*************************************************
******************* ORCA 6.1.0-f.0 ******************
*************************************************
$Calculation_Status
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   &version [&Type "String"] "6.1.0-f.0"
   &progName [&Type "String"] "LeanSCF"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
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$SCF_Mulliken_Population_Analysis
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   &Method [&Type "String"] "SCF"
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$SCF_Mayer_Population_Analysis
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   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
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18                                     9.3660361796398384e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
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16                                     1.0696283203934198e+00
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   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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16                                    -6.9628320393419818e-02
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   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8815712637367614e+00
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3                                      3.9324793742955055e+00
4                                      3.9149559529151770e+00
5                                      3.8827250353048228e+00
6                                      9.6264295292602997e-01
7                                      9.5923196698851343e-01
8                                      9.6694432982045520e-01
9                                      9.7522120212585084e-01
10                                     9.6282478650853709e-01
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12                                     3.3656660029548728e+00
13                                     8.9921339178500781e-01
14                                     8.9222991928158457e-01
15                                     9.5429496692055338e-01
16                                     9.9575121546678358e-01
17                                     1.8646695968210452e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8815712637365838e+00
1                                      3.9636285823208830e+00
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3                                      3.9324793742951858e+00
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6                                      9.6264295292602253e-01
7                                      9.5923196698852875e-01
8                                      9.6694432982038592e-01
9                                      9.7522120212583197e-01
10                                     9.6282478650859149e-01
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14                                     8.9222991928159190e-01
15                                     9.5429496692056637e-01
16                                     9.9575121546676004e-01
17                                     1.8646695968209599e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 1
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671086133492095e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
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   &finalEn [&Type "Double"]      -1.9671086133492095e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8815929265110356e+01
   &eCorr [&Type "Double"]      -3.8527792774637808e+00
   &eXC [&Type "Double"]      -9.2668708542574137e+01
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$End
$Solvation_Details
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   &SurfaceArea [&Type "Double"]       6.3612589720400001e+02
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$SCF_Timings
   &GeometryIndex 1
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   &INT_DENS [&Type "Double"]       1.8535600000004893e-01
   &INT_DENSIO [&Type "Double"]       1.0046157054000001e+04
   &INT_FUNC [&Type "Double"]       1.5214000000004724e-02
   &INT_POT [&Type "Double"]       2.0674599999998478e-01
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   &vdW [&Type "Double"]      -3.4967776373395300e-02
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -1.9671435811255828e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
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                                                         0

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5                                     -6.9576657905320893e-06
6                                      1.2887762385141509e-05
7                                     -2.2492823106758690e-05
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9                                     -8.9659207385364595e-06
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11                                     8.3652222710275167e-06
12                                     1.9513208067645281e-05
13                                     1.2557816929553418e-05
14                                     2.6915311350061803e-06
15                                     2.5255904487354441e-06
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52                                    -1.0465382704322607e-05
53                                    -2.2947442186251857e-05
   &Method [&Type "String"] "SCF"
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              H     -3.245778080263   -0.832510624004    7.190949471206
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              Cu     3.615411918167    4.722826412388    1.689546525806
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12                                    -1.7818676234733211e-01
13                                     3.2296425172120413e-01
14                                     3.3062564431681207e-01
15                                     2.2225110554079386e-01
16                                    -6.9653291943919005e-02
17                                     5.8791316285145001e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0904913668444038e-01
1                                     -4.6908841083485697e-02
2                                     -1.3826071162109432e-01
3                                     -5.7855047731592890e-02
4                                     -1.0677186225688740e-01
5                                     -7.4771666962107908e-02
6                                      1.5966327716900908e-01
7                                      1.6027913089946655e-01
8                                      1.6596659431776839e-01
9                                      1.6078096573676370e-01
10                                     1.5957994866109726e-01
11                                    -1.0634374499328381e-01
12                                     1.6364605173311109e-01
13                                     2.2246107290830031e-01
14                                     2.3210545156907791e-01
15                                     1.9199241016163460e-01
16                                    -1.9946297598491536e-01
17                                     2.2294908416156289e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4403090655523589e+00
1                                      1.3727394873458285e+00
2                                      9.6761010455307539e-01
3                                      1.2739884468132576e+00
4                                      9.6190196490389190e-01
5                                      1.2331091922008977e+00
6                                      1.1509523568128928e+00
7                                      1.4810236078287811e+00
8                                      9.6288036415145006e-01
9                                      1.3463143692369022e+00
10                                     9.6362492824748780e-01
11                                     9.5918682194230043e-01
12                                     1.2059429696921438e+00
13                                     9.1700279821131148e-01
14                                     4.9743105395815268e-01
15                                     8.7233175394115881e-01
16                                     8.7086282001896986e-01
17                                     2.9258270002329123e-01
18                                     9.3660797899679449e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132582726473093e+00
1                                      6.1789504353954543e+00
2                                      5.8021076629937633e+00
3                                      6.1863719999461102e+00
4                                      6.1220683175519888e+00
5                                      6.0884661422510256e+00
6                                      8.3938431597687524e-01
7                                      8.3493667883031564e-01
8                                      8.3749619784971130e-01
9                                      8.5314683898543642e-01
10                                     8.3946874723836484e-01
11                                     5.9911366539063966e+00
12                                     7.1781867623473339e+00
13                                     6.7703574827879587e-01
14                                     6.6937435568318826e-01
15                                     7.7774889445920592e-01
16                                     1.0696532919439188e+00
17                                     2.8941208683714869e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1325827264730925e-01
1                                     -1.7895043539545430e-01
2                                      1.9789233700623665e-01
3                                     -1.8637199994611020e-01
4                                     -1.2206831755198877e-01
5                                     -8.8466142251025559e-02
6                                      1.6061568402312476e-01
7                                      1.6506332116968436e-01
8                                      1.6250380215028870e-01
9                                      1.4685316101456358e-01
10                                     1.6053125276163516e-01
11                                     8.8633460936033970e-03
12                                    -1.7818676234733388e-01
13                                     3.2296425172120413e-01
14                                     3.3062564431681174e-01
15                                     2.2225110554079408e-01
16                                    -6.9653291943918783e-02
17                                     5.8791316285130790e-02
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8815937099656574e+00
1                                      3.9636594205567501e+00
2                                      3.6508706509473647e+00
3                                      3.9325464640927130e+00
4                                      3.9149953243771822e+00
5                                      3.8827834981482496e+00
6                                      9.6264056116029384e-01
7                                      9.5923375758255935e-01
8                                      9.6694610531037228e-01
9                                      9.7521859602211958e-01
10                                     9.6282618644930329e-01
11                                     3.9049688492010759e+00
12                                     3.3656667564426161e+00
13                                     8.9921272612035907e-01
14                                     8.9222992543758606e-01
15                                     9.5431208012861113e-01
16                                     9.9575186227839407e-01
17                                     1.8646605713337934e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8815937099658520e+00
1                                      3.9636594205567119e+00
2                                      3.6508706509474793e+00
3                                      3.9325464640928320e+00
4                                      3.9149953243771938e+00
5                                      3.8827834981482310e+00
6                                      9.6264056116029928e-01
7                                      9.5923375758251805e-01
8                                      9.6694610531032876e-01
9                                      9.7521859602212002e-01
10                                     9.6282618644929863e-01
11                                     3.9049688492011532e+00
12                                     3.3656667564425344e+00
13                                     8.9921272612034142e-01
14                                     8.9222992543756141e-01
15                                     9.5431208012862423e-01
16                                     9.9575186227837476e-01
17                                     1.8646605713336442e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 2
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671086039390402e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 2
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671086039390402e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8815936734460152e+01
   &eCorr [&Type "Double"]      -3.8527790177150303e+00
   &eXC [&Type "Double"]      -9.2668715752175189e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 2
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034391500000001e-01
   &NPoints [&Type "Integer"] 1690
   &SurfaceArea [&Type "Double"]       6.3612706934400001e+02
$End
$SCF_Timings
   &GeometryIndex 2
   &TOTAL [&Type "Double"]       6.7394220000000011e+00
   &PREP [&Type "Double"]       1.5377790000000000e+00
   &FOCK [&Type "Double"]       4.1790420000000008e+00
   &DENS [&Type "Double"]       3.6823000000000050e-02
   &ETOT [&Type "Double"]       1.3011619999999988e+00
   &POP [&Type "Double"]       6.1097000000000179e-02
   &TRAFO [&Type "Double"]       5.7277000000000911e-02
   &DIIS [&Type "Double"]       5.5858000000000185e-02
   &SOSCF [&Type "Double"]       1.2066499999999980e-01
   &XC [&Type "Double"]       8.3726100000000026e-01
   &FOCKSTART [&Type "Double"]       3.2026000000000332e-02
   &SOLV [&Type "Double"]       3.5008199999999956e-01
   &SOLV_INIT [&Type "Double"]       1.3007599999999986e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       3.6696999999999314e-02
   &INT_DENS [&Type "Double"]       4.0057999999996152e-02
   &INT_DENSIO [&Type "Double"]       7.1526304699999991e+02
   &INT_FUNC [&Type "Double"]       3.5719999999992424e-03
   &INT_POT [&Type "Double"]       3.9912000000004166e-02
   &INT_POTIO [&Type "Double"]       1.3790000000017955e-03
   &INT_SUM [&Type "Double"]       4.5099999999997920e-04
   &SPLITRIJ [&Type "Double"]       2.5064000000000042e-01
   &COSX [&Type "Double"]       3.4170239999999996e+00
$End
$VdW_Correction
   &GeometryIndex 2
   &vdW [&Type "Double"]      -3.4967736702805313e-02
$End
$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -1.9671435716757430e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 2
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9973722767050255e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.5796668983247814e+01
1                                      3.5345832293027613e+00
2                                     -4.9381435193359486e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5186658666924306e+01
1                                     -2.0781396173458342e+00
2                                      7.4858679911595054e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      6.1001031632350866e-01
1                                      1.4564436119569271e+00
2                                      2.5477244718235568e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.644046894960    3.436654964754    3.029754104507
              C     -3.586713467189    5.036737613372    2.838946288756
              C     -1.372252730241    4.534484790188    4.222782541443
              C     -1.259294579107    2.393349065949    5.797755582766
              C     -3.325008603715    0.812080187751    5.979166582502
              C     -5.514496608596    1.326307175086    4.595692545473
              H     -7.344958916291    3.825903723019    1.965969389358
              H     -7.122055965844    0.070961218822    4.745519538466
              H     -3.660444040832    6.680784849120    1.624057992443
              H      0.426432980966    1.959322358194    6.870403106834
              H     -3.245965410668   -0.830600024128    7.192534139922
              C      0.669124578486    6.286765885530    3.934613278481
              N      2.892363387872    6.211561372752    5.196499816818
              H      3.177088430946    4.944473611049    6.607152132836
              H      3.906620216738    7.832002401673    5.354655553517
              H      0.325577785908    8.011675635474    2.885677319128
              H      3.301014178115    3.864840628250   -0.999831247232
              Cu     3.608909619970    4.721517141158    1.693639972306
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1339326887918233e-01
1                                     -1.7961761661270259e-01
2                                      1.9937699486370963e-01
3                                     -1.8686138456569612e-01
4                                     -1.2212271267475305e-01
5                                     -8.8829448767449470e-02
6                                      1.6048125583236961e-01
7                                      1.6491508921541365e-01
8                                      1.6232767575683626e-01
9                                      1.4668566570921227e-01
10                                     1.6039897754516652e-01
11                                     8.1370947848213859e-03
12                                    -1.8008001352018344e-01
13                                     3.2269765315816190e-01
14                                     3.3025115941797845e-01
15                                     2.2160754984729059e-01
16                                    -7.2085657815758930e-02
17                                     6.6110986705343322e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0923375247392464e-01
1                                     -4.7188159335445512e-02
2                                     -1.3833827073355742e-01
3                                     -5.8145305362391930e-02
4                                     -1.0698978051177477e-01
5                                     -7.5224895648434043e-02
6                                      1.5960692821277134e-01
7                                      1.6020047639036339e-01
8                                      1.6590782805989279e-01
9                                      1.6072837062310141e-01
10                                     1.5951949809509325e-01
11                                    -1.0766737706438345e-01
12                                     1.6251999698395547e-01
13                                     2.2226137595331785e-01
14                                     2.3187055698157888e-01
15                                     1.9195041532377122e-01
16                                    -1.9888063760433794e-01
17                                     2.2710273211096421e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4402544850443066e+00
1                                      1.3727973566832035e+00
2                                      9.6769038237661631e-01
3                                      1.2745628900194912e+00
4                                      9.6198738575044052e-01
5                                      1.2335812012462408e+00
6                                      1.1490115260573761e+00
7                                      1.4807275035559873e+00
8                                      9.6298486187746124e-01
9                                      1.3466466402413539e+00
10                                     9.6369049998580991e-01
11                                     9.5921186916397572e-01
12                                     1.2042817024779693e+00
13                                     9.1707930359385281e-01
14                                     5.0316132508642597e-01
15                                     8.7249026931284135e-01
16                                     8.7111886994813026e-01
17                                     2.9344972046724471e-01
18                                     9.3564339566386723e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133932688791823e+00
1                                      6.1796176166126981e+00
2                                      5.8006230051362904e+00
3                                      6.1868613845656997e+00
4                                      6.1221227126747557e+00
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6                                      8.3951874416763039e-01
7                                      8.3508491078458624e-01
8                                      8.3767232424316329e-01
9                                      8.5331433429078807e-01
10                                     8.3960102245483337e-01
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16                                     1.0720856578157589e+00
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   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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                                                         0

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7                                      9.5927409178047707e-01
8                                      9.6698722476412602e-01
9                                      9.7528322277825974e-01
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12                                     3.3650699425197175e+00
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15                                     9.5514172543473141e-01
16                                     9.9649389712456771e-01
17                                     1.8711185757277136e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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15                                     9.5514172543471654e-01
16                                     9.9649389712457981e-01
17                                     1.8711185757277491e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
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$SCF_Energy
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                                                         0

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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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              H      0.326370732415    8.011706790057    2.885835306901
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              Cu     3.610346781454    4.722106742975    1.693251676864
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$VdW_Correction
   &GeometryIndex 5
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$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -1.9671435699699443e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
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   &Method [&Type "String"] "SCF"
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$Geometry
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              H     -3.247237316842   -0.828699308389    7.195877109546
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              H      3.170885539966    4.942741676122    6.609390142809
              H      3.901298280037    7.832936741651    5.361629655356
              H      0.327475055369    8.010617236219    2.885802404749
              H      3.303115132229    3.871763212236   -1.010601924199
              Cu     3.615014284949    4.725177268983    1.692486170063
$End
$SCF_Energy
   &GeometryIndex 6
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671085364368078e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &finalEn [&Type "Double"]      -1.9671085364368078e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8816545844480601e+01
   &eCorr [&Type "Double"]      -3.8529073335493140e+00
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$Solvation_Details
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0021047000000000e-01
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   &SurfaceArea [&Type "Double"]       6.3593456481199996e+02
$End
$SCF_Timings
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   &PREP [&Type "Double"]       1.1446790000000000e+00
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   &INT_DENS [&Type "Double"]       5.8316999999997066e-02
   &INT_DENSIO [&Type "Double"]       7.9586676199999988e+02
   &INT_FUNC [&Type "Double"]       4.9919999999938902e-03
   &INT_POT [&Type "Double"]       6.9119999999996740e-02
   &INT_POTIO [&Type "Double"]       1.7390000000010453e-03
   &INT_SUM [&Type "Double"]       1.8120400000000059e-01
   &SPLITRIJ [&Type "Double"]       2.5526300000000002e-01
   &COSX [&Type "Double"]       3.5527199999999999e+00
$End
$VdW_Correction
   &GeometryIndex 6
   &vdW [&Type "Double"]      -3.4983740991873916e-02
$End
$Single_Point_Data
   &GeometryIndex 6
   &FinalEnergy [&Type "Double"]      -1.9671435201777997e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 6
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   &Method [&Type "String"] "SCF"
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$Geometry
   &GeometryIndex 7
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              Cu     3.615677702537    4.727363926395    1.692596544262
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$SCF_Mulliken_Population_Analysis
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12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1344328308553120e-01
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10                                     1.6032355153576960e-01
11                                     9.8279620239951626e-03
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15                                     2.2139257521153888e-01
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$SCF_Loewdin_Population_Analysis
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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   &Method [&Type "String"] "SCF"
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$SCF_Mayer_Population_Analysis
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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

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3                                      1.2750714483568586e+00
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5                                      1.2341060739304486e+00
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14                                     5.0352741097593046e-01
15                                     8.7270882975019448e-01
16                                     8.7119011358721821e-01
17                                     2.9443037278936585e-01
18                                     9.3454849313699473e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
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7                                                        1
8                                                        1
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12                                                       7
13                                                       1
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15                                                       1
16                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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4                                      6.1226568433679809e+00
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6                                      8.3957937550755835e-01
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8                                      8.3776390146517388e-01
9                                      8.5337070671803184e-01
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15                                     7.7860742478846090e-01
16                                     1.0751921142814755e+00
17                                     2.8928143883687948e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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8                                      1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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7                                      1.6484341961626192e-01
8                                      1.6223609853482612e-01
9                                      1.4662929328196816e-01
10                                     1.6032355153577016e-01
11                                     9.8279620240004917e-03
12                                    -1.8129239163781818e-01
13                                     3.2245338294532122e-01
14                                     3.3011306107805771e-01
15                                     2.2139257521153910e-01
16                                    -7.5192114281475542e-02
17                                     7.1856116312051910e-02
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8815902917277789e+00
1                                      3.9649660982645072e+00
2                                      3.6494337779446191e+00
3                                      3.9323971679337069e+00
4                                      3.9153034182973965e+00
5                                      3.8828596232029113e+00
6                                      9.6267898449891998e-01
7                                      9.5929809966697244e-01
8                                      9.6700022441236322e-01
9                                      9.7525214377197522e-01
10                                     9.6287868467975191e-01
11                                     3.9066058501833254e+00
12                                     3.3651592093103240e+00
13                                     8.9982645160489771e-01
14                                     8.9285219053945286e-01
15                                     9.5500961196270495e-01
16                                     9.9609200689916710e-01
17                                     1.8720351010071354e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8815902917277141e+00
1                                      3.9649660982643473e+00
2                                      3.6494337779444450e+00
3                                      3.9323971679335727e+00
4                                      3.9153034182974755e+00
5                                      3.8828596232029291e+00
6                                      9.6267898449890743e-01
7                                      9.5929809966698465e-01
8                                      9.6700022441230238e-01
9                                      9.7525214377195169e-01
10                                     9.6287868467977822e-01
11                                     3.9066058501832757e+00
12                                     3.3651592093104679e+00
13                                     8.9982645160492936e-01
14                                     8.9285219053945919e-01
15                                     9.5500961196268119e-01
16                                     9.9609200689913791e-01
17                                     1.8720351010072207e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 7
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671085939548466e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 7
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671085939548466e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8816166103496485e+01
   &eCorr [&Type "Double"]      -3.8528806342607478e+00
   &eXC [&Type "Double"]      -9.2669046737757228e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 7
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0020578700000000e-01
   &NPoints [&Type "Integer"] 1689
   &SurfaceArea [&Type "Double"]       6.3598998940499996e+02
$End
$SCF_Timings
   &GeometryIndex 7
   &TOTAL [&Type "Double"]       1.6555828000000002e+01
   &PREP [&Type "Double"]       1.5222599999999999e+00
   &FOCK [&Type "Double"]       1.4569846000000000e+01
   &DENS [&Type "Double"]       1.1400499999999880e-01
   &ETOT [&Type "Double"]       4.9632399999999510e-01
   &POP [&Type "Double"]       7.7725000000000932e-02
   &TRAFO [&Type "Double"]       4.7129999999999228e-02
   &DIIS [&Type "Double"]       6.2485000000000568e-02
   &SOSCF [&Type "Double"]       3.9616199999999946e-01
   &XC [&Type "Double"]       4.9533209999999981e+00
   &FOCKSTART [&Type "Double"]       2.8772000000000242e-02
   &SOLV [&Type "Double"]       2.9064509999999988e+00
   &SOLV_INIT [&Type "Double"]       1.3457499999999989e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.0982399999997750e-01
   &INT_DENS [&Type "Double"]       9.6669000000012772e-02
   &INT_DENSIO [&Type "Double"]       3.7534334689999996e+03
   &INT_FUNC [&Type "Double"]       1.0181000000007323e-02
   &INT_POT [&Type "Double"]       9.4851000000007346e-02
   &INT_POTIO [&Type "Double"]       3.6560000000021020e-03
   &INT_SUM [&Type "Double"]       7.8662999999996153e-02
   &SPLITRIJ [&Type "Double"]       5.1245099999999866e-01
   &COSX [&Type "Double"]       6.0053079999999968e+00
$End
$VdW_Correction
   &GeometryIndex 7
   &vdW [&Type "Double"]      -3.4982854775571351e-02
$End
$Single_Point_Data
   &GeometryIndex 7
   &FinalEnergy [&Type "Double"]      -1.9671435768096221e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 7
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9844472123536550e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.5857140500142096e+01
1                                      3.5317050683577271e+00
2                                     -4.9559862931664087e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5204027535669105e+01
1                                     -2.0845616654984562e+00
2                                      7.4830685218490638e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      6.5311296447299050e-01
1                                      1.4471434028592709e+00
2                                      2.5270822286826551e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 8
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.640400244858    3.434883140487    3.026558971679
              C     -3.580429600627    5.031204857331    2.831722884300
              C     -1.367237732384    4.529439532972    4.217162446057
              C     -1.257206688847    2.391446035080    5.796027267919
              C     -3.325583079415    0.813667850535    5.981554494693
              C     -5.514575773603    1.328209418999    4.597759680876
              H     -7.340723952528    3.824682024912    1.962009347341
              H     -7.124345466635    0.076128668651    4.751022280473
              H     -3.651884099368    6.672573174214    1.613054793965
              H      0.427850540632    1.956617941301    6.869449936172
              H     -3.248496056112   -0.826291701431    7.198749470683
              C      0.676434679960    6.280702093450    3.928191085042
              N      2.895310317150    6.210062574636    5.201173553211
              H      3.174668762486    4.944138739656    6.613710318013
              H      3.904634919430    7.832873431358    5.364730359274
              H      0.331257331014    8.006963160378    2.882010050395
              H      3.263346877384    3.885490609946   -0.996533866089
              Cu     3.609273227883    4.726031045538    1.696635564319
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 8
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1340510599464526e-01
1                                     -1.8079464257467315e-01
2                                      1.9941874179093944e-01
3                                     -1.8696825376787096e-01
4                                     -1.2261691678972397e-01
5                                     -8.9398607640477579e-02
6                                      1.6029970368645818e-01
7                                      1.6468705902331093e-01
8                                      1.6206096725018149e-01
9                                      1.4646763346168812e-01
10                                     1.6019120370956519e-01
11                                     8.9989353742385703e-03
12                                    -1.8320250545042693e-01
13                                     3.2217664789367784e-01
14                                     3.2973985258187744e-01
15                                     2.2072347121207625e-01
16                                    -7.7684805303981141e-02
17                                     7.9306621538201227e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 8
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0947091159358635e-01
1                                     -4.7741078083641142e-02
2                                     -1.3836585020351411e-01
3                                     -5.8700064314532341e-02
4                                     -1.0728836042972745e-01
5                                     -7.5927661207193076e-02
6                                      1.5952111397303337e-01
7                                      1.6008879347387839e-01
8                                      1.6582089626571228e-01
9                                      1.6062108460824753e-01
10                                     1.5942554926296404e-01
11                                    -1.0990944092697141e-01
12                                     1.6146202822975741e-01
13                                     2.2193645792199101e-01
14                                     2.3156822347091421e-01
15                                     1.9185085335856655e-01
16                                    -1.9735490734147265e-01
17                                     2.3246327353600549e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 8
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4401997281291725e+00
1                                      1.3728175685374744e+00
2                                      9.6774723210295432e-01
3                                      1.2756250754024727e+00
4                                      9.6217850711018482e-01
5                                      1.2346413300305257e+00
6                                      1.1466827214170363e+00
7                                      1.4800462503474032e+00
8                                      9.6306262988704761e-01
9                                      1.3473538921786257e+00
10                                     9.6378538577414119e-01
11                                     9.5931562773870227e-01
12                                     1.2017942845970460e+00
13                                     9.1727793751891185e-01
14                                     5.0920324560079000e-01
15                                     8.7288750635933299e-01
16                                     8.7145408902627941e-01
17                                     2.9527700613261482e-01
18                                     9.3352352778697967e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134051059946444e+00
1                                      6.1807946425746758e+00
2                                      5.8005812582090623e+00
3                                      6.1869682537678710e+00
4                                      6.1226169167897275e+00
5                                      6.0893986076404794e+00
6                                      8.3970029631354148e-01
7                                      8.3531294097668951e-01
8                                      8.3793903274981818e-01
9                                      8.5353236653831255e-01
10                                     8.3980879629043503e-01
11                                     5.9910010646257605e+00
12                                     7.1832025054504278e+00
13                                     6.7782335210632250e-01
14                                     6.7026014741812268e-01
15                                     7.7927652878792375e-01
16                                     1.0776848053039816e+00
17                                     2.8920693378461792e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1340510599464437e-01
1                                     -1.8079464257467581e-01
2                                      1.9941874179093766e-01
3                                     -1.8696825376787096e-01
4                                     -1.2261691678972753e-01
5                                     -8.9398607640479355e-02
6                                      1.6029970368645852e-01
7                                      1.6468705902331049e-01
8                                      1.6206096725018182e-01
9                                      1.4646763346168745e-01
10                                     1.6019120370956497e-01
11                                     8.9989353742394584e-03
12                                    -1.8320250545042782e-01
13                                     3.2217664789367750e-01
14                                     3.2973985258187732e-01
15                                     2.2072347121207625e-01
16                                    -7.7684805303981586e-02
17                                     7.9306621538208333e-02
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8814703529931229e+00
1                                      3.9661029228532101e+00
2                                      3.6458051579637978e+00
3                                      3.9330487867617006e+00
4                                      3.9151489561979904e+00
5                                      3.8830431454215546e+00
6                                      9.6269785035082389e-01
7                                      9.5934022891658166e-01
8                                      9.6704006074218518e-01
9                                      9.7532752208347784e-01
10                                     9.6290432028675610e-01
11                                     3.9088014382670959e+00
12                                     3.3645321781132136e+00
13                                     9.0015498488981849e-01
14                                     8.9326928704687591e-01
15                                     9.5587411516572618e-01
16                                     9.9681319677311864e-01
17                                     1.8782660641489599e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8814703529931958e+00
1                                      3.9661029228531754e+00
2                                      3.6458051579635233e+00
3                                      3.9330487867615158e+00
4                                      3.9151489561979744e+00
5                                      3.8830431454214009e+00
6                                      9.6269785035084665e-01
7                                      9.5934022891655335e-01
8                                      9.6704006074218718e-01
9                                      9.7532752208347606e-01
10                                     9.6290432028674888e-01
11                                     3.9088014382669218e+00
12                                     3.3645321781131781e+00
13                                     9.0015498488982049e-01
14                                     8.9326928704687625e-01
15                                     9.5587411516570064e-01
16                                     9.9681319677312674e-01
17                                     1.8782660641489386e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 8
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671085466594129e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 8
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671085466594129e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8817008340982994e+01
   &eCorr [&Type "Double"]      -3.8530579142203032e+00
   &eXC [&Type "Double"]      -9.2670066255203295e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 8
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0003225900000000e-01
   &NPoints [&Type "Integer"] 1689
   &SurfaceArea [&Type "Double"]       6.3566254855199998e+02
$End
$SCF_Timings
   &GeometryIndex 8
   &TOTAL [&Type "Double"]       1.2968702000000000e+01
   &PREP [&Type "Double"]       2.4649389999999998e+00
   &FOCK [&Type "Double"]       1.0629939000000002e+01
   &DENS [&Type "Double"]       1.7290500000000009e-01
   &ETOT [&Type "Double"]       6.4814099999999986e-01
   &POP [&Type "Double"]       6.9723999999999009e-02
   &TRAFO [&Type "Double"]       8.7295999999999374e-02
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   &eExchange [&Type "Double"]      -8.8817022506881301e+01
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$End
$Solvation_Details
   &GeometryIndex 11
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &NPoints [&Type "Integer"] 1687
   &SurfaceArea [&Type "Double"]       6.3573811304200001e+02
$End
$SCF_Timings
   &GeometryIndex 11
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   &PREP [&Type "Double"]       1.1062780000000001e+00
   &FOCK [&Type "Double"]       4.6447000000000003e+00
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   &INT_DENSIO [&Type "Double"]       6.9699848299999985e+02
   &INT_FUNC [&Type "Double"]       5.0019999999975084e-03
   &INT_POT [&Type "Double"]       6.8093000000001958e-02
   &INT_POTIO [&Type "Double"]       1.8910000000014193e-03
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   &SPLITRIJ [&Type "Double"]       2.7288800000000046e-01
   &COSX [&Type "Double"]       3.6189370000000003e+00
$End
$VdW_Correction
   &GeometryIndex 11
   &vdW [&Type "Double"]      -3.5005330291740057e-02
$End
$Single_Point_Data
   &GeometryIndex 11
   &FinalEnergy [&Type "Double"]      -1.9671434936514929e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 11
   &NAtoms [&Type "Integer"] 18
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                                                         0

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12                                    -2.2223463598232835e-05
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 12
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              C     -5.639343917316    3.433882668148    3.026185502846
              C     -3.577783181983    5.028006925987    2.828618810399
              C     -1.365230928050    4.526639312682    4.214545967805
              C     -1.256706596514    2.390625869075    5.795570242088
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              H     -7.126441822302    0.079002304195    4.755773862579
              H     -3.648222000764    6.667896599926    1.607870011000
              H      0.427994379532    1.955865291546    6.869631085805
              H     -3.250567537815   -0.823419131825    7.203615599127
              C      0.680548120611    6.277342734756    3.924711934249
              N      2.894931453084    6.208547606912    5.204428439143
              H      3.168760191408    4.942311705679    6.617587529186
              H      3.900416661053    7.833044638424    5.373473305095
              H      0.333708690486    8.006012957845    2.883067209829
              H      3.258408734359    3.894693524329   -1.010841164257
              Cu     3.613171429498    4.730127592966    1.694720244401
$End
$SCF_Energy
   &GeometryIndex 12
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671085615817742e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671085615817742e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8816441779081643e+01
   &eCorr [&Type "Double"]      -3.8529817821013470e+00
   &eXC [&Type "Double"]      -9.2669423561182995e+01
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$End
$Solvation_Details
   &GeometryIndex 12
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0008210700000000e-01
   &NPoints [&Type "Integer"] 1689
   &SurfaceArea [&Type "Double"]       6.3581181654000000e+02
$End
$SCF_Timings
   &GeometryIndex 12
   &TOTAL [&Type "Double"]       1.0571314000000001e+01
   &PREP [&Type "Double"]       2.5439059999999998e+00
   &FOCK [&Type "Double"]       9.0644789999999986e+00
   &DENS [&Type "Double"]       9.5312999999999093e-02
   &ETOT [&Type "Double"]       5.9015999999999735e-02
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   &FOCKSTART [&Type "Double"]       2.8931000000000040e-02
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   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.1688200000000837e-01
   &INT_DENS [&Type "Double"]       1.1206300000000624e-01
   &INT_DENSIO [&Type "Double"]       2.7435803900000001e+03
   &INT_FUNC [&Type "Double"]       1.0107999999982020e-02
   &INT_POT [&Type "Double"]       1.1261099999998603e-01
   &INT_POTIO [&Type "Double"]       3.7270000000027004e-03
   &INT_SUM [&Type "Double"]       9.0909999999999602e-02
   &SPLITRIJ [&Type "Double"]       5.0753200000000120e-01
   &COSX [&Type "Double"]       5.3878379999999995e+00
$End
$VdW_Correction
   &GeometryIndex 12
   &vdW [&Type "Double"]      -3.5002099720874522e-02
$End
$Single_Point_Data
   &GeometryIndex 12
   &FinalEnergy [&Type "Double"]      -1.9671435636814952e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 12
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.2403543531720399e-04
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12                                    -6.9888583879688406e-06
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53                                     2.9410237164600496e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$Geometry
   &GeometryIndex 13
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              H      0.333996401248    8.006436947797    2.882625646775
              H      3.257229620372    3.890450982446   -1.007729044800
              Cu     3.611374236445    4.727739888464    1.695119494882
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 13
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1338580866098358e-01
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2                                      1.9841362222319603e-01
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5                                     -8.9574789338551675e-02
6                                      1.6023874748029998e-01
7                                      1.6462396705206572e-01
8                                      1.6199300383429227e-01
9                                      1.4632014786765435e-01
10                                     1.6013628857787188e-01
11                                     1.0108433757474167e-02
12                                    -1.8405188443216947e-01
13                                     3.2197837969732612e-01
14                                     3.2964021011564648e-01
15                                     2.2057017785435729e-01
16                                    -8.0480776225996475e-02
17                                     8.4314859531222197e-02
   &Method [&Type "String"] "SCF"
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 13
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
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8                                                        1
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12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0950592068142129e-01
1                                     -4.7975193415308759e-02
2                                     -1.3831397587189276e-01
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8                                      1.6579441921704696e-01
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11                                    -1.1076448526984617e-01
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15                                     1.9181104191624621e-01
16                                    -1.9660913861173657e-01
17                                     2.3341002157071244e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4400824194504951e+00
1                                      1.3728031311996667e+00
2                                      9.6778611914652268e-01
3                                      1.2761782550976803e+00
4                                      9.6223656001520474e-01
5                                      1.2348945050480900e+00
6                                      1.1460580025689489e+00
7                                      1.4796366510548460e+00
8                                      9.6316999101744349e-01
9                                      1.3476794377441021e+00
10                                     9.6380172134222541e-01
11                                     9.5935016715648147e-01
12                                     1.2017423077198586e+00
13                                     9.1733277836887006e-01
14                                     5.0943059655651146e-01
15                                     8.7303862765711437e-01
16                                     8.7150291293690274e-01
17                                     2.9579473568075593e-01
18                                     9.3266199556755103e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133858086609854e+00
1                                      6.1812409089502305e+00
2                                      5.8015863777768040e+00
3                                      6.1866939934722396e+00
4                                      6.1229096769114637e+00
5                                      6.0895747893385508e+00
6                                      8.3976125251969935e-01
7                                      8.3537603294793450e-01
8                                      8.3800699616570817e-01
9                                      8.5367985213234499e-01
10                                     8.3986371142212801e-01
11                                     5.9898915662425249e+00
12                                     7.1840518844321686e+00
13                                     6.7802162030267366e-01
14                                     6.7035978988435296e-01
15                                     7.7942982214564271e-01
16                                     1.0804807762259963e+00
17                                     2.8915685140468764e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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12                                     7.0000000000000000e+00
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16                                     1.0000000000000000e+00
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1338580866098535e-01
1                                     -1.8124090895023048e-01
2                                      1.9841362222319603e-01
3                                     -1.8669399347223958e-01
4                                     -1.2290967691146371e-01
5                                     -8.9574789338550787e-02
6                                      1.6023874748030065e-01
7                                      1.6462396705206550e-01
8                                      1.6199300383429183e-01
9                                      1.4632014786765501e-01
10                                     1.6013628857787199e-01
11                                     1.0108433757475055e-02
12                                    -1.8405188443216858e-01
13                                     3.2197837969732634e-01
14                                     3.2964021011564704e-01
15                                     2.2057017785435729e-01
16                                    -8.0480776225996253e-02
17                                     8.4314859531236408e-02
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8813838289591311e+00
1                                      3.9666331058795965e+00
2                                      3.6468434856112273e+00
3                                      3.9324443908912778e+00
4                                      3.9152841955043209e+00
5                                      3.8830895899971836e+00
6                                      9.6270422908930353e-01
7                                      9.5936168910942343e-01
8                                      9.6703918365459929e-01
9                                      9.7533342795131506e-01
10                                     9.6291689383915746e-01
11                                     3.9086029851392716e+00
12                                     3.3647152072634157e+00
13                                     9.0040527312423224e-01
14                                     8.9342702812775832e-01
15                                     9.5576789262246975e-01
16                                     9.9646315921381678e-01
17                                     1.8785674295301504e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8813838289592093e+00
1                                      3.9666331058795876e+00
2                                      3.6468434856112859e+00
3                                      3.9324443908912965e+00
4                                      3.9152841955042943e+00
5                                      3.8830895899972848e+00
6                                      9.6270422908936459e-01
7                                      9.5936168910943675e-01
8                                      9.6703918365463415e-01
9                                      9.7533342795130107e-01
10                                     9.6291689383912260e-01
11                                     3.9086029851392485e+00
12                                     3.3647152072634903e+00
13                                     9.0040527312425001e-01
14                                     8.9342702812776609e-01
15                                     9.5576789262246775e-01
16                                     9.9646315921383577e-01
17                                     1.8785674295301931e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
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8                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
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15                                     0.0000000000000000e+00
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 13
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671085564600903e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 13
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671085564600903e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8816614527548339e+01
   &eCorr [&Type "Double"]      -3.8530006159700672e+00
   &eXC [&Type "Double"]      -9.2669615143518399e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 13
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0007790699999999e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3578743436499997e+02
$End
$SCF_Timings
   &GeometryIndex 13
   &TOTAL [&Type "Double"]       1.0581177000000000e+01
   &PREP [&Type "Double"]       1.3201250000000000e+00
   &FOCK [&Type "Double"]       8.9803870000000003e+00
   &DENS [&Type "Double"]       9.4724999999998616e-02
   &ETOT [&Type "Double"]       5.6014999999999926e-02
   &POP [&Type "Double"]       9.5742000000001326e-02
   &TRAFO [&Type "Double"]       4.5301000000000258e-02
   &DIIS [&Type "Double"]       5.8999000000000024e-02
   &SOSCF [&Type "Double"]       3.3575500000000114e-01
   &XC [&Type "Double"]       1.7982419999999979e+00
   &FOCKSTART [&Type "Double"]       3.3372000000000401e-02
   &SOLV [&Type "Double"]       8.3944500000000177e-01
   &SOLV_INIT [&Type "Double"]       1.1545099999999997e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.1362600000002043e-01
   &INT_DENS [&Type "Double"]       1.0718799999997763e-01
   &INT_DENSIO [&Type "Double"]       2.4773299410000000e+03
   &INT_FUNC [&Type "Double"]       9.8770000000367730e-03
   &INT_POT [&Type "Double"]       1.0043199999997832e-01
   &INT_POTIO [&Type "Double"]       4.0529999999932009e-03
   &INT_SUM [&Type "Double"]       4.7899999999634346e-04
   &SPLITRIJ [&Type "Double"]       1.5333510000000010e+00
   &COSX [&Type "Double"]       5.2879290000000001e+00
$End
$VdW_Correction
   &GeometryIndex 13
   &vdW [&Type "Double"]      -3.5004306964592988e-02
$End
$Single_Point_Data
   &GeometryIndex 13
   &FinalEnergy [&Type "Double"]      -1.9671435607670549e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 13
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9725316385822729e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.5903640871127379e+01
1                                      3.5190821013901719e+00
2                                     -4.9745032116684209e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5204512999315217e+01
1                                     -2.0798155533267693e+00
2                                      7.4796332212395145e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      6.9912787181216274e-01
1                                      1.4392665480634026e+00
2                                      2.5051300095710936e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 14
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.635901667123    3.432908918729    3.022398427446
              C     -3.574890327610    5.027984484468    2.826844900454
              C     -1.363195964067    4.527324576163    4.214510475078
              C     -1.255877763579    2.392304325754    5.797017644172
              C     -3.325202222218    0.815480576977    5.983279716584
              C     -5.512588856079    1.328419971163    4.596708591166
              H     -7.335089974552    3.821962493826    1.955719932718
              H     -7.122998333262    0.077206963308    4.750343115266
              H     -3.644486554118    6.667251050530    1.605225112958
              H      0.428093008040    1.958246854393    6.872495522709
              H     -3.249753193529   -0.822529169243    7.203226262756
              C      0.683263222906    6.276787493270    3.923693973199
              N      2.898658892717    6.208211722654    5.205053224587
              H      3.173033075273    4.943867292932    6.619838368901
              H      3.906291340919    7.831700987966    5.371358043959
              H      0.338781814122    8.004128549608    2.879116603184
              H      3.218698420679    3.901173834566   -0.990948902313
              Cu     3.605059043039    4.726391670951    1.699107625500
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 14
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1335635790193521e-01
1                                     -1.8209744758212132e-01
2                                      2.0025224422940635e-01
3                                     -1.8729059640949330e-01
4                                     -1.2282488932658620e-01
5                                     -9.0102463288387113e-02
6                                      1.6011448492841107e-01
7                                      1.6445805300090321e-01
8                                      1.6181150033091063e-01
9                                      1.4614370763137652e-01
10                                     1.5999531080792861e-01
11                                     9.2025044329755445e-03
12                                    -1.8602398980537238e-01
13                                     3.2170565399037487e-01
14                                     3.2926029346148233e-01
15                                     2.1987821636493510e-01
16                                    -8.3008221723871900e-02
17                                     9.1881996859427773e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 14
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0969660954215588e-01
1                                     -4.8259255858733141e-02
2                                     -1.3839684623786130e-01
3                                     -5.9244554506392433e-02
4                                     -1.0757625810869342e-01
5                                     -7.6621653735410966e-02
6                                      1.5943749626907433e-01
7                                      1.5998161496198271e-01
8                                      1.6573327925049575e-01
9                                      1.6050853371340779e-01
10                                     1.5933800888671001e-01
11                                    -1.1207840053897211e-01
12                                     1.6053050911968914e-01
13                                     2.2165048922333153e-01
14                                     2.3130305877864821e-01
15                                     1.9176226444627043e-01
16                                    -1.9596037997221782e-01
17                                     2.3758870385119835e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 14
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4400441902006664e+00
1                                      1.3728348845605609e+00
2                                      9.6784925475959938e-01
3                                      1.2767813100251386e+00
4                                      9.6232871043746426e-01
5                                      1.2354736503752657e+00
6                                      1.1440272696775553e+00
7                                      1.4793123846538336e+00
8                                      9.6324603269146802e-01
9                                      1.3479586764186839e+00
10                                     9.6385817547667363e-01
11                                     9.5942995368587869e-01
12                                     1.2000889113768405e+00
13                                     9.1746667969487228e-01
14                                     5.1512913117758108e-01
15                                     8.7320293661748571e-01
16                                     8.7176997129127987e-01
17                                     2.9661533215329339e-01
18                                     9.3156935183108724e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133563579019343e+00
1                                      6.1820974475821266e+00
2                                      5.7997477557705945e+00
3                                      6.1872905964094915e+00
4                                      6.1228248893265826e+00
5                                      6.0901024632883836e+00
6                                      8.3988551507158915e-01
7                                      8.3554194699909756e-01
8                                      8.3818849966908915e-01
9                                      8.5385629236862337e-01
10                                     8.4000468919207094e-01
11                                     5.9907974955670227e+00
12                                     7.1860239898053706e+00
13                                     6.7829434600962490e-01
14                                     6.7073970653851744e-01
15                                     7.8012178363506490e-01
16                                     1.0830082217238721e+00
17                                     2.8908118003140597e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1335635790193432e-01
1                                     -1.8209744758212665e-01
2                                      2.0025224422940546e-01
3                                     -1.8729059640949153e-01
4                                     -1.2282488932658264e-01
5                                     -9.0102463288383561e-02
6                                      1.6011448492841085e-01
7                                      1.6445805300090244e-01
8                                      1.6181150033091085e-01
9                                      1.4614370763137663e-01
10                                     1.5999531080792906e-01
11                                     9.2025044329773209e-03
12                                    -1.8602398980537060e-01
13                                     3.2170565399037510e-01
14                                     3.2926029346148256e-01
15                                     2.1987821636493510e-01
16                                    -8.3008221723872122e-02
17                                     9.1881996859402904e-02
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8812498890341969e+00
1                                      3.9678154179122185e+00
2                                      3.6430347390407380e+00
3                                      3.9331466496989229e+00
4                                      3.9150435179072307e+00
5                                      3.8832411707545447e+00
6                                      9.6272022068458352e-01
7                                      9.5940128112053236e-01
8                                      9.6708589940307566e-01
9                                      9.7542668484833239e-01
10                                     9.6294406962879742e-01
11                                     3.9109554503466475e+00
12                                     3.3640645732647627e+00
13                                     9.0072900383886512e-01
14                                     8.9384815783296512e-01
15                                     9.5665367575402682e-01
16                                     9.9716030141894307e-01
17                                     1.8845474881056887e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8812498890340636e+00
1                                      3.9678154179120124e+00
2                                      3.6430347390407753e+00
3                                      3.9331466496989167e+00
4                                      3.9150435179070833e+00
5                                      3.8832411707544274e+00
6                                      9.6272022068458174e-01
7                                      9.5940128112046497e-01
8                                      9.6708589940304368e-01
9                                      9.7542668484828476e-01
10                                     9.6294406962873391e-01
11                                     3.9109554503466883e+00
12                                     3.3640645732647947e+00
13                                     9.0072900383887222e-01
14                                     8.9384815783297977e-01
15                                     9.5665367575399962e-01
16                                     9.9716030141894318e-01
17                                     1.8845474881057527e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
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8                                      0.0000000000000000e+00
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10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 14
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671085031635523e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 14
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671085031635523e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8817437404418058e+01
   &eCorr [&Type "Double"]      -3.8531762393959355e+00
   &eXC [&Type "Double"]      -9.2670613643813994e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
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              N      2.898366338941    6.207155647315    5.206462017742
              H      3.167606229419    4.943089718368    6.622273792237
              H      3.902930165411    7.832050124511    5.376114296762
              H      0.341339564013    8.003733227291    2.879517079996
              H      3.215884945201    3.904639732308   -1.000534694487
              Cu     3.608477677041    4.727280381000    1.697766889430
$End
$SCF_Energy
   &GeometryIndex 17
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671084540270692e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 17
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671084540270692e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8817304701200925e+01
   &eCorr [&Type "Double"]      -3.8531314496805553e+00
   &eXC [&Type "Double"]      -9.2670436150881486e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 17
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9952166999999995e-02
   &NPoints [&Type "Integer"] 1687
   &SurfaceArea [&Type "Double"]       6.3551484965400005e+02
$End
$SCF_Timings
   &GeometryIndex 17
   &TOTAL [&Type "Double"]       6.3208690000000001e+00
   &PREP [&Type "Double"]       1.1075130000000000e+00
   &FOCK [&Type "Double"]       4.3630929999999992e+00
   &DENS [&Type "Double"]       3.8342000000000098e-02
   &ETOT [&Type "Double"]       4.8338399999999915e-01
   &TRAFO [&Type "Double"]       4.7152999999999778e-02
   &DIIS [&Type "Double"]       5.8489999999999931e-02
   &SOSCF [&Type "Double"]       1.5937400000000013e-01
   &XC [&Type "Double"]       8.2641199999999992e-01
   &FOCKSTART [&Type "Double"]       3.3019999999999383e-02
   &SOLV [&Type "Double"]       4.3814500000000001e-01
   &SOLV_INIT [&Type "Double"]       1.2606799999999996e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.8753999999999085e-02
   &INT_DENS [&Type "Double"]       5.9802999999997386e-02
   &INT_DENSIO [&Type "Double"]       6.6486882099999991e+02
   &INT_FUNC [&Type "Double"]       5.0380000000007641e-03
   &INT_POT [&Type "Double"]       7.3369000000001794e-02
   &INT_POTIO [&Type "Double"]       1.7589999999980677e-03
   &INT_SUM [&Type "Double"]       2.2600000000005949e-04
   &SPLITRIJ [&Type "Double"]       2.6606199999999935e-01
   &COSX [&Type "Double"]       3.4125449999999997e+00
$End
$VdW_Correction
   &GeometryIndex 17
   &vdW [&Type "Double"]      -3.5024187027954540e-02
$End
$Single_Point_Data
   &GeometryIndex 17
   &FinalEnergy [&Type "Double"]      -1.9671434782140973e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 17
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.2282139349138630e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.7978633256502363e-06
1                                     -1.9396479929373107e-05
2                                      5.7684573439346448e-06
3                                      1.4734959147029566e-05
4                                     -1.4358881715342489e-05
5                                      3.7885955867390835e-05
6                                     -1.0683863620371758e-04
7                                     -3.1803101378263972e-05
8                                      9.6882419156985378e-05
9                                     -4.0109464259197687e-06
10                                     4.5613688424664346e-05
11                                    -1.5814279046992823e-05
12                                    -2.5039107264360888e-05
13                                    -5.7371239051997019e-06
14                                    -2.2482460739864059e-05
15                                     1.0160897574816986e-05
16                                    -3.1796129050319888e-05
17                                    -2.6210900584034845e-06
18                                    -9.4251596193949301e-07
19                                    -1.4497423946873579e-05
20                                    -4.0070826904714313e-06
21                                     1.1189423128092477e-05
22                                    -1.4811945882777585e-05
23                                    -5.4290662194942893e-06
24                                    -1.8972732056372844e-06
25                                    -2.4705859093152548e-06
26                                     2.5760785085912944e-06
27                                     4.5270311872357968e-06
28                                     2.2257556443235375e-05
29                                     5.9355656352960782e-06
30                                     2.1644630742494545e-06
31                                    -3.0061557851953497e-07
32                                     4.4396248423639556e-06
33                                     5.4879663634356578e-04
34                                    -2.5231968089154148e-04
35                                    -5.9926812649214068e-04
36                                    -9.2401651089188679e-05
37                                    -2.5753479197994594e-05
38                                    -1.6585867486824436e-04
39                                    -5.1726837186576017e-05
40                                    -9.1107711639384377e-06
41                                    -1.7585874964612863e-05
42                                    -4.6657924250903022e-05
43                                     3.1607902976523832e-05
44                                    -2.2054230383458664e-05
45                                    -2.0760832120947923e-08
46                                     2.8201715716038678e-05
47                                     5.9576097864215443e-05
48                                    -2.3365467537670210e-04
49                                     3.0993589607236443e-04
50                                     7.3849819862937638e-04
51                                    -3.5181185686979479e-05
52                                    -1.5260895636033667e-05
53                                    -9.6441639996195207e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 18
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.634865462557    3.431890982378    3.021957254824
              C     -3.571609321582    5.023723945012    2.822679428571
              C     -1.360673673013    4.523232599824    4.211062413442
              C     -1.255062472701    2.390121490918    5.795712700794
              C     -3.326717117004    0.816440032453    5.985995189631
              C     -5.514337988377    1.330350714843    4.600455452645
              H     -7.333978222638    3.821791294404    1.955464936202
              H     -7.126744248552    0.082128046469    4.757548169412
              H     -3.639763352567    6.661128422025    1.598455304685
              H      0.428593990142    1.955288630131    6.871405067758
              H     -3.252661380436   -0.819466955911    7.208844021107
              C      0.687201021022    6.272725495945    3.920334356919
              N      2.898343806347    6.207210603764    5.208799852610
              H      3.168200518047    4.942335054781    6.623777681523
              H      3.901148979298    7.832929999849    5.380875776464
              H      0.339612737573    8.002259116394    2.880387469967
              H      3.215091559964    3.912810717831   -1.005744814185
              Cu     3.610114588592    4.731922406904    1.696978375954
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 18
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1345158608319394e-01
1                                     -1.8256429346991609e-01
2                                      1.9933897868618367e-01
3                                     -1.8698699571428268e-01
4                                     -1.2325857277906582e-01
5                                     -9.0152635234789003e-02
6                                      1.6005144031012652e-01
7                                      1.6436905068139107e-01
8                                      1.6172346426312401e-01
9                                      1.4604744126368674e-01
10                                     1.5993293148111665e-01
11                                     1.0467516009718736e-02
12                                    -1.8739363903256834e-01
13                                     3.2147841854481451e-01
14                                     3.2911613940768147e-01
15                                     2.1961125135644655e-01
16                                    -8.6511550630200329e-02
17                                     9.8182640939675991e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 18
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0973835300336177e-01
1                                     -4.8500214288497823e-02
2                                     -1.3835091058172377e-01
3                                     -5.9508700633244871e-02
4                                     -1.0765969989633994e-01
5                                     -7.6840667415938313e-02
6                                      1.5940473124316190e-01
7                                      1.5994746843816743e-01
8                                      1.6570975468209426e-01
9                                      1.6045182393770718e-01
10                                     1.5930337628724989e-01
11                                    -1.1300154511160621e-01
12                                     1.6066438513791415e-01
13                                     2.2151678346480219e-01
14                                     2.3121455555601966e-01
15                                     1.9171473022338670e-01
16                                    -1.9502636397544881e-01
17                                     2.3869884593556989e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 18
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4400302960165536e+00
1                                      1.3727337703608105e+00
2                                      9.6786973600931814e-01
3                                      1.2772565853616715e+00
4                                      9.6242651922612077e-01
5                                      1.2360735959366025e+00
6                                      1.1432776520752292e+00
7                                      1.4789576256544943e+00
8                                      9.6328166679577198e-01
9                                      1.3483261402292586e+00
10                                     9.6386519310220720e-01
11                                     9.5950637095270597e-01
12                                     1.1997042686971562e+00
13                                     9.1758908449329013e-01
14                                     5.1567859226426627e-01
15                                     8.7338474385125975e-01
16                                     8.7186350095766152e-01
17                                     2.9714927907251915e-01
18                                     9.3034380735032218e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134515860831851e+00
1                                      6.1825642934699188e+00
2                                      5.8006610213138172e+00
3                                      6.1869869957142871e+00
4                                      6.1232585727790703e+00
5                                      6.0901526352347881e+00
6                                      8.3994855968987336e-01
7                                      8.3563094931860915e-01
8                                      8.3827653573687622e-01
9                                      8.5395255873631315e-01
10                                     8.4006706851888380e-01
11                                     5.9895324839902830e+00
12                                     7.1873936390325674e+00
13                                     6.7852158145518549e-01
14                                     6.7088386059231886e-01
15                                     7.8038874864355279e-01
16                                     1.0865115506302006e+00
17                                     2.8901817359060335e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
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9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1345158608318506e-01
1                                     -1.8256429346991876e-01
2                                      1.9933897868618278e-01
3                                     -1.8698699571428712e-01
4                                     -1.2325857277907026e-01
5                                     -9.0152635234788114e-02
6                                      1.6005144031012664e-01
7                                      1.6436905068139085e-01
8                                      1.6172346426312378e-01
9                                      1.4604744126368685e-01
10                                     1.5993293148111620e-01
11                                     1.0467516009716960e-02
12                                    -1.8739363903256745e-01
13                                     3.2147841854481451e-01
14                                     3.2911613940768114e-01
15                                     2.1961125135644721e-01
16                                    -8.6511550630200551e-02
17                                     9.8182640939665333e-02
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8812346892743932e+00
1                                      3.9684497115447215e+00
2                                      3.6436135134244045e+00
3                                      3.9327486580774362e+00
4                                      3.9153223238429327e+00
5                                      3.8831859549312089e+00
6                                      9.6272928544977288e-01
7                                      9.5943070312348167e-01
8                                      9.6710753186680132e-01
9                                      9.7544677877993324e-01
10                                     9.6296696707125318e-01
11                                     3.9108770722355750e+00
12                                     3.3640004050656405e+00
13                                     9.0101773626670378e-01
14                                     8.9405768517485829e-01
15                                     9.5660256227942464e-01
16                                     9.9668271318226953e-01
17                                     1.8846342611487898e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8812346892743008e+00
1                                      3.9684497115444808e+00
2                                      3.6436135134243264e+00
3                                      3.9327486580775126e+00
4                                      3.9153223238432888e+00
5                                      3.8831859549312355e+00
6                                      9.6272928544978664e-01
7                                      9.5943070312348455e-01
8                                      9.6710753186673859e-01
9                                      9.7544677877994657e-01
10                                     9.6296696707130702e-01
11                                     3.9108770722356727e+00
12                                     3.3640004050655907e+00
13                                     9.0101773626669623e-01
14                                     8.9405768517485440e-01
15                                     9.5660256227946905e-01
16                                     9.9668271318227297e-01
17                                     1.8846342611487685e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 18
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671085202486502e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 18
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671085202486502e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8816782656693391e+01
   &eCorr [&Type "Double"]      -3.8530890222865075e+00
   &eXC [&Type "Double"]      -9.2669871678979902e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 18
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9947454000000005e-02
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3558710321399997e+02
$End
$SCF_Timings
   &GeometryIndex 18
   &TOTAL [&Type "Double"]       1.1557843000000000e+01
   &PREP [&Type "Double"]       1.4180330000000001e+00
   &FOCK [&Type "Double"]       9.8104899999999997e+00
   &DENS [&Type "Double"]       9.9512999999999963e-02
   &ETOT [&Type "Double"]       5.8774000000000104e-02
   &POP [&Type "Double"]       1.1914299999999933e-01
   &TRAFO [&Type "Double"]       4.7564000000001272e-02
   &DIIS [&Type "Double"]       5.4749000000000159e-02
   &SOSCF [&Type "Double"]       3.1477699999999942e-01
   &XC [&Type "Double"]       2.0504709999999995e+00
   &FOCKSTART [&Type "Double"]       2.9361999999999666e-02
   &SOLV [&Type "Double"]       7.6504499999999931e-01
   &SOLV_INIT [&Type "Double"]       1.0360600000000009e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.0133000000001129e-02
   &INT_DENS [&Type "Double"]       9.2077999999999882e-02
   &INT_DENSIO [&Type "Double"]       2.3255855719999995e+03
   &INT_FUNC [&Type "Double"]       8.1400000000182438e-03
   &INT_POT [&Type "Double"]       9.2079999999999274e-02
   &INT_POTIO [&Type "Double"]       4.3399999999986782e-03
   &INT_SUM [&Type "Double"]       1.6930800000000135e-01
   &SPLITRIJ [&Type "Double"]       5.1456600000000008e-01
   &COSX [&Type "Double"]       5.1288499999999999e+00
$End
$VdW_Correction
   &GeometryIndex 18
   &vdW [&Type "Double"]      -3.5021719475853239e-02
$End
$Single_Point_Data
   &GeometryIndex 18
   &FinalEnergy [&Type "Double"]      -1.9671435419681261e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 18
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9611684550777158e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.5960870229572127e+01
1                                      3.5135464348608538e+00
2                                     -4.9962512750846289e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5217503495964770e+01
1                                     -2.0844243282418660e+00
2                                      7.4809111156032824e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      7.4336673360735617e-01
1                                      1.4291221066189879e+00
2                                      2.4846598405186535e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 19
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.631433236178    3.430577990223    3.018126379494
              C     -3.567750819636    5.021861354639    2.818871597476
              C     -1.357831596255    4.522142046477    4.209151922599
              C     -1.253723318021    2.390439258877    5.795798452759
              C     -3.325794120648    0.817300105172    5.986034841473
              C     -5.512365647448    1.330388131968    4.598533589333
              H     -7.329752636951    3.819868985875    1.950147337020
              H     -7.125109245756    0.082600120422    4.755617536671
              H     -3.634781764284    6.658229442417    1.593198775431
              H      0.429099680377    1.956266289808    6.873062096471
              H     -3.252884341578   -0.817535496891    7.210386355060
              C      0.690498174202    6.271103519277    3.918431495765
              N      2.901799642195    6.206556588389    5.210354767126
              H      3.171451663842    4.943083287829    6.626625129881
              H      3.905414938409    7.831868439190    5.381559903692
              H      0.344360001111    7.999942295475    2.876844334790
              H      3.176797644509    3.923585351851   -0.988668920680
              Cu     3.603898943671    4.730544887017    1.700913043961
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 19
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1352877044035203e-01
1                                     -1.8334211157160674e-01
2                                      2.0109755617295377e-01
3                                     -1.8750635125283921e-01
4                                     -1.2324691137940391e-01
5                                     -9.0609553986086055e-02
6                                      1.5992690856080927e-01
7                                      1.6421081486858602e-01
8                                      1.6155025173148418e-01
9                                      1.4588939338046791e-01
10                                     1.5979524060651817e-01
11                                     9.6464490756931198e-03
12                                    -1.8948276957487664e-01
13                                     3.2119298950800790e-01
14                                     3.2874696742688281e-01
15                                     2.1889837794204525e-01
16                                    -8.9043646536961063e-02
17                                     1.0580516546854213e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 19
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0993456115828160e-01
1                                     -4.8790109520793656e-02
2                                     -1.3843227502653033e-01
3                                     -5.9798569769871079e-02
4                                     -1.0788072593990616e-01
5                                     -7.7320772750501199e-02
6                                      1.5934915733223320e-01
7                                      1.5986938086476310e-01
8                                      1.6565044108320381e-01
9                                      1.6039821053068493e-01
10                                     1.5924245202623000e-01
11                                    -1.1430917904240978e-01
12                                     1.5946566488486535e-01
13                                     2.2130794762687855e-01
14                                     2.3097031207142638e-01
15                                     1.9166392880433225e-01
16                                    -1.9433718184194970e-01
17                                     2.4288587982544740e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 19
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4400180577114479e+00
1                                      1.3727308824033073e+00
2                                      9.6793675015922520e-01
3                                      1.2778829862843257e+00
4                                      9.6251796622551389e-01
5                                      1.2366563725264335e+00
6                                      1.1411893628402927e+00
7                                      1.4786456745781011e+00
8                                      9.6336038958022230e-01
9                                      1.3486555446594455e+00
10                                     9.6392468965233113e-01
11                                     9.5957001996177349e-01
12                                     1.1979508862875630e+00
13                                     9.1774925473569136e-01
14                                     5.2131483898841313e-01
15                                     8.7357690130345200e-01
16                                     8.7213073975467015e-01
17                                     2.9794799300129932e-01
18                                     9.2918082642548316e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1135287704403494e+00
1                                      6.1833421115716058e+00
2                                      5.7989024438270453e+00
3                                      6.1875063512528401e+00
4                                      6.1232469113794039e+00
5                                      6.0906095539860843e+00
6                                      8.4007309143919051e-01
7                                      8.3578918513141431e-01
8                                      8.3844974826851615e-01
9                                      8.5411060661953175e-01
10                                     8.4020475939348205e-01
11                                     5.9903535509243051e+00
12                                     7.1894827695748793e+00
13                                     6.7880701049199244e-01
14                                     6.7125303257311741e-01
15                                     7.8110162205795475e-01
16                                     1.0890436465369611e+00
17                                     2.8894194834531451e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1352877044034937e-01
1                                     -1.8334211157160585e-01
2                                      2.0109755617295466e-01
3                                     -1.8750635125284010e-01
4                                     -1.2324691137940391e-01
5                                     -9.0609553986084279e-02
6                                      1.5992690856080949e-01
7                                      1.6421081486858569e-01
8                                      1.6155025173148385e-01
9                                      1.4588939338046825e-01
10                                     1.5979524060651795e-01
11                                     9.6464490756948962e-03
12                                    -1.8948276957487931e-01
13                                     3.2119298950800756e-01
14                                     3.2874696742688259e-01
15                                     2.1889837794204525e-01
16                                    -8.9043646536961063e-02
17                                     1.0580516546854923e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8811386138278703e+00
1                                      3.9696080385518044e+00
2                                      3.6398331375031212e+00
3                                      3.9333361787239003e+00
4                                      3.9152112893764102e+00
5                                      3.8832659935997640e+00
6                                      9.6275370871605059e-01
7                                      9.5947018140444384e-01
8                                      9.6714790819026375e-01
9                                      9.7550711606489382e-01
10                                     9.6299157481379971e-01
11                                     3.9130900673777083e+00
12                                     3.3632669094809913e+00
13                                     9.0135480734746509e-01
14                                     8.9446937179289254e-01
15                                     9.5751180943985037e-01
16                                     9.9735126736360136e-01
17                                     1.8903615987023556e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8811386138278161e+00
1                                      3.9696080385518808e+00
2                                      3.6398331375032358e+00
3                                      3.9333361787240602e+00
4                                      3.9152112893763400e+00
5                                      3.8832659935997018e+00
6                                      9.6275370871606936e-01
7                                      9.5947018140446128e-01
8                                      9.6714790819024987e-01
9                                      9.7550711606494145e-01
10                                     9.6299157481380049e-01
11                                     3.9130900673776781e+00
12                                     3.3632669094809735e+00
13                                     9.0135480734746043e-01
14                                     8.9446937179290853e-01
15                                     9.5751180943982805e-01
16                                     9.9735126736361523e-01
17                                     1.8903615987023556e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 19
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671084576986423e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 19
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671084576986423e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8817619739319554e+01
   &eCorr [&Type "Double"]      -3.8532643844883623e+00
   &eXC [&Type "Double"]      -9.2670884123807923e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 19
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9782170000000003e-02
   &NPoints [&Type "Integer"] 1685
   &SurfaceArea [&Type "Double"]       6.3519363389399996e+02
$End
$SCF_Timings
   &GeometryIndex 19
   &TOTAL [&Type "Double"]       2.1524991999999997e+01
   &PREP [&Type "Double"]       1.0619829999999999e+00
   &FOCK [&Type "Double"]       1.9707323999999996e+01
   &DENS [&Type "Double"]       2.1984499999999940e-01
   &ETOT [&Type "Double"]       8.0248000000000985e-02
   &POP [&Type "Double"]       9.0125000000000455e-02
   &TRAFO [&Type "Double"]       8.1833000000002709e-02
   &DIIS [&Type "Double"]       1.4454400000000023e-01
   &SOSCF [&Type "Double"]       4.2708400000000024e-01
   &XC [&Type "Double"]       6.4206660000000024e+00
   &FOCKSTART [&Type "Double"]       5.2986999999998119e-02
   &SOLV [&Type "Double"]       1.3462930000000024e+00
   &SOLV_INIT [&Type "Double"]       1.1633799999999994e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       1.3698799999998967e-01
   &INT_DENS [&Type "Double"]       1.3337900000000147e-01
   &INT_DENSIO [&Type "Double"]       5.2447286609999992e+03
   &INT_FUNC [&Type "Double"]       1.1808000000017804e-02
   &INT_POT [&Type "Double"]       1.2624700000001177e-01
   &INT_POTIO [&Type "Double"]       4.9539999999852480e-03
   &INT_SUM [&Type "Double"]       9.2341999999999924e-02
   &SPLITRIJ [&Type "Double"]       6.8106800000000067e-01
   &COSX [&Type "Double"]       9.3285939999999989e+00
$End
$VdW_Correction
   &GeometryIndex 19
   &vdW [&Type "Double"]      -3.5046529625109513e-02
$End
$Single_Point_Data
   &GeometryIndex 19
   &FinalEnergy [&Type "Double"]      -1.9671435042282674e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 19
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.1994214703327086e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -7.4864922059913672e-06
1                                      2.0428875834082513e-05
2                                     -2.9179654435455602e-05
3                                     -1.6707659738576406e-05
4                                     -2.0013167514229511e-05
5                                     -1.0963469695501905e-04
6                                      1.7155947560876900e-04
7                                      9.1625253151139500e-05
8                                     -1.5930515535356361e-04
9                                      2.3975438401055177e-05
10                                    -1.2163999788079708e-04
11                                    -9.5633895161694035e-06
12                                     8.6179079494956193e-05
13                                     8.6626765552316439e-06
14                                     5.5647542517301514e-05
15                                    -2.3510557123498671e-05
16                                     5.7014790004412263e-05
17                                     2.4381127581709583e-05
18                                     8.7513073103683806e-06
19                                    -5.7442797317139324e-06
20                                     5.9332475650039369e-06
21                                     3.7903314877777545e-06
22                                    -1.1693657052387255e-05
23                                    -5.4523970124690778e-07
24                                    -9.6671980947120621e-06
25                                    -6.4090524302583220e-06
26                                    -9.5304523146331208e-06
27                                    -1.3832719739847608e-05
28                                    -1.0445886468357472e-05
29                                     2.1037791698505048e-05
30                                     1.0007211254455177e-05
31                                     1.5246662468218285e-05
32                                     9.3283625092900450e-06
33                                    -3.1662144887686222e-04
34                                    -3.3405072266973223e-04
35                                    -6.7107635356372490e-04
36                                     3.4575821636485587e-04
37                                    -6.6310659237399892e-05
38                                    -2.5580325694520435e-06
39                                     1.0892483033067031e-04
40                                    -1.1605921249023296e-05
41                                     2.0703127247547035e-05
42                                     9.1767021467749186e-05
43                                    -5.7529870733322858e-06
44                                     3.8185924243688894e-06
45                                    -2.3312761578881945e-05
46                                    -3.3435205544784217e-05
47                                    -1.2546933351248701e-04
48                                    -2.1243574875255919e-04
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50                                     1.6925742217375906e-03
51                                    -2.2713835190433618e-04
52                                    -1.9185498862613379e-04
53                                    -7.1656175521201369e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 20
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.630239566582    3.430149300345    3.017787458640
              C     -3.567341387970    5.022898345831    2.820614118173
              C     -1.357953360465    4.523878515119    4.211390770239
              C     -1.254681188030    2.393369338693    5.799034874038
              C     -3.325818740309    0.818290278112    5.987049096155
              C     -5.510954690125    1.328981220017    4.596841842668
              H     -7.327802643444    3.818505438011    1.948191569349
              H     -7.122449169801    0.079256699416    4.751160650886
              H     -3.634204402401    6.658962426232    1.594515469129
              H      0.427527948980    1.960114780991    6.877663690439
              H     -3.252707251875   -0.816558520696    7.211424824609
              C      0.693904736462    6.269951788145    3.916477540046
              N      2.902190065140    6.205152247334    5.211183146303
              H      3.167152512128    4.942319032742    6.628726230730
              H      3.904859595383    7.830768337913    5.383854644050
              H      0.348133142822    8.000361379744    2.877491330819
              H      3.168122169041    3.923874946158   -0.997414081913
              Cu     3.604156192605    4.728547043908    1.698995463965
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 23
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1336385271182436e-01
1                                     -1.8388616082850895e-01
2                                      1.9962008545260268e-01
3                                     -1.8727876649977837e-01
4                                     -1.2343269111247146e-01
5                                     -9.0889203531530072e-02
6                                      1.5987499396354699e-01
7                                      1.6416420554265965e-01
8                                      1.6146404825149419e-01
9                                      1.4567549485090203e-01
10                                     1.5974398443000726e-01
11                                     1.1507089532964088e-02
12                                    -1.9005245553332539e-01
13                                     3.2100861429107574e-01
14                                     3.2865893628163334e-01
15                                     2.1878412221789201e-01
16                                    -9.1306611192076170e-02
17                                     1.0970816659445859e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 23
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0996034751303974e-01
1                                     -4.9029387936188051e-02
2                                     -1.3838744483840504e-01
3                                     -6.0044822172741874e-02
4                                     -1.0793808514247960e-01
5                                     -7.7542763592991726e-02
6                                      1.5932552496990027e-01
7                                      1.5984563287769205e-01
8                                      1.6561917971219176e-01
9                                      1.6033722466825484e-01
10                                     1.5922016236481551e-01
11                                    -1.1508535778149742e-01
12                                     1.5981100313717089e-01
13                                     2.2125051084731973e-01
14                                     2.3097635795164329e-01
15                                     1.9161156438976545e-01
16                                    -1.9374609906209495e-01
17                                     2.4373714712033134e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 23
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4398910011215209e+00
1                                      1.3727881022264647e+00
2                                      9.6794898788648998e-01
3                                      1.2785291260702556e+00
4                                      9.6254708691267343e-01
5                                      1.2367421182473541e+00
6                                      1.1410552201631086e+00
7                                      1.4781394267837631e+00
8                                      9.6351623817030818e-01
9                                      1.3490064833145552e+00
10                                     9.6394574141969813e-01
11                                     9.5956486584595846e-01
12                                     1.1980664509180594e+00
13                                     9.1786218089507576e-01
14                                     5.2025931783748836e-01
15                                     8.7372045204362436e-01
16                                     8.7216931625711203e-01
17                                     2.9842429601255871e-01
18                                     9.2851851561593801e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133638527118270e+00
1                                      6.1838861608285072e+00
2                                      5.8003799145473973e+00
3                                      6.1872787664997837e+00
4                                      6.1234326911124741e+00
5                                      6.0908892035315283e+00
6                                      8.4012500603645246e-01
7                                      8.3583579445734069e-01
8                                      8.3853595174850548e-01
9                                      8.5432450514909752e-01
10                                     8.4025601556999274e-01
11                                     5.9884929104670377e+00
12                                     7.1900524555333245e+00
13                                     6.7899138570892426e-01
14                                     6.7134106371836644e-01
15                                     7.8121587778210766e-01
16                                     1.0913066111920766e+00
17                                     2.8890291833405545e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1336385271182703e-01
1                                     -1.8388616082850717e-01
2                                      1.9962008545260268e-01
3                                     -1.8727876649978370e-01
4                                     -1.2343269111247412e-01
5                                     -9.0889203531528295e-02
6                                      1.5987499396354754e-01
7                                      1.6416420554265931e-01
8                                      1.6146404825149452e-01
9                                      1.4567549485090248e-01
10                                     1.5974398443000726e-01
11                                     1.1507089532962311e-02
12                                    -1.9005245553332450e-01
13                                     3.2100861429107574e-01
14                                     3.2865893628163356e-01
15                                     2.1878412221789234e-01
16                                    -9.1306611192076614e-02
17                                     1.0970816659445504e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8809772663457078e+00
1                                      3.9703805854349525e+00
2                                      3.6418196518031056e+00
3                                      3.9326116725508715e+00
4                                      3.9151732386558962e+00
5                                      3.8834973773320067e+00
6                                      9.6275027981134786e-01
7                                      9.5948969701173192e-01
8                                      9.6716986048398967e-01
9                                      9.7558589118703454e-01
10                                     9.6299722143262534e-01
11                                     3.9119327941996733e+00
12                                     3.3636654003663935e+00
13                                     9.0159178646923999e-01
14                                     8.9460725790635121e-01
15                                     9.5728939512799605e-01
16                                     9.9703091623795803e-01
17                                     1.8899994881632765e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8809772663457931e+00
1                                      3.9703805854351222e+00
2                                      3.6418196518031731e+00
3                                      3.9326116725509790e+00
4                                      3.9151732386559717e+00
5                                      3.8834973773320334e+00
6                                      9.6275027981138328e-01
7                                      9.5948969701174114e-01
8                                      9.6716986048404496e-01
9                                      9.7558589118706274e-01
10                                     9.6299722143264654e-01
11                                     3.9119327941995907e+00
12                                     3.3636654003663207e+00
13                                     9.0159178646924865e-01
14                                     8.9460725790632445e-01
15                                     9.5728939512796685e-01
16                                     9.9703091623796569e-01
17                                     1.8899994881633688e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 23
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671084655959830e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 23
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671084655959830e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8817416674948845e+01
   &eCorr [&Type "Double"]      -3.8532222104014426e+00
   &eXC [&Type "Double"]      -9.2670638885350286e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 23
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9828660999999999e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3527561188599998e+02
$End
$SCF_Timings
   &GeometryIndex 23
   &TOTAL [&Type "Double"]       1.0916373999999999e+01
   &PREP [&Type "Double"]       1.1875350000000000e+00
   &FOCK [&Type "Double"]       8.9967620000000004e+00
   &DENS [&Type "Double"]       8.3612000000000464e-02
   &ETOT [&Type "Double"]       6.3053699999999946e-01
   &POP [&Type "Double"]       1.0966900000000024e-01
   &TRAFO [&Type "Double"]       4.1843000000000075e-02
   &DIIS [&Type "Double"]       4.9476999999999993e-02
   &SOSCF [&Type "Double"]       2.9315900000000061e-01
   &XC [&Type "Double"]       1.6235240000000011e+00
   &FOCKSTART [&Type "Double"]       2.5256000000000167e-02
   &SOLV [&Type "Double"]       6.7224899999999943e-01
   &SOLV_INIT [&Type "Double"]       1.0318200000000000e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.0941000000005037e-02
   &INT_DENS [&Type "Double"]       8.4025000000007122e-02
   &INT_DENSIO [&Type "Double"]       2.4383041380000000e+03
   &INT_FUNC [&Type "Double"]       7.0919999999912164e-03
   &INT_POT [&Type "Double"]       7.5859999999984495e-02
   &INT_POTIO [&Type "Double"]       3.6450000000054494e-03
   &INT_SUM [&Type "Double"]       9.2310999999996923e-02
   &SPLITRIJ [&Type "Double"]       5.0364800000000076e-01
   &COSX [&Type "Double"]       6.2459700000000007e+00
$End
$VdW_Correction
   &GeometryIndex 23
   &vdW [&Type "Double"]      -3.5045168347204010e-02
$End
$Single_Point_Data
   &GeometryIndex 23
   &FinalEnergy [&Type "Double"]      -1.9671435107643301e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 23
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9497387630267666e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6001146879900336e+01
1                                      3.4918746099184044e+00
2                                     -5.0167789610113989e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5210786279281784e+01
1                                     -2.0694731809511966e+00
2                                      7.4770763141710948e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      7.9036060061855196e-01
1                                      1.4224014289672078e+00
2                                      2.4602973531596959e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 24
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.626849497159    3.428834106250    3.013980626567
              C     -3.563524642225    5.021030613181    2.816807699315
              C     -1.355142284005    4.522781242449    4.209458658795
              C     -1.253362843678    2.393683608737    5.799094237559
              C     -3.324917009061    0.819149672846    5.987085609640
              C     -5.509013861947    1.329017855687    4.594943113724
              H     -7.323627075174    3.816580986256    1.942916853184
              H     -7.120845351941    0.079729128066    4.749271842365
              H     -3.629271689375    6.656055584663    1.589261641682
              H      0.428021221017    1.961088253280    6.879274603983
              H     -3.252943722559   -0.814625959932    7.212962249774
              C      0.697175448836    6.268312589004    3.914534796135
              N      2.905656855938    6.204477519300    5.212679259887
              H      3.170427931439    4.943047219800    6.631507916550
              H      3.909137658493    7.829686734313    5.384470389058
              H      0.352842913692    7.998025851588    2.873909951149
              H      3.130112581734    3.934787561015   -0.980051043885
              Cu     3.598017327535    4.727160031513    1.702880232840
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 24
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1335426071111865e-01
1                                     -1.8475783858760586e-01
2                                      2.0155145030207500e-01
3                                     -1.8781739158206356e-01
4                                     -1.2342362421959674e-01
5                                     -9.1364738595768102e-02
6                                      1.5974858554394822e-01
7                                      1.6399836993750405e-01
8                                      1.6126499344363743e-01
9                                      1.4551698787212797e-01
10                                     1.5960626407283685e-01
11                                     1.0618765285441256e-02
12                                    -1.9219691359175872e-01
13                                     3.2073133444145252e-01
14                                     3.2827635852410664e-01
15                                     2.1805901697008423e-01
16                                    -9.3844918624469420e-02
17                                     1.1738755951930457e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 24
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1015064680353159e-01
1                                     -4.9325567138471804e-02
2                                     -1.3847473945628952e-01
3                                     -6.0341516430096220e-02
4                                     -1.0815594383496396e-01
5                                     -7.8011104908493500e-02
6                                      1.5926722483443145e-01
7                                      1.5976451842335848e-01
8                                      1.6555801182268415e-01
9                                      1.6028232834165601e-01
10                                     1.5915695000290664e-01
11                                    -1.1638247732539408e-01
12                                     1.5859661916526591e-01
13                                     2.2103816495517992e-01
14                                     2.3072729309893036e-01
15                                     1.9155711189235480e-01
16                                    -1.9303492138534772e-01
17                                     2.4792869474601176e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 24
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4398337892293727e+00
1                                      1.3728009135156731e+00
2                                      9.6800655876378205e-01
3                                      1.2791163570931532e+00
4                                      9.6267407885269074e-01
5                                      1.2373121975590045e+00
6                                      1.1388736346173667e+00
7                                      1.4777811139795058e+00
8                                      9.6359492089694476e-01
9                                      1.3493242580845286e+00
10                                     9.6400175257233467e-01
11                                     9.5963697003741177e-01
12                                     1.1963531793478128e+00
13                                     9.1804250016692057e-01
14                                     5.2590710179372546e-01
15                                     8.7389614039625341e-01
16                                     8.7245347074454549e-01
17                                     2.9919446257431437e-01
18                                     9.2729312842013101e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133542607111178e+00
1                                      6.1847578385876067e+00
2                                      5.7984485496979188e+00
3                                      6.1878173915820582e+00
4                                      6.1234236242196003e+00
5                                      6.0913647385957681e+00
6                                      8.4025141445605200e-01
7                                      8.3600163006249639e-01
8                                      8.3873500655636302e-01
9                                      8.5448301212787214e-01
10                                     8.4039373592716315e-01
11                                     5.9893812347145623e+00
12                                     7.1921969135917525e+00
13                                     6.7926866555854781e-01
14                                     6.7172364147589358e-01
15                                     7.8194098302991533e-01
16                                     1.0938449186244696e+00
17                                     2.8882612440480692e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1335426071111776e-01
1                                     -1.8475783858760675e-01
2                                      2.0155145030208121e-01
3                                     -1.8781739158205824e-01
4                                     -1.2342362421960029e-01
5                                     -9.1364738595768102e-02
6                                      1.5974858554394800e-01
7                                      1.6399836993750361e-01
8                                      1.6126499344363698e-01
9                                      1.4551698787212786e-01
10                                     1.5960626407283685e-01
11                                     1.0618765285437703e-02
12                                    -1.9219691359175251e-01
13                                     3.2073133444145219e-01
14                                     3.2827635852410642e-01
15                                     2.1805901697008467e-01
16                                    -9.3844918624469642e-02
17                                     1.1738755951930813e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8807958165929497e+00
1                                      3.9715541590943477e+00
2                                      3.6377531323449510e+00
3                                      3.9331777716712786e+00
4                                      3.9149812745522494e+00
5                                      3.8836399050289678e+00
6                                      9.6277010414024677e-01
7                                      9.5953265254417819e-01
8                                      9.6722748620046894e-01
9                                      9.7564336847529987e-01
10                                     9.6302403809974790e-01
11                                     3.9142623400876424e+00
12                                     3.3628974287750815e+00
13                                     9.0191980311373532e-01
14                                     8.9502790664671505e-01
15                                     9.5820441501486209e-01
16                                     9.9768100218672850e-01
17                                     1.8955019142894471e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8807958165930829e+00
1                                      3.9715541590942669e+00
2                                      3.6377531323450620e+00
3                                      3.9331777716711631e+00
4                                      3.9149812745519457e+00
5                                      3.8836399050289812e+00
6                                      9.6277010414029363e-01
7                                      9.5953265254419984e-01
8                                      9.6722748620044852e-01
9                                      9.7564336847531008e-01
10                                     9.6302403809968085e-01
11                                     3.9142623400876708e+00
12                                     3.3628974287750371e+00
13                                     9.0191980311373343e-01
14                                     8.9502790664670684e-01
15                                     9.5820441501486797e-01
16                                     9.9768100218674227e-01
17                                     1.8955019142894542e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 24
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671083878201662e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 24
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671083878201662e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818238309038421e+01
   &eCorr [&Type "Double"]      -3.8533962669527524e+00
   &eXC [&Type "Double"]      -9.2671634575991177e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 24
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9667798000000002e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3486915201700003e+02
$End
$SCF_Timings
   &GeometryIndex 24
   &TOTAL [&Type "Double"]       1.1635232000000000e+01
   &PREP [&Type "Double"]       1.1626559999999999e+00
   &FOCK [&Type "Double"]       9.0566449999999978e+00
   &DENS [&Type "Double"]       1.0970999999999798e-01
   &ETOT [&Type "Double"]       9.2126499999999911e-01
   &POP [&Type "Double"]       1.3175599999999932e-01
   &TRAFO [&Type "Double"]       4.6841999999999828e-02
   &DIIS [&Type "Double"]       6.0893000000000086e-02
   &SOSCF [&Type "Double"]       4.9343499999999985e-01
   &XC [&Type "Double"]       1.8325919999999984e+00
   &FOCKSTART [&Type "Double"]       4.4240999999999087e-02
   &SOLV [&Type "Double"]       9.7986800000000152e-01
   &SOLV_INIT [&Type "Double"]       1.2904299999999991e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.3033699999999593e-01
   &INT_DENS [&Type "Double"]       1.1941200000001118e-01
   &INT_DENSIO [&Type "Double"]       2.6426072460000000e+03
   &INT_FUNC [&Type "Double"]       1.1810999999990468e-02
   &INT_POT [&Type "Double"]       1.2019000000000224e-01
   &INT_POTIO [&Type "Double"]       4.8389999999978173e-03
   &INT_SUM [&Type "Double"]       2.1800000000027353e-03
   &SPLITRIJ [&Type "Double"]       5.9513599999999900e-01
   &COSX [&Type "Double"]       5.6397779999999997e+00
$End
$VdW_Correction
   &GeometryIndex 24
   &vdW [&Type "Double"]      -3.5070131512587005e-02
$End
$Single_Point_Data
   &GeometryIndex 24
   &FinalEnergy [&Type "Double"]      -1.9671434579516788e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 24
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.7256178973725652e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.3201300305856227e-06
1                                      1.1718395284575148e-05
2                                     -9.7398558337366526e-06
3                                     -3.6164803680514487e-05
4                                     -4.4607135760081862e-06
5                                     -5.0389293258509160e-05
6                                      1.5801916829157834e-04
7                                      5.4037969086672824e-05
8                                     -1.0301832661270878e-04
9                                     -1.1890243203678194e-05
10                                    -7.5175036587414004e-05
11                                     2.5567068810920606e-05
12                                     6.5862046713826357e-05
13                                     1.2806080040250007e-05
14                                     2.8206794834382144e-05
15                                    -4.6070821510784798e-07
16                                     1.3731524420197488e-05
17                                    -1.3947012799093972e-05
18                                     3.8806818236586729e-06
19                                    -1.2991534644985793e-05
20                                    -3.3130678997670131e-06
21                                     8.4732709941867245e-06
22                                    -1.2719245232324476e-05
23                                    -3.0697621586693813e-06
24                                    -4.3996908645702331e-06
25                                    -4.9445092915011146e-06
26                                    -4.8688914938870345e-06
27                                    -1.0891774266021538e-06
28                                     7.6942544019971198e-06
29                                     1.0037040869637982e-05
30                                     4.7447885271028140e-06
31                                     6.9023574006698868e-06
32                                     7.1134811703736981e-06
33                                    -2.0361439077544170e-05
34                                    -4.1400544848973402e-04
35                                    -8.4197984305886444e-04
36                                     1.6716506141081176e-04
37                                    -8.7930417257834411e-05
38                                    -1.6405484418125687e-04
39                                     9.3069499069447484e-05
40                                    -2.4689760670169397e-05
41                                     9.7705482632982692e-06
42                                     7.8486691832949578e-05
43                                     5.7643593206244234e-06
44                                    -1.7742371625634570e-05
45                                     4.7114160993039175e-05
46                                    -2.7692312676133579e-05
47                                    -1.0941888169072086e-04
48                                    -2.3535052571521927e-04
49                                     7.9091956775077723e-04
50                                     2.1685771839263543e-03
51                                    -3.1277854637488511e-04
52                                    -2.3896569920111153e-04
53                                    -9.2773003387880014e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 25
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.626782698808    3.428569259906    3.014049533423
              C     -3.563167057416    5.020384147532    2.816344389722
              C     -1.354733826107    4.522076265457    4.208756878336
              C     -1.253350881252    2.393532650962    5.799022534397
              C     -3.325257855848    0.819408959141    5.987699687035
              C     -5.509362488890    1.329253772972    4.595681057893
              H     -7.323554273056    3.816356476411    1.942979477378
              H     -7.121521341776    0.080472918177    4.750692545479
              H     -3.628689250210    6.655023939623    1.588280366259
              H      0.428032841641    1.960934781534    6.879197021369
              H     -3.253493566786   -0.813980816724    7.214118093686
              C      0.697959796896    6.267597304286    3.913654096955
              N      2.905354100620    6.203910735064    5.212849956977
              H      3.169027037431    4.942135805429    6.631438256131
              H      3.907812307269    7.829499403507    5.385992619001
              H      0.353303592204    7.998065215135    2.874497018334
              H      3.130945431399    3.937341870211   -0.982465017129
              Cu     3.599372094250    4.728239909389    1.702200123077
$End
$SCF_Energy
   &GeometryIndex 25
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671083968260414e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 25
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671083968260414e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818274517046120e+01
   &eCorr [&Type "Double"]      -3.8533923315961793e+00
   &eXC [&Type "Double"]      -9.2671666848642303e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 25
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9678839000000005e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3488030173799996e+02
$End
$SCF_Timings
   &GeometryIndex 25
   &TOTAL [&Type "Double"]       1.1070568999999999e+01
   &PREP [&Type "Double"]       3.5412759999999999e+00
   &FOCK [&Type "Double"]       7.8477770000000016e+00
   &DENS [&Type "Double"]       1.0027019999999975e+00
   &ETOT [&Type "Double"]       7.9120699999999555e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       5.1905000000001422e-02
   &DIIS [&Type "Double"]       5.9012000000000064e-02
   &SOSCF [&Type "Double"]       3.7130600000000413e-01
   &XC [&Type "Double"]       1.7019709999999986e+00
   &FOCKSTART [&Type "Double"]       1.0799500000000029e-01
   &SOLV [&Type "Double"]       8.3208499999999930e-01
   &SOLV_INIT [&Type "Double"]       1.3117199999999984e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2365499999999496e-01
   &INT_DENS [&Type "Double"]       1.1397499999998484e-01
   &INT_DENSIO [&Type "Double"]       3.0920890780000000e+03
   &INT_FUNC [&Type "Double"]       1.0769999999977742e-02
   &INT_POT [&Type "Double"]       1.0651599999999828e-01
   &INT_POTIO [&Type "Double"]       4.7020000000017603e-03
   &INT_SUM [&Type "Double"]       9.7999999999842657e-04
   &SPLITRIJ [&Type "Double"]       5.0334899999999960e-01
   &COSX [&Type "Double"]       4.7897670000000012e+00
$End
$VdW_Correction
   &GeometryIndex 25
   &vdW [&Type "Double"]      -3.5068323062169872e-02
$End
$Single_Point_Data
   &GeometryIndex 25
   &FinalEnergy [&Type "Double"]      -1.9671434651491036e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 25
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.5196455914183909e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      5.2596059130411744e-07
1                                     -7.8915877080705704e-06
2                                     -1.0610984659407269e-05
3                                     -2.8571645623176036e-05
4                                      7.0394638404568864e-06
5                                     -1.5401346806831744e-05
6                                      1.2562690883034415e-04
7                                      1.0817807509657010e-05
8                                     -7.3585878655129227e-05
9                                     -1.5339552372724665e-05
10                                    -4.4226535074872884e-05
11                                     2.6971844928081910e-05
12                                     3.6714883032954864e-05
13                                     6.7908216445539430e-06
14                                     1.3138145310638951e-05
15                                     1.5051316384011955e-06
16                                     7.5835625080519092e-06
17                                    -8.0638273692384968e-06
18                                     1.7995597572213425e-06
19                                    -1.5363564582510946e-05
20                                    -5.0140648458651309e-06
21                                     5.8127735485717733e-06
22                                    -1.0409748462244617e-05
23                                     1.3967576449862369e-06
24                                    -4.2176277704575153e-07
25                                    -8.2177038337001497e-06
26                                    -4.1600251619836493e-06
27                                     3.4295180687846192e-07
28                                     1.7341850533962523e-05
29                                     5.9131582373637189e-06
30                                     2.2278736892506134e-06
31                                     2.6388654056675213e-06
32                                     6.5860921428262679e-06
33                                     2.1514343835615725e-04
34                                    -4.0030844331131999e-04
35                                    -8.5094371476369631e-04
36                                     6.0698887361564200e-05
37                                    -7.6286310989035150e-05
38                                    -1.9438902834423535e-04
39                                     4.6948947441573761e-05
40                                    -3.1207613218039228e-06
41                                    -2.2430881969275431e-05
42                                     2.5424607588644211e-05
43                                    -9.7476778919326919e-06
44                                    -2.6659838528549171e-05
45                                     5.3226363591920184e-05
46                                    -1.9525566516768772e-05
47                                    -5.5053758917869293e-05
48                                    -2.6203551203125613e-04
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51                                    -2.6962982494679096e-04
52                                    -1.9680379665718410e-04
53                                    -7.8490781904888725e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
   &GeometryIndex 26
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              C     -5.626407156152    3.427768940013    3.014105998123
              C     -3.561483672495    5.017718606465    2.814073438337
              C     -1.353405582987    4.519706307346    4.206715965494
              C     -1.253224003282    2.392747524722    5.798715507692
              C     -3.326476710529    0.820320871397    5.989858799462
              C     -5.510590985945    1.330268388606    4.598228024544
              H     -7.323037376623    3.815735252478    1.942867115603
              H     -7.123872981923    0.083233852085    4.755405580673
              H     -3.626056381806    6.650900289851    1.583992637869
              H      0.428155969533    1.959711914364    6.878759941161
              H     -3.255488282555   -0.811711052681    7.218146840175
              C      0.700634633392    6.265039116660    3.911009053489
              N      2.904894571205    6.202412855220    5.214242950614
              H      3.165179173204    4.939595451328    6.632447402224
              H      3.904044266683    7.829521664066    5.391799933486
              H      0.354193560025    7.997765832410    2.876240749340
              H      3.131265956617    3.946122615967   -0.991658487709
              Cu     3.603568965198    4.731964167715    1.700037187744
$End
$SCF_Energy
   &GeometryIndex 26
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671084039301850e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 26
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671084039301850e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818013923615865e+01
   &eCorr [&Type "Double"]      -3.8533499356469791e+00
   &eXC [&Type "Double"]      -9.2671363859262840e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 26
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9707853999999999e-02
   &NPoints [&Type "Integer"] 1683
   &SurfaceArea [&Type "Double"]       6.3494208185599996e+02
$End
$SCF_Timings
   &GeometryIndex 26
   &TOTAL [&Type "Double"]       9.0300240000000009e+00
   &PREP [&Type "Double"]       2.7198319999999998e+00
   &FOCK [&Type "Double"]       7.1442770000000033e+00
   &DENS [&Type "Double"]       9.1414999999999580e-02
   &ETOT [&Type "Double"]       5.1301999999998849e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.1854000000000724e-02
   &DIIS [&Type "Double"]       5.9787000000000035e-02
   &SOSCF [&Type "Double"]       2.8535200000000094e-01
   &XC [&Type "Double"]       1.5400030000000018e+00
   &FOCKSTART [&Type "Double"]       4.0541999999999412e-02
   &SOLV [&Type "Double"]       7.3452099999999820e-01
   &SOLV_INIT [&Type "Double"]       1.2589199999999989e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.1589600000000200e-01
   &INT_DENS [&Type "Double"]       1.1667299999999647e-01
   &INT_DENSIO [&Type "Double"]       2.1410898920000000e+03
   &INT_FUNC [&Type "Double"]       9.3479999999952490e-03
   &INT_POT [&Type "Double"]       1.3169399999999731e-01
   &INT_POTIO [&Type "Double"]       3.3739999999973236e-03
   &INT_SUM [&Type "Double"]       1.0050000000005888e-03
   &SPLITRIJ [&Type "Double"]       4.8990799999999934e-01
   &COSX [&Type "Double"]       5.1004500000000021e+00
$End
$VdW_Correction
   &GeometryIndex 26
   &vdW [&Type "Double"]      -3.5062048619221811e-02
$End
$Single_Point_Data
   &GeometryIndex 26
   &FinalEnergy [&Type "Double"]      -1.9671434659788042e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 26
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.9607702127579811e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.1945812064393693e-06
1                                     -2.9303722975654753e-05
2                                      9.3565350474431014e-06
3                                      1.9418748220887370e-05
4                                     -2.1655172371173387e-05
5                                      2.9583850864722691e-05
6                                     -6.7001141704039417e-05
7                                     -6.5116946019789379e-05
8                                      6.7848184400496464e-05
9                                     -1.1238544594247956e-05
10                                     3.5422842292940867e-05
11                                    -7.4885218979454807e-06
12                                    -4.3072958213123604e-05
13                                    -1.8618862346893414e-06
14                                    -1.7816377539074690e-05
15                                     4.0768128162405222e-06
16                                    -1.5785702670034584e-05
17                                     1.0494920139414964e-05
18                                     2.0416150306983970e-06
19                                    -1.8838492994695670e-05
20                                    -4.8917649069431821e-06
21                                     7.6417210869209583e-06
22                                    -4.5860812588466022e-06
23                                     6.1129914015392714e-06
24                                     3.6799566657252925e-06
25                                    -8.0463924526380385e-06
26                                    -8.5486019143592162e-06
27                                     9.3235118005901408e-06
28                                     2.5135325385906610e-05
29                                    -9.3480110871995781e-07
30                                    -2.2519088051115382e-06
31                                    -2.1216732833242774e-07
32                                     7.3490489497826498e-06
33                                     8.0202968906386164e-04
34                                    -4.1365611803365136e-04
35                                    -9.7259791154353397e-04
36                                    -1.4065923626746811e-04
37                                    -3.9623009667188677e-05
38                                    -2.1610591510096177e-04
39                                    -6.4182733247357014e-05
40                                    -6.4831286282395010e-06
41                                    -2.4805117499587700e-05
42                                    -6.3319257129766150e-05
43                                     3.3573824725145014e-05
44                                    -2.5892959576457290e-05
45                                     9.6495864363769731e-06
46                                     3.3772821742070983e-05
47                                     7.6657499176893934e-05
48                                    -3.8474055394307008e-04
49                                     5.1652273286001567e-04
50                                     1.2358358833975188e-03
51                                    -8.7589885855505166e-05
52                                    -1.9258984202982565e-05
53                                    -1.6415703911652627e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 27
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.626082097166    3.427735741499    3.013762007278
              C     -3.561190858195    5.017737486135    2.814007559606
              C     -1.353337437246    4.519798153532    4.207057045213
              C     -1.253245426395    2.392856382446    5.799087430945
              C     -3.326469808680    0.820396120678    5.989969784582
              C     -5.510403058716    1.330253093961    4.597963512943
              H     -7.322541325941    3.815605188663    1.942205990099
              H     -7.123654608846    0.083129959687    4.754869674160
              H     -3.625597118897    6.650809538871    1.583778049620
              H      0.428003621461    1.959701367188    6.879286851457
              H     -3.255545181270   -0.811635821111    7.218257582019
              C      0.700782999069    6.264907690467    3.911283995819
              N      2.905270933872    6.202590626024    5.214782752895
              H      3.165640266533    4.940039497106    6.633203504571
              H      3.904499148752    7.829661216346    5.392178657784
              H      0.354019157857    7.997367281987    2.876122236801
              H      3.128677653869    3.946091563482   -0.992786827846
              Cu     3.603067101500    4.731777511052    1.699958830378
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 27
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1337134170722507e-01
1                                     -1.8519070093608025e-01
2                                      2.0029657618460917e-01
3                                     -1.8748085813886473e-01
4                                     -1.2381530803941043e-01
5                                     -9.1455717097276512e-02
6                                      1.5968872069854434e-01
7                                      1.6393385941428573e-01
8                                      1.6119398928999407e-01
9                                      1.4538595179178893e-01
10                                     1.5955250916822794e-01
11                                     1.2154862129517774e-02
12                                    -1.9313032650230166e-01
13                                     3.2051700659261728e-01
14                                     3.2817344101447410e-01
15                                     2.1789685029435768e-01
16                                    -9.6542060972490074e-02
17                                     1.2219254681469849e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 27
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1019099282389799e-01
1                                     -4.9549640135817974e-02
2                                     -1.3839519333867223e-01
3                                     -6.0596819975476279e-02
4                                     -1.0822446243929651e-01
5                                     -7.8237644929220806e-02
6                                      1.5923936591290822e-01
7                                      1.5973712118550554e-01
8                                      1.6553255027054015e-01
9                                      1.6021608210524318e-01
10                                     1.5912870949763769e-01
11                                    -1.1718154278296211e-01
12                                     1.5877705160204414e-01
13                                     2.2094026323041116e-01
14                                     2.3069391155950569e-01
15                                     1.9150067873367804e-01
16                                    -1.9232794100344330e-01
17                                     2.4893850333077339e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 27
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4398128622194999e+00
1                                      1.3727747340995868e+00
2                                      9.6802893082892683e-01
3                                      1.2795268568052904e+00
4                                      9.6276399300372428e-01
5                                      1.2377712120541577e+00
6                                      1.1383651818685074e+00
7                                      1.4773905470853441e+00
8                                      9.6366253690935144e-01
9                                      1.3497572277295513e+00
10                                     9.6400773333319556e-01
11                                     9.5965346582994870e-01
12                                     1.1960843678330730e+00
13                                     9.1818956409957209e-01
14                                     5.2558954022490190e-01
15                                     8.7407259377537205e-01
16                                     8.7249560369789625e-01
17                                     2.9973341441031803e-01
18                                     9.2625926069652020e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133713417072260e+00
1                                      6.1851907009360811e+00
2                                      5.7997034238153944e+00
3                                      6.1874808581388665e+00
4                                      6.1238153080394078e+00
5                                      6.0914557170972738e+00
6                                      8.4031127930145577e-01
7                                      8.3606614058571416e-01
8                                      8.3880601071000593e-01
9                                      8.5461404820821141e-01
10                                     8.4044749083177217e-01
11                                     5.9878451378704831e+00
12                                     7.1931303265023043e+00
13                                     6.7948299340738294e-01
14                                     6.7182655898552612e-01
15                                     7.8210314970564210e-01
16                                     1.0965420609724896e+00
17                                     2.8877807453185326e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1337134170722596e-01
1                                     -1.8519070093608114e-01
2                                      2.0029657618460561e-01
3                                     -1.8748085813886650e-01
4                                     -1.2381530803940777e-01
5                                     -9.1455717097273848e-02
6                                      1.5968872069854423e-01
7                                      1.6393385941428584e-01
8                                      1.6119398928999407e-01
9                                      1.4538595179178859e-01
10                                     1.5955250916822783e-01
11                                     1.2154862129516886e-02
12                                    -1.9313032650230433e-01
13                                     3.2051700659261706e-01
14                                     3.2817344101447388e-01
15                                     2.1789685029435790e-01
16                                    -9.6542060972489629e-02
17                                     1.2219254681467362e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8807980933445911e+00
1                                      3.9719780813345729e+00
2                                      3.6390916251404972e+00
3                                      3.9326148157391483e+00
4                                      3.9152826555503468e+00
5                                      3.8837169392330431e+00
6                                      9.6277747891983445e-01
7                                      9.5956070184789299e-01
8                                      9.6722816307699011e-01
9                                      9.7565483241843576e-01
10                                     9.6304023829069174e-01
11                                     3.9134800888106032e+00
12                                     3.3630409949234377e+00
13                                     9.0218192005784270e-01
14                                     8.9518773032257970e-01
15                                     9.5797082499785891e-01
16                                     9.9724750702998122e-01
17                                     1.8949577109502300e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8807980933447732e+00
1                                      3.9719780813347576e+00
2                                      3.6390916251409662e+00
3                                      3.9326148157393330e+00
4                                      3.9152826555504374e+00
5                                      3.8837169392330644e+00
6                                      9.6277747891985244e-01
7                                      9.5956070184789599e-01
8                                      9.6722816307701387e-01
9                                      9.7565483241840023e-01
10                                     9.6304023829073238e-01
11                                     3.9134800888106609e+00
12                                     3.3630409949233115e+00
13                                     9.0218192005783016e-01
14                                     8.9518773032256438e-01
15                                     9.5797082499785002e-01
16                                     9.9724750702996767e-01
17                                     1.8949577109502300e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 27
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671083617580891e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 27
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671083617580891e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818013979451678e+01
   &eCorr [&Type "Double"]      -3.8533379483747714e+00
   &eXC [&Type "Double"]      -9.2671351927826450e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 27
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9706652000000007e-02
   &NPoints [&Type "Integer"] 1683
   &SurfaceArea [&Type "Double"]       6.3497119814400003e+02
$End
$SCF_Timings
   &GeometryIndex 27
   &TOTAL [&Type "Double"]       9.9428280000000004e+00
   &PREP [&Type "Double"]       1.4542420000000000e+00
   &FOCK [&Type "Double"]       8.5951009999999997e+00
   &DENS [&Type "Double"]       3.9691000000001253e-02
   &ETOT [&Type "Double"]       2.7445999999999415e-02
   &POP [&Type "Double"]       1.3916799999999974e-01
   &TRAFO [&Type "Double"]       4.5349000000001638e-02
   &DIIS [&Type "Double"]       5.8524000000000242e-02
   &SOSCF [&Type "Double"]       1.4069299999999973e-01
   &XC [&Type "Double"]       1.8020770000000010e+00
   &FOCKSTART [&Type "Double"]       2.0029999999999326e-02
   &SOLV [&Type "Double"]       4.4168099999999821e-01
   &SOLV_INIT [&Type "Double"]       1.4324900000000018e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       5.7584999999996000e-02
   &INT_DENS [&Type "Double"]       5.8403999999997680e-02
   &INT_DENSIO [&Type "Double"]       1.2119649859999997e+03
   &INT_FUNC [&Type "Double"]       4.9960000000015548e-03
   &INT_POT [&Type "Double"]       7.0095999999994163e-02
   &INT_POTIO [&Type "Double"]       1.6300000000013526e-03
   &INT_SUM [&Type "Double"]       1.8144700000000036e-01
   &SPLITRIJ [&Type "Double"]       2.7378400000000047e-01
   &COSX [&Type "Double"]       4.4847020000000013e+00
$End
$VdW_Correction
   &GeometryIndex 27
   &vdW [&Type "Double"]      -3.5062369816053471e-02
$End
$Single_Point_Data
   &GeometryIndex 27
   &FinalEnergy [&Type "Double"]      -1.9671434241279053e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 27
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9385963431950537e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6055450368494842e+01
1                                      3.4840309882772411e+00
2                                     -5.0420556515453416e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5222552292034100e+01
1                                     -2.0719821309524109e+00
2                                      7.4808560302141203e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      8.3289807646074188e-01
1                                      1.4120488573248302e+00
2                                      2.4388003786687786e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 28
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.622732379267    3.426425681560    3.009978757300
              C     -3.557411791448    5.015867974842    2.810209172511
              C     -1.350552955888    4.518696181373    4.205109641805
              C     -1.251944265247    2.393168154065    5.799122263247
              C     -3.325588206918    0.821260232158    5.989997508121
              C     -5.508494193076    1.330298609433    4.596080025638
              H     -7.318414564159    3.813688290064    1.936972888300
              H     -7.122085090119    0.083617142539    4.753007611584
              H     -3.620708397146    6.647897680238    1.578537901434
              H      0.428488819369    1.960668953285    6.880854647691
              H     -3.255794958516   -0.809696108513    7.219779790822
              C      0.704029359411    6.263256971286    3.909306607932
              N      2.908748394010    6.201901855670    5.216224598018
              H      3.168942202804    4.940753574020    6.635926258361
              H      3.908785994771    7.828572677409    5.392728095016
              H      0.358691934900    7.995023906683    2.872507782567
              H      3.090924206393    3.957055954480   -0.975143309850
              Cu     3.597009851685    4.730364867422    1.703788397828
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 28
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1340090225338617e-01
1                                     -1.8599383700562377e-01
2                                      2.0224271007936334e-01
3                                     -1.8798906759101541e-01
4                                     -1.2379364278498173e-01
5                                     -9.1972492766051239e-02
6                                      1.5956945874794304e-01
7                                      1.6375750699003300e-01
8                                      1.6101471886565832e-01
9                                      1.4523294426121081e-01
10                                     1.5942060404111236e-01
11                                     1.1010938370829670e-02
12                                    -1.9513750168600552e-01
13                                     3.2023127499927839e-01
14                                     3.2778655492234754e-01
15                                     2.1716351322265326e-01
16                                    -9.8929055846954661e-02
17                                     1.2978627543358456e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 28
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1038476905533656e-01
1                                     -4.9860542305225408e-02
2                                     -1.3850024372622372e-01
3                                     -6.0901603787699266e-02
4                                     -1.0845282207708884e-01
5                                     -7.8716803789006917e-02
6                                      1.5918193379352730e-01
7                                      1.5965639150915567e-01
8                                      1.6547153770164591e-01
9                                      1.6016046679370088e-01
10                                     1.5906676139377418e-01
11                                    -1.1848988142367567e-01
12                                     1.5759015187278091e-01
13                                     2.2071883095197853e-01
14                                     2.3043523495556095e-01
15                                     1.9143949893841405e-01
16                                    -1.9155961704457392e-01
17                                     2.5314547529825759e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 28
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4398013507271774e+00
1                                      1.3727977407638166e+00
2                                      9.6807685807143995e-01
3                                      1.2801038001592659e+00
4                                      9.6285069660362166e-01
5                                      1.2383669064753724e+00
6                                      1.1361100237523072e+00
7                                      1.4770662879493346e+00
8                                      9.6371735810603476e-01
9                                      1.3500598693740644e+00
10                                     9.6405813819330899e-01
11                                     9.5975103101254855e-01
12                                     1.1945026755510266e+00
13                                     9.1839634298833350e-01
14                                     5.3129324017159474e-01
15                                     8.7425091860990056e-01
16                                     8.7276910505023719e-01
17                                     3.0045738510770070e-01
18                                     9.2500366301798254e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134009022533888e+00
1                                      6.1859938370056220e+00
2                                      5.7977572899206358e+00
3                                      6.1879890675910145e+00
4                                      6.1237936427849791e+00
5                                      6.0919724927660521e+00
6                                      8.4043054125205741e-01
7                                      8.3624249300996734e-01
8                                      8.3898528113434190e-01
9                                      8.5476705573878986e-01
10                                     8.4057939595888775e-01
11                                     5.9889890616291677e+00
12                                     7.1951375016860100e+00
13                                     6.7976872500072183e-01
14                                     6.7221344507765235e-01
15                                     7.8283648677734630e-01
16                                     1.0989290558469544e+00
17                                     2.8870213724566433e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
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9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1340090225338884e-01
1                                     -1.8599383700562200e-01
2                                      2.0224271007936423e-01
3                                     -1.8798906759101452e-01
4                                     -1.2379364278497906e-01
5                                     -9.1972492766052127e-02
6                                      1.5956945874794259e-01
7                                      1.6375750699003266e-01
8                                      1.6101471886565810e-01
9                                      1.4523294426121014e-01
10                                     1.5942060404111225e-01
11                                     1.1010938370832335e-02
12                                    -1.9513750168600996e-01
13                                     3.2023127499927817e-01
14                                     3.2778655492234765e-01
15                                     2.1716351322265370e-01
16                                    -9.8929055846954439e-02
17                                     1.2978627543356680e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8806913677803152e+00
1                                      3.9731286788652653e+00
2                                      3.6347989954004323e+00
3                                      3.9332221299429113e+00
4                                      3.9150968603497329e+00
5                                      3.8838558743670841e+00
6                                      9.6279521135158486e-01
7                                      9.5960526339117913e-01
8                                      9.6727343855391101e-01
9                                      9.7570822122066647e-01
10                                     9.6306284112020069e-01
11                                     3.9159718217497197e+00
12                                     3.3623228812892823e+00
13                                     9.0250984816870616e-01
14                                     8.9560483053701612e-01
15                                     9.5888995337154936e-01
16                                     9.9789085785081899e-01
17                                     1.9002992987841978e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8806913677802219e+00
1                                      3.9731286788651481e+00
2                                      3.6347989954006099e+00
3                                      3.9332221299429859e+00
4                                      3.9150968603498004e+00
5                                      3.8838558743670379e+00
6                                      9.6279521135161028e-01
7                                      9.5960526339116448e-01
8                                      9.6727343855390946e-01
9                                      9.7570822122064294e-01
10                                     9.6306284112020279e-01
11                                     3.9159718217497268e+00
12                                     3.3623228812892538e+00
13                                     9.0250984816871815e-01
14                                     8.9560483053699158e-01
15                                     9.5888995337151273e-01
16                                     9.9789085785081499e-01
17                                     1.9002992987843328e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 28
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671083185579980e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 28
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671083185579980e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818688596456212e+01
   &eCorr [&Type "Double"]      -3.8535079758667754e+00
   &eXC [&Type "Double"]      -9.2672196572322989e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 28
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9550227000000005e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3456887357400001e+02
$End
$SCF_Timings
   &GeometryIndex 28
   &TOTAL [&Type "Double"]       1.3885690000000000e+01
   &PREP [&Type "Double"]       1.3132830000000000e+00
   &FOCK [&Type "Double"]       9.0887540000000016e+00
   &DENS [&Type "Double"]       1.2295600000000206e-01
   &ETOT [&Type "Double"]       1.5016459999999978e+00
   &POP [&Type "Double"]       1.1190599999999939e-01
   &TRAFO [&Type "Double"]       4.3806000000000012e-02
   &DIIS [&Type "Double"]       6.0686000000000462e-02
   &SOSCF [&Type "Double"]       4.6888100000000099e-01
   &XC [&Type "Double"]       1.7120939999999991e+00
   &FOCKSTART [&Type "Double"]       3.2341999999999427e-02
   &SOLV [&Type "Double"]       9.6222699999999994e-01
   &SOLV_INIT [&Type "Double"]       1.2824899999999984e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.9999999986429771e-06
   &INT_BF [&Type "Double"]       1.3003500000000212e-01
   &INT_DENS [&Type "Double"]       1.1757300000000281e-01
   &INT_DENSIO [&Type "Double"]       2.8883293970000004e+03
   &INT_FUNC [&Type "Double"]       1.1454000000014730e-02
   &INT_POT [&Type "Double"]       1.3013199999999747e-01
   &INT_POTIO [&Type "Double"]       5.0939999999952690e-03
   &INT_SUM [&Type "Double"]       1.4429999999987508e-03
   &SPLITRIJ [&Type "Double"]       5.7887099999999991e-01
   &COSX [&Type "Double"]       7.6762130000000024e+00
$End
$VdW_Correction
   &GeometryIndex 28
   &vdW [&Type "Double"]      -3.5087441037240083e-02
$End
$Single_Point_Data
   &GeometryIndex 28
   &FinalEnergy [&Type "Double"]      -1.9671434059990352e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 28
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.0993581435968046e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -5.2259098233415897e-06
1                                      4.3111067587513058e-06
2                                     -6.8264742213172225e-06
3                                     -3.4535392704557058e-05
4                                      1.0395081843036537e-06
5                                     -4.0404273467227692e-05
6                                      1.6665858564101038e-04
7                                      2.9087759588745982e-05
8                                     -1.0723335884437818e-04
9                                     -1.9629913062203818e-05
10                                    -5.8714040476060513e-05
11                                     3.7733602613933335e-05
12                                     5.3524517487092943e-05
13                                     1.2250074495033622e-05
14                                     2.6369307363300980e-05
15                                    -1.7160809619587848e-06
16                                     1.3933337919043188e-05
17                                    -1.4523744179092369e-05
18                                     5.2363568719098873e-06
19                                    -1.6580895638021071e-05
20                                    -5.8404873742634903e-06
21                                     5.7602718031846947e-06
22                                    -7.0326375023033302e-06
23                                     4.3334499911388749e-06
24                                    -1.9200131586759534e-07
25                                    -1.1532322977975362e-05
26                                    -1.0760155693672810e-05
27                                     2.5627905008572169e-06
28                                     4.8360153654877780e-06
29                                     4.9182819067216223e-07
30                                     3.9470797850101480e-06
31                                     4.8011831048794273e-06
32                                     6.5183435855977519e-06
33                                     1.4339974605720240e-04
34                                    -4.9498877717975504e-04
35                                    -1.0547044838301984e-03
36                                     1.4552744869414570e-04
37                                    -1.0098288459896114e-04
38                                    -1.9917055958779302e-04
39                                     7.7278583750812785e-05
40                                    -2.6087339531541401e-05
41                                    -3.7889016412135800e-06
42                                     6.0376326661967176e-05
43                                     8.1942118418867481e-06
44                                    -2.5982093002606399e-05
45                                     4.1660894092851829e-05
46                                    -2.0367592765161151e-05
47                                    -8.3205086040110746e-05
48                                    -2.7977594837725272e-04
49                                     8.9569367671354580e-04
50                                     2.4593484636356838e-03
51                                    -3.6485734966772414e-04
52                                    -2.3786089522214322e-04
53                                    -9.8235547405503120e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 29
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.622559154395    3.426271258198    3.009958726893
              C     -3.557244664658    5.015777309271    2.810280037376
              C     -1.350407190240    4.518623298005    4.205094010687
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              H     -3.255981985322   -0.809326574524    7.220351298248
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              H      3.167844117040    4.940356925966    6.636141129955
              H      3.908144179569    7.828371864826    5.393600203748
              H      0.359318550802    7.995018793244    2.872742374517
              H      3.090257257985    3.958043785052   -0.977132253809
              Cu     3.597652590722    4.730505116863    1.703300697502
$End
$SCF_Energy
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                                                         0

0                                     -1.9671083277643397e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 29
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671083277643397e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818681465059640e+01
   &eCorr [&Type "Double"]      -3.8535011637371044e+00
   &eXC [&Type "Double"]      -9.2672182628796747e+01
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$End
$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9559696000000003e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3458396647500001e+02
$End
$SCF_Timings
   &GeometryIndex 29
   &TOTAL [&Type "Double"]       1.1984458000000000e+01
   &PREP [&Type "Double"]       1.1557139999999999e+00
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   &DENS [&Type "Double"]       1.8651900000000055e-01
   &ETOT [&Type "Double"]       1.5882799999999886e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.3182999999999083e-02
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   &SOLV [&Type "Double"]       7.4202899999999872e-01
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   &INT_DENS [&Type "Double"]       8.8724999999981513e-02
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   &INT_FUNC [&Type "Double"]       8.7269999999963765e-03
   &INT_POT [&Type "Double"]       8.3027000000007956e-02
   &INT_POTIO [&Type "Double"]       3.7270000000000358e-03
   &INT_SUM [&Type "Double"]       1.8188399999999927e-01
   &SPLITRIJ [&Type "Double"]       4.4289200000000117e-01
   &COSX [&Type "Double"]       4.8015970000000010e+00
$End
$VdW_Correction
   &GeometryIndex 29
   &vdW [&Type "Double"]      -3.5086492027371269e-02
$End
$Single_Point_Data
   &GeometryIndex 29
   &FinalEnergy [&Type "Double"]      -1.9671434142563671e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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                                                         0

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5                                     -1.0021284612630329e-05
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7                                      2.6745607830773522e-06
8                                     -6.9910869525731392e-05
9                                     -1.8551145603773076e-05
10                                    -3.3496600935140509e-05
11                                     3.2930923872637327e-05
12                                     2.7565721913466111e-05
13                                     7.5491592168351693e-06
14                                     1.1654658506567872e-05
15                                     2.6243612614463294e-06
16                                     5.0325371156782978e-06
17                                    -9.9277564048308892e-06
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20                                    -7.3126413391624010e-06
21                                     4.6184950294145299e-06
22                                    -7.3825226777074081e-06
23                                     5.3396725619884195e-06
24                                     1.0121060106448661e-06
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29                                     1.2900045021492328e-06
30                                     2.1466429781513120e-06
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32                                     6.6163918768049918e-06
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53                                    -8.2850238436306314e-04
   &Method [&Type "String"] "SCF"
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$Geometry
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              C     -3.555768562394    5.014397061775    2.809181119933
              C     -1.349558416275    4.517791474330    4.204733067696
              C     -1.252088383754    2.393767581233    5.800203190096
              C     -3.326284200301    0.822260856546    5.991836214562
              C     -5.508554060330    1.330406763428    4.596982911311
              H     -7.317027788714    3.812864125497    1.936021407289
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              H      0.427684528358    1.961801667536    6.883197989879
              H     -3.257062259365   -0.807585120119    7.223143163573
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              N      2.908762275937    6.200342637636    5.217946845947
              H      3.164201737430    4.939108426953    6.638260535724
              H      3.905874290044    7.828252080955    5.398301850975
              H      0.361026962304    7.994521744146    2.873677928755
              H      3.085383857208    3.963201756144   -0.986397892088
              Cu     3.600105060952    4.731778166412    1.701428023155
$End
$SCF_Energy
   &GeometryIndex 30
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671083351502530e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671083351502530e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818323865367432e+01
   &eCorr [&Type "Double"]      -3.8534472636381003e+00
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$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9593449000000001e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3466807767299997e+02
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$SCF_Timings
   &GeometryIndex 30
   &TOTAL [&Type "Double"]       9.0679269999999992e+00
   &PREP [&Type "Double"]       1.4636620000000000e+00
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   &ETOT [&Type "Double"]       4.7193999999998848e-02
   &TRAFO [&Type "Double"]       7.2229999999999350e-02
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   &FOCKSTART [&Type "Double"]       2.7453999999998757e-02
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   &SOLV_INIT [&Type "Double"]       1.0139399999999998e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       6.4230000000005560e-02
   &INT_DENS [&Type "Double"]       6.5519999999982481e-02
   &INT_DENSIO [&Type "Double"]       1.7591902439999997e+03
   &INT_FUNC [&Type "Double"]       6.0870000000075031e-03
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   &INT_POTIO [&Type "Double"]       3.1740000000053392e-03
   &INT_SUM [&Type "Double"]       1.5734699999999924e-01
   &SPLITRIJ [&Type "Double"]       4.5069300000000068e-01
   &COSX [&Type "Double"]       4.7891109999999983e+00
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$VdW_Correction
   &GeometryIndex 30
   &vdW [&Type "Double"]      -3.5082614558339942e-02
$End
$Single_Point_Data
   &GeometryIndex 30
   &FinalEnergy [&Type "Double"]      -1.9671434177648114e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
   &GeometryIndex 30
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   &gradNorm [&Type "Double"]       2.2507944457609962e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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14                                    -1.6414101658262479e-05
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$Geometry
   &GeometryIndex 31
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              Cu     3.599662864868    4.731978703114    1.701279322113
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$SCF_Mulliken_Population_Analysis
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                                                         0

0                                                        6
1                                                        6
2                                                        6
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4                                                        6
5                                                        6
6                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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9                                      1.4507902672746398e-01
10                                     1.5935784385428775e-01
11                                     1.2773375055770586e-02
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14                                     3.2767640586372071e-01
15                                     2.1691087879874438e-01
16                                    -1.0209513714864604e-01
17                                     1.3510865494227886e-01
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 31
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                                                         0

0                                                        6
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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$SCF_Mayer_Population_Analysis
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   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
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7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

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10                                     9.6408364303471084e-01
11                                     9.5978998326023579e-01
12                                     1.1942524036409921e+00
13                                     9.1862049681188396e-01
14                                     5.3068683062236366e-01
15                                     8.7442121607967749e-01
16                                     8.7283781971261265e-01
17                                     3.0089416938908264e-01
18                                     9.2385335817171599e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133447604232458e+00
1                                      6.1865484326537272e+00
2                                      5.7987343172697887e+00
3                                      6.1878276374482351e+00
4                                      6.1240165017418287e+00
5                                      6.0921148318677929e+00
6                                      8.4049533777393104e-01
7                                      8.3630601536378668e-01
8                                      8.3905960436823723e-01
9                                      8.5492097327253624e-01
10                                     8.4064215614571181e-01
11                                     5.9872266249442312e+00
12                                     7.1963893085888024e+00
13                                     6.7997430059423003e-01
14                                     6.7232359413627907e-01
15                                     7.8308912120125584e-01
16                                     1.1020951371486458e+00
17                                     2.8864891345057725e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1334476042324582e-01
1                                     -1.8654843265372723e-01
2                                      2.0126568273021128e-01
3                                     -1.8782763744823505e-01
4                                     -1.2401650174182866e-01
5                                     -9.2114831867792901e-02
6                                      1.5950466222606896e-01
7                                      1.6369398463621332e-01
8                                      1.6094039563176277e-01
9                                      1.4507902672746376e-01
10                                     1.5935784385428819e-01
11                                     1.2773375055768810e-02
12                                    -1.9638930858880244e-01
13                                     3.2002569940576997e-01
14                                     3.2767640586372093e-01
15                                     2.1691087879874416e-01
16                                    -1.0209513714864582e-01
17                                     1.3510865494227531e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8805260344997059e+00
1                                      3.9739528183018331e+00
2                                      3.6357235441667708e+00
3                                      3.9327711636584741e+00
4                                      3.9151226572645532e+00
5                                      3.8838527572521846e+00
6                                      9.6280170601139170e-01
7                                      9.5962382278126634e-01
8                                      9.6729651170128494e-01
9                                      9.7577561450172334e-01
10                                     9.6307851642904141e-01
11                                     3.9151801878415728e+00
12                                     3.3623261206747550e+00
13                                     9.0277687633538606e-01
14                                     8.9577687099727121e-01
15                                     9.5881740575973851e-01
16                                     9.9736219325220687e-01
17                                     1.8994623127032071e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8805260344996393e+00
1                                      3.9739528183016226e+00
2                                      3.6357235441666864e+00
3                                      3.9327711636582521e+00
4                                      3.9151226572645239e+00
5                                      3.8838527572522672e+00
6                                      9.6280170601138704e-01
7                                      9.5962382278131719e-01
8                                      9.6729651170124686e-01
9                                      9.7577561450166006e-01
10                                     9.6307851642902009e-01
11                                     3.9151801878418162e+00
12                                     3.3623261206749042e+00
13                                     9.0277687633539982e-01
14                                     8.9577687099729242e-01
15                                     9.5881740575977092e-01
16                                     9.9736219325220266e-01
17                                     1.8994623127032995e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 31
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671082962344999e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 31
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671082962344999e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818343993967943e+01
   &eCorr [&Type "Double"]      -3.8534369870152667e+00
   &eXC [&Type "Double"]      -9.2671780980983215e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 31
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9592143999999994e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3469753104699998e+02
$End
$SCF_Timings
   &GeometryIndex 31
   &TOTAL [&Type "Double"]       8.7588930000000005e+00
   &PREP [&Type "Double"]       3.0019459999999998e+00
   &FOCK [&Type "Double"]       7.4727769999999989e+00
   &DENS [&Type "Double"]       3.7783999999998485e-02
   &ETOT [&Type "Double"]       2.5783999999998919e-02
   &POP [&Type "Double"]       1.1735799999999941e-01
   &TRAFO [&Type "Double"]       4.9604000000000426e-02
   &DIIS [&Type "Double"]       5.2514000000000394e-02
   &SOSCF [&Type "Double"]       1.3961199999999874e-01
   &XC [&Type "Double"]       2.6562040000000002e+00
   &FOCKSTART [&Type "Double"]       1.8204999999998250e-02
   &SOLV [&Type "Double"]       4.8510499999999990e-01
   &SOLV_INIT [&Type "Double"]       1.0453000000000001e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       3.9448999999992296e-02
   &INT_DENS [&Type "Double"]       4.5689999999995123e-02
   &INT_DENSIO [&Type "Double"]       1.4778693209999999e+03
   &INT_FUNC [&Type "Double"]       3.5510000000007480e-03
   &INT_POT [&Type "Double"]       5.1454000000004108e-02
   &INT_POTIO [&Type "Double"]       2.3869999999961422e-03
   &INT_SUM [&Type "Double"]       8.1399999999920425e-04
   &SPLITRIJ [&Type "Double"]       2.5164300000000095e-01
   &COSX [&Type "Double"]       4.6452840000000020e+00
$End
$VdW_Correction
   &GeometryIndex 31
   &vdW [&Type "Double"]      -3.5082883290678185e-02
$End
$Single_Point_Data
   &GeometryIndex 31
   &FinalEnergy [&Type "Double"]      -1.9671433791177906e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 31
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9284354724748689e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6104481339956330e+01
1                                      3.4688180785457363e+00
2                                     -5.0658483090041733e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5226715186547155e+01
1                                     -2.0658420472430343e+00
2                                      7.4818199876396019e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      8.7776615340917452e-01
1                                      1.4029760313027020e+00
2                                      2.4159716786354286e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 32
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.618053029686    3.424262527590    3.005510960993
              C     -3.551602947137    5.012279674649    2.805051576071
              C     -1.346563291580    4.516456072453    4.202780872340
              C     -1.250772185166    2.393939782414    5.800424538160
              C     -3.325521849956    0.823190104484    5.992058214991
              C     -5.506639238864    1.330583072066    4.595077588565
              H     -7.312449497058    3.810783609610    1.930177760563
              H     -7.120899108318    0.084788332108    4.752162099944
              H     -3.612910593906    6.642150382328    1.570401945418
              H      0.428107582772    1.962413904661    6.884991075326
              H     -3.257599718470   -0.805503800935    7.224965179776
              C      0.710904075051    6.258967800377    3.905000911957
              N      2.912545962831    6.199832362469    5.219909102943
              H      3.168149138012    4.940131206464    6.641553370441
              H      3.910515294735    7.827329284276    5.399276615376
              H      0.365386917449    7.991822189587    2.870087900854
              H      3.045602158963    3.974851312885   -0.969496309795
              Cu     3.593694291888    4.730544780528    1.705055234400
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 32
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1330542032665303e-01
1                                     -1.8742722162452186e-01
2                                      2.0329222943028391e-01
3                                     -1.8837965835014536e-01
4                                     -1.2399930422941186e-01
5                                     -9.2684151441438267e-02
6                                      1.5939207715980030e-01
7                                      1.6353285109432847e-01
8                                      1.6074059255064599e-01
9                                      1.4490928761054311e-01
10                                     1.5922542130658557e-01
11                                     1.1619812883301606e-02
12                                    -1.9841499428043363e-01
13                                     3.1974098096641190e-01
14                                     3.2729047776828546e-01
15                                     2.1617232514539464e-01
16                                    -1.0444001924269974e-01
17                                     1.4273471357951806e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 32
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1061501016998676e-01
1                                     -5.0368607596669612e-02
2                                     -1.3855428352830046e-01
3                                     -6.1444316062138071e-02
4                                     -1.0875383603877431e-01
5                                     -7.9380238309650686e-02
6                                      1.5909818873004666e-01
7                                      1.5954854938919905e-01
8                                      1.6538639387591036e-01
9                                      1.6004949047571948e-01
10                                     1.5897814464590920e-01
11                                    -1.2058050080425264e-01
12                                     1.5652542583178697e-01
13                                     2.2039374975552750e-01
14                                     2.3012282909479587e-01
15                                     1.9132849983784195e-01
16                                    -1.8999332157507465e-01
17                                     2.5825884244798303e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 32
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4397133351227089e+00
1                                      1.3727305896927751e+00
2                                      9.6815932999909571e-01
3                                      1.2812035856270776e+00
4                                      9.6301743244716209e-01
5                                      1.2392728927158876e+00
6                                      1.1334222229863498e+00
7                                      1.4762737028335504e+00
8                                      9.6390898507234413e-01
9                                      1.3506906798172804e+00
10                                     9.6415345828839882e-01
11                                     9.5986155522606220e-01
12                                     1.1926727601515776e+00
13                                     9.1882250298655377e-01
14                                     5.3633758786749564e-01
15                                     8.7459953886756958e-01
16                                     8.7310425540706349e-01
17                                     3.0156707310927655e-01
18                                     9.2252584587051067e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133054203266504e+00
1                                      6.1874272216245236e+00
2                                      5.7967077705697161e+00
3                                      6.1883796583501418e+00
4                                      6.1239993042294136e+00
5                                      6.0926841514414383e+00
6                                      8.4060792284019992e-01
7                                      8.3646714890567153e-01
8                                      8.3925940744935446e-01
9                                      8.5509071238945644e-01
10                                     8.4077457869341399e-01
11                                     5.9883801871166940e+00
12                                     7.1984149942804354e+00
13                                     6.8025901903358765e-01
14                                     6.7270952223171476e-01
15                                     7.8382767485460558e-01
16                                     1.1044400192426997e+00
17                                     2.8857265286420478e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1330542032665036e-01
1                                     -1.8742722162452363e-01
2                                      2.0329222943028391e-01
3                                     -1.8837965835014181e-01
4                                     -1.2399930422941363e-01
5                                     -9.2684151441438267e-02
6                                      1.5939207715980008e-01
7                                      1.6353285109432847e-01
8                                      1.6074059255064554e-01
9                                      1.4490928761054356e-01
10                                     1.5922542130658601e-01
11                                     1.1619812883306047e-02
12                                    -1.9841499428043541e-01
13                                     3.1974098096641235e-01
14                                     3.2729047776828524e-01
15                                     2.1617232514539442e-01
16                                    -1.0444001924269974e-01
17                                     1.4273471357952161e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8804064066062232e+00
1                                      3.9752100644766237e+00
2                                      3.6313575713502679e+00
3                                      3.9334119787702608e+00
4                                      3.9149072436084822e+00
5                                      3.8840308432404234e+00
6                                      9.6281378333069090e-01
7                                      9.5966777569018102e-01
8                                      9.6735656272921755e-01
9                                      9.7583879098383530e-01
10                                     9.6309947273510677e-01
11                                     3.9177369216596496e+00
12                                     3.3615815589258364e+00
13                                     9.0309703409706255e-01
14                                     8.9619131101943716e-01
15                                     9.5973198835428764e-01
16                                     9.9797958684550525e-01
17                                     1.9045523809217144e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8804064066063342e+00
1                                      3.9752100644766450e+00
2                                      3.6313575713503292e+00
3                                      3.9334119787701525e+00
4                                      3.9149072436083774e+00
5                                      3.8840308432405291e+00
6                                      9.6281378333073109e-01
7                                      9.5966777569020134e-01
8                                      9.6735656272921589e-01
9                                      9.7583879098383441e-01
10                                     9.6309947273508079e-01
11                                     3.9177369216597917e+00
12                                     3.3615815589258666e+00
13                                     9.0309703409705522e-01
14                                     8.9619131101943295e-01
15                                     9.5973198835429718e-01
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41                                    -2.0971353344571755e-05
42                                    -6.7098559891146521e-05
43                                     3.3136274381171635e-05
44                                    -1.8223595572155725e-05
45                                     9.3357567005277901e-06
46                                     3.7789544508002801e-05
47                                     7.4193809998984172e-05
48                                    -5.5374249068771385e-04
49                                     6.8141367398985337e-04
50                                     1.6028892284236736e-03
51                                    -1.2160349817104204e-04
52                                     2.0171227792651313e-05
53                                    -8.3901962282439870e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 35
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.616991330601    3.423231045403    3.005079089886
              C     -3.549337902768    5.009591047720    2.802808400685
              C     -1.344939783189    4.514216942279    4.201160811757
              C     -1.250672392521    2.393631388001    5.800880009293
              C     -3.326704002860    0.824374106744    5.994567787500
              C     -5.507442668050    1.331441695322    4.597262649241
              H     -7.310974482028    3.809709847074    1.929034280888
              H     -7.122732798465    0.087211310894    4.756065410147
              H     -3.609457657110    6.637771802967    1.565849291678
              H      0.427928469995    1.961830685040    6.885795424156
              H     -3.259678106741   -0.802826624923    7.229520682632
              C      0.714456145102    6.256081018605    3.902342066795
              N      2.912206544290    6.198197710322    5.222205553839
              H      3.163438825557    4.937869786299    6.643863546694
              H      3.906688658712    7.827160149913    5.406238902856
              H      0.367139160451    7.991265116016    2.872008101890
              H      3.041119059140    3.984459111717   -0.981826101375
              Cu     3.597848222648    4.733606458620    1.702132729763
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 35
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1331893597953346e-01
1                                     -1.8788676345391853e-01
2                                      2.0231534274400964e-01
3                                     -1.8809056688901915e-01
4                                     -1.2436558118344543e-01
5                                     -9.2775978084207900e-02
6                                      1.5933189685680782e-01
7                                      1.6347170273552281e-01
8                                      1.6067403042563400e-01
9                                      1.4477874763450893e-01
10                                     1.5915897126594136e-01
11                                     1.3184689170493868e-02
12                                    -1.9951313334297893e-01
13                                     3.1954560558296985e-01
14                                     3.2718010651569673e-01
15                                     2.1595866127669971e-01
16                                    -1.0737795679358930e-01
17                                     1.4772916151841997e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 35
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1064449956984834e-01
1                                     -5.0591749391631247e-02
2                                     -1.3848444794017301e-01
3                                     -6.1679519832269492e-02
4                                     -1.0880902833118089e-01
5                                     -7.9598988231730061e-02
6                                      1.5907188426527996e-01
7                                      1.5952224427116335e-01
8                                      1.6536398034553978e-01
9                                      1.5998674565497295e-01
10                                     1.5894987401529292e-01
11                                    -1.2131377514352959e-01
12                                     1.5672187120225800e-01
13                                     2.2029547181295106e-01
14                                     2.3008313175864625e-01
15                                     1.9127335205255702e-01
16                                    -1.8930079745903217e-01
17                                     2.5915425052076557e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 35
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4396592632746201e+00
1                                      1.3726666754143741e+00
2                                      9.6818892146024538e-01
3                                      1.2817020432999044e+00
4                                      9.6308302417723124e-01
5                                      1.2397101444292278e+00
6                                      1.1328360407654572e+00
7                                      1.4758032587455197e+00
8                                      9.6397346855348276e-01
9                                      1.3510661454634523e+00
10                                     9.6419729030059309e-01
11                                     9.5989717205010383e-01
12                                     1.1926076463198219e+00
13                                     9.1904321248298149e-01
14                                     5.3577110699149111e-01
15                                     8.7474366464327757e-01
16                                     8.7316293131359690e-01
17                                     3.0190503177794697e-01
18                                     9.2140018284750491e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133189359795335e+00
1                                      6.1878867634539176e+00
2                                      5.7976846572559895e+00
3                                      6.1880905668890183e+00
4                                      6.1243655811834419e+00
5                                      6.0927759780842079e+00
6                                      8.4066810314319218e-01
7                                      8.3652829726447742e-01
8                                      8.3932596957436645e-01
9                                      8.5522125236549118e-01
10                                     8.4084102873405842e-01
11                                     5.9868153108295026e+00
12                                     7.1995131333429754e+00
13                                     6.8045439441703026e-01
14                                     6.7281989348430293e-01
15                                     7.8404133872330006e-01
16                                     1.1073779567935893e+00
17                                     2.8852270838481555e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1331893597953346e-01
1                                     -1.8788676345391764e-01
2                                      2.0231534274401053e-01
3                                     -1.8809056688901826e-01
4                                     -1.2436558118344188e-01
5                                     -9.2775978084207900e-02
6                                      1.5933189685680782e-01
7                                      1.6347170273552258e-01
8                                      1.6067403042563355e-01
9                                      1.4477874763450882e-01
10                                     1.5915897126594158e-01
11                                     1.3184689170497421e-02
12                                    -1.9951313334297538e-01
13                                     3.1954560558296974e-01
14                                     3.2718010651569707e-01
15                                     2.1595866127669994e-01
16                                    -1.0737795679358930e-01
17                                     1.4772916151844484e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8803325214823454e+00
1                                      3.9758116568470037e+00
2                                      3.6322720634552574e+00
3                                      3.9328228307730013e+00
4                                      3.9150676522964414e+00
5                                      3.8840518161263686e+00
6                                      9.6282136816412789e-01
7                                      9.5968588121737031e-01
8                                      9.6736712242022072e-01
9                                      9.7586159212049828e-01
10                                     9.6311964815602003e-01
11                                     3.9170456514185297e+00
12                                     3.3616411043616257e+00
13                                     9.0334694780158697e-01
14                                     8.9635694439603386e-01
15                                     9.5959157499748005e-01
16                                     9.9747058680354450e-01
17                                     1.9033464143472187e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8803325214823925e+00
1                                      3.9758116568471431e+00
2                                      3.6322720634551526e+00
3                                      3.9328228307731248e+00
4                                      3.9150676522964414e+00
5                                      3.8840518161263500e+00
6                                      9.6282136816413511e-01
7                                      9.5968588121736853e-01
8                                      9.6736712242022738e-01
9                                      9.7586159212052181e-01
10                                     9.6311964815595652e-01
11                                     3.9170456514183654e+00
12                                     3.3616411043616239e+00
13                                     9.0334694780159175e-01
14                                     8.9635694439603175e-01
15                                     9.5959157499745440e-01
16                                     9.9747058680354939e-01
17                                     1.9033464143472330e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 35
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671082170125399e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 35
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671082170125399e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8818781810170975e+01
   &eCorr [&Type "Double"]      -3.8535415908787103e+00
   &eXC [&Type "Double"]      -9.2672323401049681e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 35
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9483258000000005e-02
   &NPoints [&Type "Integer"] 1683
   &SurfaceArea [&Type "Double"]       6.3442468453100003e+02
$End
$SCF_Timings
   &GeometryIndex 35
   &TOTAL [&Type "Double"]       1.5956487999999998e+01
   &PREP [&Type "Double"]       1.1711080000000000e+00
   &FOCK [&Type "Double"]       1.1328125000000000e+01
   &DENS [&Type "Double"]       3.9105000000001056e-02
   &ETOT [&Type "Double"]       2.5302999999997411e-02
   &POP [&Type "Double"]       1.6112500000000196e-01
   &TRAFO [&Type "Double"]       4.5220999999997957e-02
   &DIIS [&Type "Double"]       5.1534000000000191e-02
   &SOSCF [&Type "Double"]       1.2694899999999976e-01
   &XC [&Type "Double"]       7.4399450000000007e+00
   &FOCKSTART [&Type "Double"]       1.8386999999998377e-02
   &SOLV [&Type "Double"]       3.8221099999999808e-01
   &SOLV_INIT [&Type "Double"]       1.0049500000000011e-01
   &INT_BF [&Type "Double"]       3.6920000000004283e-02
   &INT_DENS [&Type "Double"]       3.9410999999999419e-02
   &INT_DENSIO [&Type "Double"]       1.7528389350000002e+03
   &INT_FUNC [&Type "Double"]       3.3569999999922828e-03
   &INT_POT [&Type "Double"]       4.1334999999990352e-02
   &INT_POTIO [&Type "Double"]       1.4520000000004529e-03
   &INT_SUM [&Type "Double"]       9.0707999999999345e-02
   &SPLITRIJ [&Type "Double"]       8.0648500000000323e-01
   &COSX [&Type "Double"]       5.9961629999999992e+00
$End
$VdW_Correction
   &GeometryIndex 35
   &vdW [&Type "Double"]      -3.5101797492105305e-02
$End
$Single_Point_Data
   &GeometryIndex 35
   &FinalEnergy [&Type "Double"]      -1.9671433188100320e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 35
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9186111509879598e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6156899570686626e+01
1                                      3.4567259957370671e+00
2                                     -5.0918656971459573e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5236024639570783e+01
1                                     -2.0634908399179697e+00
2                                      7.4854354605962286e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      9.2087493111584351e-01
1                                      1.3932351558190974e+00
2                                      2.3935697634502713e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 36
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.613726032665    3.421925438034    3.001342681953
              C     -3.545639470054    5.007714527325    2.799021795862
              C     -1.342214092945    4.513103795870    4.199178373093
              C     -1.249409962587    2.393936611804    5.800864192293
              C     -3.325865324942    0.825243482572    5.994580520854
              C     -5.505599757448    1.331498177829    4.595413392598
              H     -7.306948990377    3.807800803727    1.923884390406
              H     -7.121232051965    0.087718204072    4.754264769443
              H     -3.604663246557    6.634846897775    1.560629454458
              H      0.428392555992    1.962787314430    6.887274081462
              H     -3.259956252206   -0.800876967528    7.231017432949
              C      0.717648951945    6.254403794240    3.900290793405
              N      2.915704970020    6.197479989940    5.223531323321
              H      3.166794449642    4.938556843840    6.646459915178
              H      3.910991557482    7.826054930195    5.406647381055
              H      0.371732577579    7.988898112903    2.868323038959
              H      3.003922196996    3.995582076833   -0.963587039215
              Cu     3.591961883651    4.732148564152    1.705852140250
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 36
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
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5                                                        6
6                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1336114030114430e-01
1                                     -1.8874993067378742e-01
2                                      2.0451126240198203e-01
3                                     -1.8866715050863547e-01
4                                     -1.2435351667582939e-01
5                                     -9.3263259415474309e-02
6                                      1.5919736153186625e-01
7                                      1.6330639328066199e-01
8                                      1.6048353501634871e-01
9                                      1.4462496076168951e-01
10                                     1.5902697885229733e-01
11                                     1.1961528057440773e-02
12                                    -2.0158439221643576e-01
13                                     3.1925114676173005e-01
14                                     3.2679761234535332e-01
15                                     2.1519324219172664e-01
16                                    -1.0965228415606432e-01
17                                     1.5527765274622496e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 36
   &NAtoms [&Type "Integer"] 18
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0                                                        6
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2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1084490123178359e-01
1                                     -5.0904279743130054e-02
2                                     -1.3858598919499077e-01
3                                     -6.1985121498725704e-02
4                                     -1.0904412248562156e-01
5                                     -8.0085816408626442e-02
6                                      1.5901394119759815e-01
7                                      1.5944141605989715e-01
8                                      1.6530163764340089e-01
9                                      1.5992986880269822e-01
10                                     1.5888749453432416e-01
11                                    -1.2260638966780046e-01
12                                     1.5549756018169614e-01
13                                     2.2006804730340945e-01
14                                     2.2981865007072511e-01
15                                     1.9120523727851979e-01
16                                    -1.8846229614021426e-01
17                                     2.6335506329855463e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 36
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4396024074080649e+00
1                                      1.3727012365794868e+00
2                                      9.6826864257774747e-01
3                                      1.2822968676244915e+00
4                                      9.6319504507622122e-01
5                                      1.2403696964722308e+00
6                                      1.1304132140731300e+00
7                                      1.4754845016508042e+00
8                                      9.6403408944703828e-01
9                                      1.3514206021332889e+00
10                                     9.6424109404540093e-01
11                                     9.5997087468281272e-01
12                                     1.1909476077170120e+00
13                                     9.1929837801830616e-01
14                                     5.4144853078612742e-01
15                                     8.7493525494174640e-01
16                                     8.7344661782326927e-01
17                                     3.0255574885745640e-01
18                                     9.2002656862835397e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133611403011434e+00
1                                      6.1887499306737856e+00
2                                      5.7954887375980197e+00
3                                      6.1886671505086399e+00
4                                      6.1243535166758312e+00
5                                      6.0932632594154734e+00
6                                      8.4080263846813352e-01
7                                      8.3669360671933801e-01
8                                      8.3951646498365184e-01
9                                      8.5537503923831082e-01
10                                     8.4097302114770300e-01
11                                     5.9880384719425619e+00
12                                     7.2015843922164393e+00
13                                     6.8074885323826995e-01
14                                     6.7320238765464702e-01
15                                     7.8480675780827358e-01
16                                     1.1096522841560645e+00
17                                     2.8844722347253803e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1336114030114341e-01
1                                     -1.8874993067378565e-01
2                                      2.0451126240198025e-01
3                                     -1.8866715050863991e-01
4                                     -1.2435351667583117e-01
5                                     -9.3263259415473421e-02
6                                      1.5919736153186648e-01
7                                      1.6330639328066199e-01
8                                      1.6048353501634816e-01
9                                      1.4462496076168918e-01
10                                     1.5902697885229700e-01
11                                     1.1961528057438109e-02
12                                    -2.0158439221643931e-01
13                                     3.1925114676173005e-01
14                                     3.2679761234535298e-01
15                                     2.1519324219172642e-01
16                                    -1.0965228415606454e-01
17                                     1.5527765274619654e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8802163365293012e+00
1                                      3.9769729441926156e+00
2                                      3.6276413629124562e+00
3                                      3.9335444345616892e+00
4                                      3.9149247294017968e+00
5                                      3.8842092014736824e+00
6                                      9.6284199412686944e-01
7                                      9.5972516764730387e-01
8                                      9.6742822408588669e-01
9                                      9.7591862445288435e-01
10                                     9.6314529540966021e-01
11                                     3.9195824682284073e+00
12                                     3.3607975409823467e+00
13                                     9.0368171245096640e-01
14                                     8.9676469449370799e-01
15                                     9.6053448763347693e-01
16                                     9.9807275390286465e-01
17                                     1.9082239550669655e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8802163365293447e+00
1                                      3.9769729441926467e+00
2                                      3.6276413629124491e+00
3                                      3.9335444345617230e+00
4                                      3.9149247294018581e+00
5                                      3.8842092014737073e+00
6                                      9.6284199412686489e-01
7                                      9.5972516764730043e-01
8                                      9.6742822408589557e-01
9                                      9.7591862445287947e-01
10                                     9.6314529540969951e-01
11                                     3.9195824682284375e+00
12                                     3.3607975409823592e+00
13                                     9.0368171245096574e-01
14                                     8.9676469449370910e-01
15                                     9.6053448763347959e-01
16                                     9.9807275390286732e-01
17                                     1.9082239550668234e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 36
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671081564724880e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 36
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671081564724880e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819445660418495e+01
   &eCorr [&Type "Double"]      -3.8537094967654655e+00
   &eXC [&Type "Double"]      -9.2673155157183956e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 36
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9336059000000004e-02
   &NPoints [&Type "Integer"] 1682
   &SurfaceArea [&Type "Double"]       6.3406783346800000e+02
$End
$SCF_Timings
   &GeometryIndex 36
   &TOTAL [&Type "Double"]       1.0010926000000000e+01
   &PREP [&Type "Double"]       1.1264710000000000e+00
   &FOCK [&Type "Double"]       8.4763079999999995e+00
   &DENS [&Type "Double"]       1.1685199999999973e-01
   &ETOT [&Type "Double"]       6.3927000000001399e-02
   &POP [&Type "Double"]       1.3828599999999902e-01
   &TRAFO [&Type "Double"]       4.2566000000000770e-02
   &DIIS [&Type "Double"]       5.0755000000000106e-02
   &SOSCF [&Type "Double"]       3.7577500000000219e-01
   &XC [&Type "Double"]       1.7477140000000000e+00
   &FOCKSTART [&Type "Double"]       3.1592999999998872e-02
   &SOLV [&Type "Double"]       7.9213500000000270e-01
   &SOLV_INIT [&Type "Double"]       1.0340399999999994e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       8.6974000000006324e-02
   &INT_DENS [&Type "Double"]       8.4560000000008850e-02
   &INT_DENSIO [&Type "Double"]       2.3846697729999996e+03
   &INT_FUNC [&Type "Double"]       7.6220000000122301e-03
   &INT_POT [&Type "Double"]       8.1147000000012293e-02
   &INT_POTIO [&Type "Double"]       4.1209999999887170e-03
   &INT_SUM [&Type "Double"]       1.5509999999991919e-03
   &SPLITRIJ [&Type "Double"]       5.5800200000000055e-01
   &COSX [&Type "Double"]       5.5420279999999993e+00
$End
$VdW_Correction
   &GeometryIndex 36
   &vdW [&Type "Double"]      -3.5127064912177666e-02
$End
$Single_Point_Data
   &GeometryIndex 36
   &FinalEnergy [&Type "Double"]      -1.9671432835374001e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 36
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.6278423165848274e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.8192408767911273e-06
1                                      3.3264695514902631e-06
2                                     -7.0290212580863455e-06
3                                     -3.1753018912114854e-05
4                                     -1.5485044710314286e-06
5                                     -4.3441417255594422e-05
6                                      1.6142822994098750e-04
7                                      3.3728467113474392e-05
8                                     -1.0599499814566382e-04
9                                     -1.9357305557831110e-05
10                                    -6.1018326938890705e-05
11                                     3.8502102192970115e-05
12                                     5.5892651503307100e-05
13                                     1.4109258118163233e-05
14                                     2.6964398065319078e-05
15                                    -2.6175655513812311e-06
16                                     1.2895208919991107e-05
17                                    -1.6135200653940763e-05
18                                     4.7168502241131598e-06
19                                    -1.6896447490436940e-05
20                                    -8.6945131952198085e-06
21                                     6.8400393715428460e-06
22                                    -8.1088796673126767e-06
23                                     2.7373448764192565e-06
24                                    -9.1413637436224071e-07
25                                    -1.1473109713203654e-05
26                                    -1.1945187198013921e-05
27                                     1.1254975570362352e-06
28                                     6.4873210079649545e-06
29                                     2.3941138821973644e-06
30                                     3.6941801994141237e-06
31                                     6.2946601184700902e-06
32                                     7.3976210612778422e-06
33                                     3.2786677607866504e-04
34                                    -7.0134291819054441e-04
35                                    -1.5053720019040336e-03
36                                     1.7550176397906669e-04
37                                    -1.1261019613640412e-04
38                                    -2.1975763256223916e-04
39                                     7.7419935497714028e-05
40                                    -2.1988504513520486e-05
41                                     3.0383123822296421e-06
42                                     6.1219933204871937e-05
43                                     1.0782237506991917e-05
44                                    -1.8113865521500873e-05
45                                     4.4653987802366766e-05
46                                    -2.3238571798274280e-05
47                                    -9.0157357273559259e-05
48                                    -4.2698758805725175e-04
49                                     1.0432164363102562e-03
50                                     2.8096405379631219e-03
51                                    -4.3491093241808344e-04
52                                    -1.7261454661301822e-04
53                                    -8.6403340431886523e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 37
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.613608104029    3.421781409156    3.001390078082
              C     -3.545469341867    5.007540355746    2.799008287153
              C     -1.342017841655    4.512901278278    4.198988964360
              C     -1.249448885397    2.394092524619    5.801033887975
              C     -3.325995911945    0.825427897170    5.994917820152
              C     -5.505630339471    1.331479882988    4.595626151354
              H     -7.306802523051    3.807645279485    1.923877825865
              H     -7.121301725985    0.087756099127    4.754552962233
              H     -3.604428146168    6.634536164584    1.560435100384
              H      0.428264274039    1.963095117606    6.887645467211
              H     -3.260165608037   -0.800488016998    7.231639433628
              C      0.718377591019    6.253897810773    3.899581897490
              N      2.915530010729    6.197083724122    5.223673833725
              H      3.165553595984    4.938113329764    6.646639539171
              H      3.910149472371    7.825881789473    5.407614166735
              H      0.372317422932    7.988888538026    2.868568668870
              H      3.003704552641    3.996801471501   -0.965541379546
              Cu     3.592865469449    4.732387942595    1.705335933480
$End
$SCF_Energy
   &GeometryIndex 37
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671081686686807e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 37
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671081686686807e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819458643436818e+01
   &eCorr [&Type "Double"]      -3.8537033354107715e+00
   &eXC [&Type "Double"]      -9.2673161978847588e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 37
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9345778999999995e-02
   &NPoints [&Type "Integer"] 1683
   &SurfaceArea [&Type "Double"]       6.3408123750100003e+02
$End
$SCF_Timings
   &GeometryIndex 37
   &TOTAL [&Type "Double"]       1.1928234000000000e+01
   &PREP [&Type "Double"]       1.3470990000000000e+00
   &FOCK [&Type "Double"]       9.9798270000000020e+00
   &DENS [&Type "Double"]       8.9630000000003207e-02
   &ETOT [&Type "Double"]       3.2597800000000055e-01
   &TRAFO [&Type "Double"]       2.0318699999999978e-01
   &DIIS [&Type "Double"]       5.6849999999999845e-02
   &SOSCF [&Type "Double"]       3.3720799999999951e-01
   &XC [&Type "Double"]       2.3922099999999986e+00
   &FOCKSTART [&Type "Double"]       3.1735000000000735e-02
   &SOLV [&Type "Double"]       8.6172599999999733e-01
   &SOLV_INIT [&Type "Double"]       1.2412800000000002e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.2058700000000133e-01
   &INT_DENS [&Type "Double"]       1.1418100000001230e-01
   &INT_DENSIO [&Type "Double"]       2.6422561280000000e+03
   &INT_FUNC [&Type "Double"]       9.9770000000014569e-03
   &INT_POT [&Type "Double"]       1.0609000000000357e-01
   &INT_POTIO [&Type "Double"]       3.5779999999965284e-03
   &INT_SUM [&Type "Double"]       1.0030000000020856e-03
   &SPLITRIJ [&Type "Double"]       9.2549200000000020e-01
   &COSX [&Type "Double"]       6.1486239999999999e+00
$End
$VdW_Correction
   &GeometryIndex 37
   &vdW [&Type "Double"]      -3.5125864877427672e-02
$End
$Single_Point_Data
   &GeometryIndex 37
   &FinalEnergy [&Type "Double"]      -1.9671432945335582e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 37
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.4681674562054171e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.7033613303112463e-06
1                                     -9.8492348149250116e-06
2                                     -9.9677473576230749e-06
3                                     -2.5756865405569948e-05
4                                      5.4698969798494843e-06
5                                     -1.2896314173148441e-05
6                                      1.1775955572640505e-04
7                                      4.0854845880696554e-06
8                                     -6.8838619314174116e-05
9                                     -1.8525382810047689e-05
10                                    -3.4193200794302588e-05
11                                     3.2410429212579239e-05
12                                     3.0391344400652583e-05
13                                     8.5953769468299999e-06
14                                     1.2227230790166509e-05
15                                     1.3898072918267271e-06
16                                     4.5398492132393256e-06
17                                    -9.9018811532252199e-06
18                                     4.0424056770333610e-06
19                                    -1.8419626120227457e-05
20                                    -8.8479501051479906e-06
21                                     5.1570831171044720e-06
22                                    -8.3452065133732040e-06
23                                     4.0960081167147548e-06
24                                     6.7460228421741355e-07
25                                    -1.1583116488757023e-05
26                                    -9.3117089378059136e-06
27                                     1.7836924035506528e-06
28                                     1.6288290481685191e-05
29                                     3.2673217123028423e-06
30                                     1.5591374509947590e-06
31                                     2.8116511778805220e-06
32                                     8.1600910236213420e-06
33                                     5.3043517215511167e-04
34                                    -6.9943384327912910e-04
35                                    -1.5221381064449283e-03
36                                     8.9483363318943138e-05
37                                    -9.8648493359583772e-05
38                                    -2.3955268357829968e-04
39                                     3.9386468529149701e-05
40                                    -4.1878410839491978e-06
41                                    -2.0435211985378487e-05
42                                     1.7407073804705855e-05
43                                    -1.8053432520412523e-06
44                                    -2.2888302791363544e-05
45                                     4.6706390792342825e-05
46                                    -1.4562523545403347e-05
47                                    -4.6755247505402270e-05
48                                    -4.6231470799095088e-04
49                                     9.9547459282530088e-04
50                                     2.6347099557454553e-03
51                                    -3.8128263593980704e-04
52                                    -1.3623707883554580e-04
53                                    -7.2333735441269809e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 38
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.613001259118    3.421305302454    3.001387146931
              C     -3.544119701994    5.006065337872    2.797867240415
              C     -1.341105104689    4.511798158904    4.198235728727
              C     -1.249368368472    2.394093882585    5.801326763934
              C     -3.326596558876    0.826134366195    5.996321723315
              C     -5.505970295385    1.331860903156    4.596814783694
              H     -7.306038221510    3.807280659341    1.923648204533
              H     -7.122001400315    0.088681839127    4.756263671737
              H     -3.602514745963    6.632247350553    1.558170784499
              H      0.428031358933    1.963138957582    6.888484674115
              H     -3.261212016069   -0.798878679936    7.234248846595
              C      0.721145844736    6.251802589720    3.897314383954
              N      2.915279005751    6.196084316562    5.225211938035
              H      3.161630655552    4.937006938525    6.648644503108
              H      3.907387167146    7.826010650099    5.412239520393
              H      0.373793955683    7.988392541738    2.869438727742
              H      3.000402207810    4.002114135991   -0.974083716877
              Cu     3.596151438340    4.733683347546    1.703453713474
$End
$SCF_Energy
   &GeometryIndex 38
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671081770881692e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 38
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671081770881692e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819127138573833e+01
   &eCorr [&Type "Double"]      -3.8536497751418679e+00
   &eXC [&Type "Double"]      -9.2672776913715694e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 38
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9377785999999996e-02
   &NPoints [&Type "Integer"] 1682
   &SurfaceArea [&Type "Double"]       6.3415976123700000e+02
$End
$SCF_Timings
   &GeometryIndex 38
   &TOTAL [&Type "Double"]       8.2179510000000011e+00
   &PREP [&Type "Double"]       1.5257760000000000e+00
   &FOCK [&Type "Double"]       6.7811119999999994e+00
   &DENS [&Type "Double"]       9.0877000000000763e-02
   &ETOT [&Type "Double"]       4.7724000000001432e-02
   &TRAFO [&Type "Double"]       4.5676999999999524e-02
   &DIIS [&Type "Double"]       5.0056000000000100e-02
   &SOSCF [&Type "Double"]       2.6283099999999981e-01
   &XC [&Type "Double"]       1.4553159999999976e+00
   &FOCKSTART [&Type "Double"]       2.4102999999998875e-02
   &SOLV [&Type "Double"]       6.4016400000000129e-01
   &SOLV_INIT [&Type "Double"]       1.2261200000000017e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.4302000000007862e-02
   &INT_DENS [&Type "Double"]       7.7089999999993442e-02
   &INT_DENSIO [&Type "Double"]       1.6849445729999998e+03
   &INT_FUNC [&Type "Double"]       6.4920000000063816e-03
   &INT_POT [&Type "Double"]       7.8489999999998172e-02
   &INT_POTIO [&Type "Double"]       2.8589999999981686e-03
   &INT_SUM [&Type "Double"]       1.1539999999987671e-03
   &SPLITRIJ [&Type "Double"]       4.2589000000000077e-01
   &COSX [&Type "Double"]       4.7346430000000002e+00
$End
$VdW_Correction
   &GeometryIndex 38
   &vdW [&Type "Double"]      -3.5121114035609483e-02
$End
$Single_Point_Data
   &GeometryIndex 38
   &FinalEnergy [&Type "Double"]      -1.9671432982022047e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 38
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.9604999986369823e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.3317450724057812e-06
1                                     -2.5490321000416404e-05
2                                      3.9659198594224447e-06
3                                      2.3437293853733514e-05
4                                     -2.8515305008523952e-05
5                                      1.9293750053020839e-05
6                                     -1.0557996025766935e-04
7                                     -3.7572194249383165e-05
8                                      1.0367271920408818e-04
9                                     -2.0888999213949694e-06
10                                     3.5554803630394251e-05
11                                    -2.6727671090841254e-05
12                                    -3.9621308085719255e-05
13                                    -4.6863851496517029e-06
14                                    -1.7532206840501196e-05
15                                     7.1430556122651550e-06
16                                    -1.8504994630034880e-05
17                                     1.6172379866024223e-05
18                                     8.4811032428932544e-07
19                                    -1.8308133718540718e-05
20                                    -6.4959754531942907e-06
21                                     9.9077647154149321e-06
22                                    -1.2126066951141922e-05
23                                    -1.8483683869249619e-06
24                                     2.2064629263482817e-06
25                                    -4.7572521522200111e-06
26                                    -5.4289846663462384e-06
27                                     4.7050502072573409e-06
28                                     2.8176955792908181e-05
29                                     1.1401033105885947e-05
30                                    -1.8129901964479253e-06
31                                     7.2647163562347108e-06
32                                     8.6274090596045864e-06
33                                     1.0881977889724893e-03
34                                    -7.4202689622253522e-04
35                                    -1.6576409852036987e-03
36                                    -8.8412350364775990e-05
37                                    -4.5556268479890211e-05
38                                    -2.2874893027507727e-04
39                                    -6.7203975524347608e-05
40                                    -1.3314594343494289e-07
41                                    -1.6834618019830158e-05
42                                    -6.4843546765935563e-05
43                                     3.4379783965359173e-05
44                                    -1.3176991845260190e-05
45                                    -1.9143221837161369e-06
46                                     3.2237637182086889e-05
47                                     7.4365294370984264e-05
48                                    -6.4423804871897633e-04
49                                     7.6337323587112322e-04
50                                     1.7759554305518560e-03
51                                    -1.2706193995806097e-04
52                                     3.6690023780903031e-05
53                                    -3.9019285439375099e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 39
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.612696897984    3.421291511580    3.001075611818
              C     -3.543768727216    5.005972485841    2.797664483537
              C     -1.340929220549    4.511706364998    4.198345148799
              C     -1.249302338113    2.394005052386    5.801488117044
              C     -3.326589078825    0.826144909570    5.996379201969
              C     -5.505866406144    1.331950642079    4.596682465017
              H     -7.305599731286    3.807238368932    1.923117057512
              H     -7.122003627528    0.088901549590    4.756127673821
              H     -3.601970354177    6.632002222648    1.557766449794
              H      0.428038277533    1.962827859046    6.888638637952
              H     -3.261292831907   -0.798895409046    7.234292714699
              C      0.721188225321    6.251743893981    3.897693689936
              N      2.915532030183    6.196389405724    5.225820047731
              H      3.162120603578    4.937563460182    6.649436567560
              H      3.907740578783    7.826280556351    5.412611163477
              H      0.373547968983    7.988012359026    2.869313817525
              H      2.997987260482    4.002121880959   -0.974884081362
              Cu     3.595758230424    4.733565484166    1.703419871495
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 39
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1339756657202038e-01
1                                     -1.8910606895926474e-01
2                                      2.0333381486042956e-01
3                                     -1.8840462280472359e-01
4                                     -1.2470456140109487e-01
5                                     -9.3319082725775715e-02
6                                      1.5914859505551826e-01
7                                      1.6325283046459016e-01
8                                      1.6040196199137247e-01
9                                      1.4448911872870629e-01
10                                     1.5897083457456707e-01
11                                     1.3800677794610472e-02
12                                    -2.0282571769146518e-01
13                                     3.1905180207524797e-01
14                                     3.2669389049312625e-01
15                                     2.1492954595312541e-01
16                                    -1.1261225338925684e-01
17                                     1.6029680155143566e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 39
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1087417113104525e-01
1                                     -5.1107895010970239e-02
2                                     -1.3853716492646040e-01
3                                     -6.2211310189282720e-02
4                                     -1.0910640338692712e-01
5                                     -8.0268251297612281e-02
6                                      1.5898848724061054e-01
7                                      1.5941729229681711e-01
8                                      1.6527825145014641e-01
9                                      1.5987770366117371e-01
10                                     1.5886196766816241e-01
11                                    -1.2332737791521797e-01
12                                     1.5565845301660008e-01
13                                     2.1996850495641285e-01
14                                     2.2976728655396517e-01
15                                     1.9114864154028632e-01
16                                    -1.8774929688828257e-01
17                                     2.6421528236068781e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 39
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4395342057603031e+00
1                                      1.3726683243291591e+00
2                                      9.6828358012889171e-01
3                                      1.2827673546238201e+00
4                                      9.6325277312827728e-01
5                                      1.2406330647359245e+00
6                                      1.1300510630415741e+00
7                                      1.4750573452850770e+00
8                                      9.6413732163005250e-01
9                                      1.3517940117691241e+00
10                                     9.6426683258682511e-01
11                                     9.5996653143029798e-01
12                                     1.1907921765611553e+00
13                                     9.1956741324680036e-01
14                                     5.4056469017313136e-01
15                                     8.7509375765330244e-01
16                                     8.7351991364665205e-01
17                                     3.0283604313676377e-01
18                                     9.1882979546135535e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133975665720257e+00
1                                      6.1891060689592621e+00
2                                      5.7966661851395651e+00
3                                      6.1884046228047218e+00
4                                      6.1247045614010966e+00
5                                      6.0933190827257766e+00
6                                      8.4085140494448218e-01
7                                      8.3674716953540984e-01
8                                      8.3959803800862765e-01
9                                      8.5551088127129393e-01
10                                     8.4102916542543271e-01
11                                     5.9861993222053940e+00
12                                     7.2028257176914705e+00
13                                     6.8094819792475225e-01
14                                     6.7330610950687420e-01
15                                     7.8507045404687492e-01
16                                     1.1126122533892571e+00
17                                     2.8839703198448564e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1339756657202571e-01
1                                     -1.8910606895926207e-01
2                                      2.0333381486043489e-01
3                                     -1.8840462280472181e-01
4                                     -1.2470456140109665e-01
5                                     -9.3319082725776603e-02
6                                      1.5914859505551782e-01
7                                      1.6325283046459016e-01
8                                      1.6040196199137235e-01
9                                      1.4448911872870607e-01
10                                     1.5897083457456729e-01
11                                     1.3800677794606031e-02
12                                    -2.0282571769147051e-01
13                                     3.1905180207524775e-01
14                                     3.2669389049312580e-01
15                                     2.1492954595312508e-01
16                                    -1.1261225338925707e-01
17                                     1.6029680155143566e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8801485437140082e+00
1                                      3.9775374126918130e+00
2                                      3.6286380912227649e+00
3                                      3.9329828866895697e+00
4                                      3.9150997163649155e+00
5                                      3.8842586204746308e+00
6                                      9.6284954572623682e-01
7                                      9.5974517440014073e-01
8                                      9.6744727980189604e-01
9                                      9.7595546673636557e-01
10                                     9.6316136914209194e-01
11                                     3.9186940431638426e+00
12                                     3.3607739039199451e+00
13                                     9.0394049077215921e-01
14                                     8.9692631907599840e-01
15                                     9.6044935639400253e-01
16                                     9.9751634540040546e-01
17                                     1.9067724984908807e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8801485437142986e+00
1                                      3.9775374126920422e+00
2                                      3.6286380912228671e+00
3                                      3.9329828866896728e+00
4                                      3.9150997163650700e+00
5                                      3.8842586204748812e+00
6                                      9.6284954572630532e-01
7                                      9.5974517440017482e-01
8                                      9.6744727980189305e-01
9                                      9.7595546673639899e-01
10                                     9.6316136914212380e-01
11                                     3.9186940431639989e+00
12                                     3.3607739039200428e+00
13                                     9.0394049077216998e-01
14                                     8.9692631907601017e-01
15                                     9.6044935639405571e-01
16                                     9.9751634540043055e-01
17                                     1.9067724984909802e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 39
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671081380585315e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 39
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671081380585315e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819112680068983e+01
   &eCorr [&Type "Double"]      -3.8536378470153636e+00
   &eXC [&Type "Double"]      -9.2672750527084347e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 39
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9376502000000005e-02
   &NPoints [&Type "Integer"] 1682
   &SurfaceArea [&Type "Double"]       6.3419111691900002e+02
$End
$SCF_Timings
   &GeometryIndex 39
   &TOTAL [&Type "Double"]       1.0475742000000000e+01
   &PREP [&Type "Double"]       2.8532139999999999e+00
   &FOCK [&Type "Double"]       8.2567330000000005e+00
   &DENS [&Type "Double"]       3.5758099999999970e-01
   &ETOT [&Type "Double"]       2.5624999999999787e-02
   &POP [&Type "Double"]       1.6862200000000094e-01
   &TRAFO [&Type "Double"]       4.6129000000000531e-02
   &DIIS [&Type "Double"]       5.6926999999999950e-02
   &SOSCF [&Type "Double"]       1.5991200000000116e-01
   &XC [&Type "Double"]       2.7641249999999986e+00
   &FOCKSTART [&Type "Double"]       8.5535999999999834e-02
   &SOLV [&Type "Double"]       4.1250299999999918e-01
   &SOLV_INIT [&Type "Double"]       1.0054300000000005e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       5.9428000000004921e-02
   &INT_DENS [&Type "Double"]       5.8474000000000359e-02
   &INT_DENSIO [&Type "Double"]       1.5263696129999998e+03
   &INT_FUNC [&Type "Double"]       5.0390000000071211e-03
   &INT_POT [&Type "Double"]       6.0112000000000165e-02
   &INT_POTIO [&Type "Double"]       1.6470000000046170e-03
   &INT_SUM [&Type "Double"]       4.0999999999957737e-04
   &SPLITRIJ [&Type "Double"]       2.7932100000000082e-01
   &COSX [&Type "Double"]       5.4849899999999998e+00
$End
$VdW_Correction
   &GeometryIndex 39
   &vdW [&Type "Double"]      -3.5121496605335437e-02
$End
$Single_Point_Data
   &GeometryIndex 39
   &FinalEnergy [&Type "Double"]      -1.9671432595551369e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 39
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9092480206693114e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6208274895407612e+01
1                                      3.4407894614491918e+00
2                                     -5.1169833683721739e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5244387051025377e+01
1                                     -2.0562759268660651e+00
2                                      7.4871661760426313e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      9.6388784438223496e-01
1                                      1.3845135345831268e+00
2                                      2.3701828076704574e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 40
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.609474184410    3.419987946051    2.997363151205
              C     -3.540111497477    5.004092954741    2.793884231165
              C     -1.338233255028    4.510587920960    4.196345492664
              C     -1.248058481836    2.394306438566    5.801447190397
              C     -3.325770525178    0.827015599689    5.996384803695
              C     -5.504055687353    1.332011429757    4.594850883251
              H     -7.301625747344    3.805333283685    1.918009383353
              H     -7.120535977742    0.089416385390    4.754358543089
              H     -3.597224873667    6.629072039995    1.552557266506
              H      0.428493005215    1.963778421719    6.890072711787
              H     -3.261582955006   -0.796942811191    7.235777043415
              C      0.724353595414    6.250053982237    3.895606198205
              N      2.919039131131    6.195658022121    5.227087900218
              H      3.165500182674    4.938237230199    6.651969008677
              H      3.912050139560    7.825167078773    5.412950514016
              H      0.378100780429    7.985633967393    2.865594908812
              H      2.961075837596    4.013325264060   -0.956352760033
              Cu     3.589954474583    4.732087443867    1.707082167900
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 40
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1331311509972330e-01
1                                     -1.9004568774787067e-01
2                                      2.0559981395973814e-01
3                                     -1.8904976839883947e-01
4                                     -1.2462314935141183e-01
5                                     -9.3916316424889956e-02
6                                      1.5903158304575427e-01
7                                      1.6307975153882337e-01
8                                      1.6019703826297382e-01
9                                      1.4433244316368232e-01
10                                     1.5883872143946065e-01
11                                     1.2551432624509751e-02
12                                    -2.0490721737269268e-01
13                                     3.1876525613892581e-01
14                                     3.2631061552280016e-01
15                                     2.1415406952630689e-01
16                                    -1.1484147413861634e-01
17                                     1.6783600331155668e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 40
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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1                                                        6
2                                                        6
3                                                        6
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1107527641319592e-01
1                                     -5.1416324630214838e-02
2                                     -1.3864330501312683e-01
3                                     -6.2525951311082295e-02
4                                     -1.0934376518176059e-01
5                                     -8.0743826547037045e-02
6                                      1.5892992843099729e-01
7                                      1.5933513807441524e-01
8                                      1.6521481957148965e-01
9                                      1.5982166934155706e-01
10                                     1.5879936703966024e-01
11                                    -1.2462148418525398e-01
12                                     1.5441807030520582e-01
13                                     2.1973893618963669e-01
14                                     2.2949998751745648e-01
15                                     1.9107937974242784e-01
16                                    -1.8687411792041630e-01
17                                     2.6840675498975486e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 40
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4395366343904634e+00
1                                      1.3727110194353052e+00
2                                      9.6831005401349735e-01
3                                      1.2833766988079651e+00
4                                      9.6337241518393169e-01
5                                      1.2412910782199480e+00
6                                      1.1276134075608280e+00
7                                      1.4747136700679295e+00
8                                      9.6420640166680815e-01
9                                      1.3521204432487768e+00
10                                     9.6430714603990753e-01
11                                     9.6005425716591430e-01
12                                     1.1891315376501352e+00
13                                     9.1984550545070332e-01
14                                     5.4617196153101488e-01
15                                     8.7528258544310245e-01
16                                     8.7379888390231797e-01
17                                     3.0344604482477189e-01
18                                     9.1739291595207395e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133131150997215e+00
1                                      6.1900456877478707e+00
2                                      5.7944001860402610e+00
3                                      6.1890497683988377e+00
4                                      6.1246231493514092e+00
5                                      6.0939163164248917e+00
6                                      8.4096841695424551e-01
7                                      8.3692024846117685e-01
8                                      8.3980296173702573e-01
9                                      8.5566755683631790e-01
10                                     8.4116127856053879e-01
11                                     5.9874485673754947e+00
12                                     7.2049072173726865e+00
13                                     6.8123474386107441e-01
14                                     6.7368938447720006e-01
15                                     7.8584593047369355e-01
16                                     1.1148414741386166e+00
17                                     2.8832163996688443e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1331311509972153e-01
1                                     -1.9004568774787067e-01
2                                      2.0559981395973903e-01
3                                     -1.8904976839883769e-01
4                                     -1.2462314935140917e-01
5                                     -9.3916316424891733e-02
6                                      1.5903158304575449e-01
7                                      1.6307975153882315e-01
8                                      1.6019703826297427e-01
9                                      1.4433244316368210e-01
10                                     1.5883872143946121e-01
11                                     1.2551432624505310e-02
12                                    -2.0490721737268647e-01
13                                     3.1876525613892559e-01
14                                     3.2631061552279994e-01
15                                     2.1415406952630645e-01
16                                    -1.1484147413861656e-01
17                                     1.6783600331155668e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8800080145565650e+00
1                                      3.9788609405497999e+00
2                                      3.6239503863616127e+00
3                                      3.9337064011960230e+00
4                                      3.9148630585366755e+00
5                                      3.8844739551021075e+00
6                                      9.6286201758593681e-01
7                                      9.5979342711464966e-01
8                                      9.6751391560823130e-01
9                                      9.7601962771378858e-01
10                                     9.6318240782704589e-01
11                                     3.9211955861077019e+00
12                                     3.3598825011509792e+00
13                                     9.0426432994816053e-01
14                                     8.9733158962383552e-01
15                                     9.6139781926139567e-01
16                                     9.9809833506474410e-01
17                                     1.9114138128715368e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8800080145561049e+00
1                                      3.9788609405496667e+00
2                                      3.6239503863615576e+00
3                                      3.9337064011960816e+00
4                                      3.9148630585368558e+00
5                                      3.8844739551017993e+00
6                                      9.6286201758585821e-01
7                                      9.5979342711464610e-01
8                                      9.6751391560820577e-01
9                                      9.7601962771379314e-01
10                                     9.6318240782709141e-01
11                                     3.9211955861075438e+00
12                                     3.3598825011509987e+00
13                                     9.0426432994816452e-01
14                                     8.9733158962384008e-01
15                                     9.6139781926137269e-01
16                                     9.9809833506474277e-01
17                                     1.9114138128714515e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 40
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671080701688754e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 40
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671080701688754e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819819195051110e+01
   &eCorr [&Type "Double"]      -3.8538057223349380e+00
   &eXC [&Type "Double"]      -9.2673624917386050e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 40
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9232806000000007e-02
   &NPoints [&Type "Integer"] 1684
   &SurfaceArea [&Type "Double"]       6.3385861705200000e+02
$End
$SCF_Timings
   &GeometryIndex 40
   &TOTAL [&Type "Double"]       1.2236276999999999e+01
   &PREP [&Type "Double"]       2.1354310000000001e+00
   &FOCK [&Type "Double"]       9.2482509999999998e+00
   &DENS [&Type "Double"]       1.1373899999999892e-01
   &ETOT [&Type "Double"]       1.1267329999999998e+00
   &POP [&Type "Double"]       1.1371169999999999e+00
   &TRAFO [&Type "Double"]       4.8104999999999620e-02
   &DIIS [&Type "Double"]       5.0387999999999877e-02
   &SOSCF [&Type "Double"]       7.6739000000000024e-01
   &XC [&Type "Double"]       2.2922870000000000e+00
   &FOCKSTART [&Type "Double"]       2.8734999999999733e-02
   &SOLV [&Type "Double"]       8.1085500000000055e-01
   &SOLV_INIT [&Type "Double"]       1.0053200000000007e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       9.2580000000019869e-02
   &INT_DENS [&Type "Double"]       9.2981000000003089e-02
   &INT_DENSIO [&Type "Double"]       3.4990287029999995e+03
   &INT_FUNC [&Type "Double"]       8.3250000000028024e-03
   &INT_POT [&Type "Double"]       8.5154999999975001e-02
   &INT_POTIO [&Type "Double"]       4.3150000000147237e-03
   &INT_SUM [&Type "Double"]       2.0610000000025330e-03
   &SPLITRIJ [&Type "Double"]       6.1182899999999929e-01
   &COSX [&Type "Double"]       5.6798339999999987e+00
$End
$VdW_Correction
   &GeometryIndex 40
   &vdW [&Type "Double"]      -3.5146852182203168e-02
$End
$Single_Point_Data
   &GeometryIndex 40
   &FinalEnergy [&Type "Double"]      -1.9671432170210576e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 40
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.9300396156201128e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -5.8378932844588456e-06
1                                      4.7661424133036516e-06
2                                     -1.0518553332832919e-05
3                                     -3.2258493114727940e-05
4                                     -3.3479892486953233e-06
5                                     -5.3149497836560091e-05
6                                      1.5076737102808120e-04
7                                      5.1776292690807416e-05
8                                     -1.0145902866775418e-04
9                                     -1.3426020705399394e-05
10                                    -6.4272075675823122e-05
11                                     3.0849633278472633e-05
12                                     5.8323294333434325e-05
13                                     1.2962870104749904e-05
14                                     2.7083203194772082e-05
15                                    -1.6137180258476817e-06
16                                     1.5287133805028883e-05
17                                    -1.4795596981195621e-05
18                                     6.0826807862673395e-06
19                                    -1.6850771271962017e-05
20                                    -6.8641849038794331e-06
21                                     7.5566067761941296e-06
22                                    -1.1065881554735667e-05
23                                    -1.6447871130813982e-06
24                                    -1.5905581032344069e-06
25                                    -1.0189998850606413e-05
26                                    -8.8227614812614469e-06
27                                    -2.0674076970371875e-06
28                                     6.3725147735457159e-06
29                                     1.0822230257597452e-05
30                                     4.0904353129615806e-06
31                                     6.6539307549859611e-06
32                                     9.9631246792267539e-06
33                                     4.0388104606298186e-04
34                                    -8.2501581134888750e-04
35                                    -1.7526872717673891e-03
36                                     2.1150721773932564e-04
37                                    -1.0943700046819708e-04
38                                    -2.0342086478703991e-04
39                                     8.0238116631408687e-05
40                                    -2.0963032142433621e-05
41                                     8.3998112197992058e-06
42                                     6.4364332747395334e-05
43                                     1.1027846874127047e-05
44                                    -1.4475766813224991e-05
45                                     3.5752491273236656e-05
46                                    -2.3127525634468742e-05
47                                    -9.8843666030583863e-05
48                                    -5.0126971890786004e-04
49                                     1.1204685804307979e-03
50                                     2.9922584841047695e-03
51                                    -4.6449984485426744e-04
52                                    -1.4504536401484068e-04
53                                    -8.1269471255928489e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 41
   &NAtoms [&Type "Integer"] 18
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   &NGhostAtoms [&Type "Integer"] 0
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              C     -5.609377854711    3.419802812667    2.997437377658
              C     -3.539888979568    5.003761817229    2.793719774323
              C     -1.337954956585    4.510212818986    4.195943708375
              C     -1.248051939351    2.394362338460    5.801492033428
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              H     -7.120819721506    0.089740381549    4.755129308850
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              H      0.428491799889    1.963906372957    6.890151266356
              H     -3.261862252686   -0.796453114371    7.236564496975
              C      0.725086100499    6.249513468747    3.894849075700
              N      2.918741114515    6.195184452898    5.227250546642
              H      3.164081700589    4.937601949250    6.652062747090
              H      3.910983335621    7.824948117040    5.414137499084
              H      0.378696346252    7.985679134451    2.865974231204
              H      2.961237968897    4.015027360284   -0.958405853455
              Cu     3.591058859038    4.732576511681    1.706502895316
$End
$SCF_Energy
   &GeometryIndex 41
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671080766219375e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 41
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671080766219375e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819854010983391e+01
   &eCorr [&Type "Double"]      -3.8538008398680930e+00
   &eXC [&Type "Double"]      -9.2673654850851477e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 41
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9244260000000001e-02
   &NPoints [&Type "Integer"] 1682
   &SurfaceArea [&Type "Double"]       6.3386827632799998e+02
$End
$SCF_Timings
   &GeometryIndex 41
   &TOTAL [&Type "Double"]       8.4043260000000011e+00
   &PREP [&Type "Double"]       1.1766690000000000e+00
   &FOCK [&Type "Double"]       6.4010030000000002e+00
   &DENS [&Type "Double"]       4.9947000000001296e-02
   &ETOT [&Type "Double"]       3.3593999999997681e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.2735999999999663e-02
   &DIIS [&Type "Double"]       5.2532000000000245e-02
   &SOSCF [&Type "Double"]       1.7431300000000016e-01
   &XC [&Type "Double"]       2.0191949999999999e+00
   &FOCKSTART [&Type "Double"]       2.5946199999999942e-01
   &SOLV [&Type "Double"]       4.2907000000000073e-01
   &SOLV_INIT [&Type "Double"]       1.0351000000000010e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       4.9634999999997209e-02
   &INT_DENS [&Type "Double"]       5.3887999999999270e-02
   &INT_DENSIO [&Type "Double"]       1.0819102119999998e+03
   &INT_FUNC [&Type "Double"]       4.5240000000053016e-03
   &INT_POT [&Type "Double"]       5.4030999999993945e-02
   &INT_POTIO [&Type "Double"]       2.0780000000071297e-03
   &INT_SUM [&Type "Double"]       1.6887900000000045e-01
   &SPLITRIJ [&Type "Double"]       3.0063300000000015e-01
   &COSX [&Type "Double"]       3.7580770000000010e+00
$End
$VdW_Correction
   &GeometryIndex 41
   &vdW [&Type "Double"]      -3.5145527107776249e-02
$End
$Single_Point_Data
   &GeometryIndex 41
   &FinalEnergy [&Type "Double"]      -1.9671432221490452e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 41
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.7817455508916673e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.0508135755621941e-06
1                                     -9.9563353582961401e-06
2                                     -1.1916570273704302e-05
3                                     -2.7553605157750773e-05
4                                      4.7187866237459496e-06
5                                     -1.5706601038262415e-05
6                                      1.1685047003797490e-04
7                                      1.3963692515426204e-05
8                                     -6.6742366922474736e-05
9                                     -1.7508611348191643e-05
10                                    -3.5682429754202861e-05
11                                     2.9134888395268587e-05
12                                     3.2579250178247260e-05
13                                     7.1939153691770062e-06
14                                     1.3589560185662825e-05
15                                     2.1913908887083032e-06
16                                     5.8004016667551463e-06
17                                    -9.4110503756921857e-06
18                                     4.3977493604495117e-06
19                                    -1.8718297000494957e-05
20                                    -8.7870262988622399e-06
21                                     5.8887883917496252e-06
22                                    -9.8405168133533711e-06
23                                     2.3166039348011213e-06
24                                     1.0827553809351713e-06
25                                    -1.0866372113482118e-05
26                                    -9.2870987738311224e-06
27                                    -1.1152864384691676e-06
28                                     1.7294160834414581e-05
29                                     6.7303216697430185e-06
30                                     1.6338406270994167e-06
31                                     4.8709957656639885e-06
32                                     8.0299797818494847e-06
33                                     6.2317605042224019e-04
34                                    -8.1265493275674023e-04
35                                    -1.7611986144853427e-03
36                                     1.0506887234320678e-04
37                                    -9.8470993028831552e-05
38                                    -2.3640211445472985e-04
39                                     3.8232280016476338e-05
40                                    -2.1555271442328012e-06
41                                    -1.8412042922490472e-05
42                                     1.6732701298236756e-05
43                                    -2.6672030727349042e-06
44                                    -2.1304281349760748e-05
45                                     4.3769308551864120e-05
46                                    -1.7837369615346019e-05
47                                    -4.8162789936167778e-05
48                                    -5.3855279147528795e-04
49                                     1.0748217467677454e-03
50                                     2.8219271135674464e-03
51                                    -4.0892416774371450e-04
52                                    -1.0981395708515839e-04
53                                    -6.7439794204928632e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 42
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.608894748258    3.419253785346    2.997529664790
              C     -3.538478066287    5.001920124443    2.792251279633
              C     -1.336886489986    4.508680011924    4.194679843251
              C     -1.247852202481    2.394024591458    5.801406806758
              C     -3.326674797580    0.827977424006    5.998372523499
              C     -5.504838371199    1.332729980136    4.596978017464
              H     -7.300898502867    3.804714886911    1.917932104710
              H     -7.122130860626    0.091406814953    4.758030314662
              H     -3.594818300135    6.625602314610    1.549171418603
              H      0.428648592298    1.963333305565    6.890088855464
              H     -3.263094011495   -0.794746016054    7.239443195670
              C      0.727707250693    6.247472669673    3.892575642353
              N      2.918200142702    6.194125310525    5.228731398851
              H      3.160001379024    4.936165071206    6.653724859346
              H      3.907775484104    7.825071635397    5.419018584551
              H      0.380075209712    7.985406020728    2.867103711785
              H      2.959240972109    4.021244524939   -0.966596281624
              Cu     3.594811281833    4.734440142248    1.704546698556
$End
$SCF_Energy
   &GeometryIndex 42
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671080819315855e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 42
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671080819315855e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819560583879735e+01
   &eCorr [&Type "Double"]      -3.8537511777458584e+00
   &eXC [&Type "Double"]      -9.2673311761625598e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 42
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9277304999999996e-02
   &NPoints [&Type "Integer"] 1682
   &SurfaceArea [&Type "Double"]       6.3393638504600005e+02
$End
$SCF_Timings
   &GeometryIndex 42
   &TOTAL [&Type "Double"]       1.1648802999999999e+01
   &PREP [&Type "Double"]       1.3219240000000001e+00
   &FOCK [&Type "Double"]       1.0331992000000003e+01
   &DENS [&Type "Double"]       8.6285000000001943e-02
   &ETOT [&Type "Double"]       4.5486999999998279e-02
   &TRAFO [&Type "Double"]       4.0464000000000055e-02
   &DIIS [&Type "Double"]       5.3691000000000155e-02
   &SOSCF [&Type "Double"]       2.4061899999999969e-01
   &XC [&Type "Double"]       4.1169089999999979e+00
   &FOCKSTART [&Type "Double"]       6.6194000000000308e-02
   &SOLV [&Type "Double"]       7.9659499999999994e-01
   &SOLV_INIT [&Type "Double"]       9.8098000000000241e-02
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.6787999999985637e-02
   &INT_DENS [&Type "Double"]       7.1055999999996899e-02
   &INT_DENSIO [&Type "Double"]       2.3329030610000000e+03
   &INT_FUNC [&Type "Double"]       6.0040000000056715e-03
   &INT_POT [&Type "Double"]       6.7591000000028156e-02
   &INT_POTIO [&Type "Double"]       2.8310000000013602e-03
   &INT_SUM [&Type "Double"]       8.7743000000000571e-02
   &SPLITRIJ [&Type "Double"]       4.4085399999999808e-01
   &COSX [&Type "Double"]       4.5147129999999995e+00
$End
$VdW_Correction
   &GeometryIndex 42
   &vdW [&Type "Double"]      -3.5140370632431708e-02
$End
$Single_Point_Data
   &GeometryIndex 42
   &FinalEnergy [&Type "Double"]      -1.9671432223022180e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 42
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.3352936316063198e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      8.6130557208010002e-06
1                                     -2.7894085270742616e-05
2                                      5.5176130314284444e-06
3                                      2.2503582981462040e-05
4                                     -2.4519958096600497e-05
5                                      2.5858783301044560e-05
6                                     -8.8394002130721321e-05
7                                     -5.3866226339396873e-05
8                                      8.9841896727325759e-05
9                                     -6.4980363626130798e-06
10                                     3.7646301300843553e-05
11                                    -1.5953765691214508e-05
12                                    -4.3154130710461417e-05
13                                    -2.0849885355153966e-06
14                                    -1.6964761461254032e-05
15                                     4.9644753278880408e-06
16                                    -2.0889422163527561e-05
17                                     1.2444856591384566e-05
18                                    -4.4731824274936395e-07
19                                    -1.9528146114710548e-05
20                                    -1.1018687991673487e-05
21                                     7.5540509229126448e-06
22                                    -8.6066497646517025e-06
23                                     1.4209252631991477e-06
24                                     4.0534355824609525e-06
25                                    -9.1413200093884536e-06
26                                    -9.1329694753793089e-06
27                                     8.3552495303412111e-06
28                                     2.8983495222025338e-05
29                                     5.5334901630804288e-06
30                                    -3.0414496204512850e-06
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32                                     1.0331862481051862e-05
33                                     1.1977982799705889e-03
34                                    -8.2335636782526951e-04
35                                    -1.8582451044799576e-03
36                                    -1.1387737683694665e-04
37                                    -6.0838481927152877e-05
38                                    -2.5745991861393273e-04
39                                    -6.8305234199794978e-05
40                                     4.1837928723612283e-06
41                                    -2.0426625324213401e-05
42                                    -6.8024685874924453e-05
43                                     3.5248717178373802e-05
44                                    -1.5691942970494707e-05
45                                     9.5352380263380020e-06
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51                                    -1.5336981821371075e-04
52                                     4.0312881610937956e-05
53                                    -5.3020297784870307e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 43
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -1.336754981195    4.508681004385    4.194878447010
              C     -1.247803467554    2.394018386462    5.801612818663
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              C     -5.504674518388    1.332772733560    4.596767089555
              H     -7.300460165103    3.804698199904    1.917436875838
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              H     -3.263107052113   -0.794752047372    7.239418624945
              C      0.727819131626    6.247374465620    3.892874281225
              N      2.918471099878    6.194436211461    5.229362727547
              H      3.160378304196    4.936786539239    6.654622947596
              H      3.908141549697    7.825349921287    5.419400958028
              H      0.379877376898    7.984976273614    2.866915202340
              H      2.956634364756    4.021066312862   -0.967508507903
              Cu     3.594490145214    4.734140985532    1.704495949575
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 43
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1324496414517515e-01
1                                     -1.9056098561108037e-01
2                                      2.0462486934337676e-01
3                                     -1.8884090878597082e-01
4                                     -1.2490985550265599e-01
5                                     -9.4041660696848162e-02
6                                      1.5898527613751101e-01
7                                      1.6302309131295245e-01
8                                      1.6012492548013157e-01
9                                      1.4420807282056813e-01
10                                     1.5877966604826454e-01
11                                     1.4205451723944051e-02
12                                    -2.0600800122512197e-01
13                                     3.1857292601214238e-01
14                                     3.2620886481711397e-01
15                                     2.1390235889808862e-01
16                                    -1.1769859093718438e-01
17                                     1.7266946430940422e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 43
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1110179757832039e-01
1                                     -5.1637508934121001e-02
2                                     -1.3857651163180940e-01
3                                     -6.2751802466444850e-02
4                                     -1.0939389607205552e-01
5                                     -8.0950828085333271e-02
6                                      1.5890485418653832e-01
7                                      1.5931096529217847e-01
8                                      1.6519235273957267e-01
9                                      1.5976440423532479e-01
10                                     1.5877225476291890e-01
11                                    -1.2530284372735867e-01
12                                     1.5461391214549991e-01
13                                     2.1964352389455100e-01
14                                     2.2945883753227347e-01
15                                     1.9101662469302116e-01
16                                    -1.8620576531181476e-01
17                                     2.6924322432475023e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 43
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   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4394714921863838e+00
1                                      1.3726640816697526e+00
2                                      9.6831794631934542e-01
3                                      1.2838275653556470e+00
4                                      9.6345080137630212e-01
5                                      1.2416856516150214e+00
6                                      1.1271311877892680e+00
7                                      1.4743009530338136e+00
8                                      9.6427065961350511e-01
9                                      1.3524697761165552e+00
10                                     9.6434058057935879e-01
11                                     9.6007927887471589e-01
12                                     1.1891520707889116e+00
13                                     9.2011238565143205e-01
14                                     5.4529904804440854e-01
15                                     8.7542261812768818e-01
16                                     8.7385270569979001e-01
17                                     3.0364114776847817e-01
18                                     9.1618215571697381e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132449641451707e+00
1                                      6.1905609856110821e+00
2                                      5.7953751306566179e+00
3                                      6.1888409087859699e+00
4                                      6.1249098555026560e+00
5                                      6.0940416606968482e+00
6                                      8.4101472386248921e-01
7                                      8.3697690868704799e-01
8                                      8.3987507451986831e-01
9                                      8.5579192717943231e-01
10                                     8.4122033395173523e-01
11                                     5.9857945482760604e+00
12                                     7.2060080012251193e+00
13                                     6.8142707398785762e-01
14                                     6.7379113518288669e-01
15                                     7.8609764110191138e-01
16                                     1.1176985909371848e+00
17                                     2.8827330535690578e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1324496414517071e-01
1                                     -1.9056098561108215e-01
2                                      2.0462486934338209e-01
3                                     -1.8884090878596993e-01
4                                     -1.2490985550265599e-01
5                                     -9.4041660696848162e-02
6                                      1.5898527613751079e-01
7                                      1.6302309131295201e-01
8                                      1.6012492548013169e-01
9                                      1.4420807282056769e-01
10                                     1.5877966604826477e-01
11                                     1.4205451723939611e-02
12                                    -2.0600800122511931e-01
13                                     3.1857292601214238e-01
14                                     3.2620886481711331e-01
15                                     2.1390235889808862e-01
16                                    -1.1769859093718482e-01
17                                     1.7266946430942198e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8798607094467465e+00
1                                      3.9794660990419146e+00
2                                      3.6247514544555868e+00
3                                      3.9333235212682816e+00
4                                      3.9149840749446367e+00
5                                      3.8845556175533122e+00
6                                      9.6286381040613289e-01
7                                      9.5981759861618221e-01
8                                      9.6753618758158955e-01
9                                      9.7604235099712433e-01
10                                     9.6320048101008515e-01
11                                     3.9204753140670547e+00
12                                     3.3598970295127586e+00
13                                     9.0450546656180220e-01
14                                     8.9748652441476806e-01
15                                     9.6129110212749036e-01
16                                     9.9753371835687776e-01
17                                     1.9096684468958571e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8798607094466337e+00
1                                      3.9794660990419528e+00
2                                      3.6247514544557555e+00
3                                      3.9333235212685711e+00
4                                      3.9149840749447833e+00
5                                      3.8845556175534321e+00
6                                      9.6286381040610880e-01
7                                      9.5981759861622185e-01
8                                      9.6753618758160775e-01
9                                      9.7604235099718872e-01
10                                     9.6320048101013067e-01
11                                     3.9204753140671675e+00
12                                     3.3598970295128208e+00
13                                     9.0450546656181841e-01
14                                     8.9748652441476851e-01
15                                     9.6129110212752633e-01
16                                     9.9753371835690174e-01
17                                     1.9096684468959282e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 43
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671080403323342e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 43
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671080403323342e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819550216337788e+01
   &eCorr [&Type "Double"]      -3.8537378170595287e+00
   &eXC [&Type "Double"]      -9.2673288033397313e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 43
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9276386999999994e-02
   &NPoints [&Type "Integer"] 1682
   &SurfaceArea [&Type "Double"]       6.3397032544599995e+02
$End
$SCF_Timings
   &GeometryIndex 43
   &TOTAL [&Type "Double"]       6.7286859999999997e+00
   &PREP [&Type "Double"]       1.4156450000000000e+00
   &FOCK [&Type "Double"]       4.6582440000000007e+00
   &DENS [&Type "Double"]       4.4389999999999041e-02
   &ETOT [&Type "Double"]       2.5964999999999794e-02
   &POP [&Type "Double"]       1.5221999999999980e-01
   &TRAFO [&Type "Double"]       4.2210999999999999e-02
   &DIIS [&Type "Double"]       5.6015999999999622e-02
   &SOSCF [&Type "Double"]       1.2667700000000037e-01
   &XC [&Type "Double"]       9.5055999999999896e-01
   &FOCKSTART [&Type "Double"]       1.8739999999999979e-02
   &SOLV [&Type "Double"]       4.3429100000000131e-01
   &SOLV_INIT [&Type "Double"]       1.0746900000000004e-01
   &INT_BF [&Type "Double"]       3.8657000000002384e-02
   &INT_DENS [&Type "Double"]       4.1838999999998627e-02
   &INT_DENSIO [&Type "Double"]       7.3919740300000001e+02
   &INT_FUNC [&Type "Double"]       3.6590000000069622e-03
   &INT_POT [&Type "Double"]       4.5844999999993696e-02
   &INT_POTIO [&Type "Double"]       1.4429999999969745e-03
   &INT_SUM [&Type "Double"]       7.8331999999998736e-02
   &SPLITRIJ [&Type "Double"]       2.5836299999999968e-01
   &COSX [&Type "Double"]       3.2583590000000004e+00
$End
$VdW_Correction
   &GeometryIndex 43
   &vdW [&Type "Double"]      -3.5140676261087633e-02
$End
$Single_Point_Data
   &GeometryIndex 43
   &FinalEnergy [&Type "Double"]      -1.9671431810085953e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 43
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.9003909607380889e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6261199172629610e+01
1                                      3.4263421323981778e+00
2                                     -5.1431872158193350e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5255390108342070e+01
1                                     -2.0507255442263137e+00
2                                      7.4901628981975392e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.0058090642875399e+00
1                                      1.3756165881718641e+00
2                                      2.3469756823782042e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 44
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.605408710296    3.417967067512    2.993552510885
              C     -3.534545100590    5.000027876079    2.788359381224
              C     -1.334087968475    4.507557671067    4.192862592036
              C     -1.246577239645    2.394316084523    5.801547171285
              C     -3.325830780741    0.828869159879    5.998385563285
              C     -5.502895660549    1.332839094674    4.594952680530
              H     -7.296537610563    3.802798525370    1.912372047150
              H     -7.120560124621    0.091986569347    4.755942944058
              H     -3.589653765661    6.622565197725    1.543727733792
              H      0.429054864733    1.964082223844    6.891734934595
              H     -3.263408208082   -0.792796053362    7.240889608364
              C      0.730957385720    6.245672964671    3.890751329923
              N      2.921985710860    6.193691835049    5.230573475548
              H      3.163780251529    4.937446974421    6.657092423627
              H      3.912456651342    7.824229226880    5.419672527756
              H      0.384389533832    7.982588257984    2.863163601952
              H      2.920009126410    4.032337360954   -0.948690923445
              Cu     3.588765606357    4.732642561399    1.708099035755
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 44
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1330473509509531e-01
1                                     -1.9131309498121318e-01
2                                      2.0685278944259267e-01
3                                     -1.8938491605937458e-01
4                                     -1.2491484579645729e-01
5                                     -9.4553701462379180e-02
6                                      1.5884889560613935e-01
7                                      1.6285218736283935e-01
8                                      1.5993395348334571e-01
9                                      1.4405385555492534e-01
10                                     1.5863477083239197e-01
11                                     1.2859996755644865e-02
12                                    -2.0808857157669003e-01
13                                     3.1827930106206592e-01
14                                     3.2582961212520534e-01
15                                     2.1311123258922660e-01
16                                    -1.1983318771808027e-01
17                                     1.8013645787533861e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 44
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1130526287670861e-01
1                                     -5.1945432105115152e-02
2                                     -1.3869015285354447e-01
3                                     -6.3068745055929298e-02
4                                     -1.0963634085816221e-01
5                                     -8.1423749297099057e-02
6                                      1.5884638186511801e-01
7                                      1.5922865213632376e-01
8                                      1.6512865612805561e-01
9                                      1.5970885035476612e-01
10                                     1.5871003244903770e-01
11                                    -1.2658594992951588e-01
12                                     1.5335936505397463e-01
13                                     2.1941060349423358e-01
14                                     2.2918812697495605e-01
15                                     1.9094391698452073e-01
16                                    -1.8529242244892807e-01
17                                     2.7342346998441514e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 44
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4394441281428343e+00
1                                      1.3726194319235714e+00
2                                      9.6840465987506630e-01
3                                      1.2844606366157703e+00
4                                      9.6355360274778934e-01
5                                      1.2423381389229298e+00
6                                      1.1245804483234751e+00
7                                      1.4739308173634411e+00
8                                      9.6435971710324819e-01
9                                      1.3527590597461605e+00
10                                     9.6441820217425600e-01
11                                     9.6017794031650006e-01
12                                     1.1874869777552066e+00
13                                     9.2042693037430867e-01
14                                     5.5094814006220649e-01
15                                     8.7561038235685262e-01
16                                     8.7413852132739311e-01
17                                     3.0419534785008961e-01
18                                     9.1469949044855881e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133047350950882e+00
1                                      6.1913130949812114e+00
2                                      5.7931472105574153e+00
3                                      6.1893849160593764e+00
4                                      6.1249148457964555e+00
5                                      6.0945537014623810e+00
6                                      8.4115110439386109e-01
7                                      8.3714781263716054e-01
8                                      8.4006604651665484e-01
9                                      8.5594614444507466e-01
10                                     8.4136522916760770e-01
11                                     5.9871400032443569e+00
12                                     7.2080885715766900e+00
13                                     6.8172069893793452e-01
14                                     6.7417038787479444e-01
15                                     7.8688876741077363e-01
16                                     1.1198331877180803e+00
17                                     2.8819863542124676e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1330473509508820e-01
1                                     -1.9131309498121141e-01
2                                      2.0685278944258467e-01
3                                     -1.8938491605937635e-01
4                                     -1.2491484579645551e-01
5                                     -9.4553701462380957e-02
6                                      1.5884889560613891e-01
7                                      1.6285218736283946e-01
8                                      1.5993395348334516e-01
9                                      1.4405385555492534e-01
10                                     1.5863477083239230e-01
11                                     1.2859996755643088e-02
12                                    -2.0808857157669003e-01
13                                     3.1827930106206548e-01
14                                     3.2582961212520556e-01
15                                     2.1311123258922637e-01
16                                    -1.1983318771808027e-01
17                                     1.8013645787532440e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8797482640533341e+00
1                                      3.9806080228699070e+00
2                                      3.6199497042728481e+00
3                                      3.9339438278067949e+00
4                                      3.9147707025083811e+00
5                                      3.8845547949309509e+00
6                                      9.6288355492605915e-01
7                                      9.5985416651452549e-01
8                                      9.6758804743055171e-01
9                                      9.7608853474721546e-01
10                                     9.6322516134906988e-01
11                                     3.9230629277407321e+00
12                                     3.3589610762247091e+00
13                                     9.0483392908048921e-01
14                                     8.9788372442715925e-01
15                                     9.6225318747612021e-01
16                                     9.9810331783341533e-01
17                                     1.9140997833718885e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8797482640532488e+00
1                                      3.9806080228696423e+00
2                                      3.6199497042725248e+00
3                                      3.9339438278066847e+00
4                                      3.9147707025084477e+00
5                                      3.8845547949311978e+00
6                                      9.6288355492600186e-01
7                                      9.5985416651457200e-01
8                                      9.6758804743050564e-01
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$SCF_Timings
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$Single_Point_Data
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13                                     1.4095003293633480e-05
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                                                         0

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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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38                                    -2.4329161969777375e-04
39                                    -6.9126184864296372e-05
40                                     5.2072848348049862e-06
41                                    -1.6779564461643953e-05
42                                    -6.7790706559073320e-05
43                                     3.3059340966649415e-05
44                                    -1.1190214988672623e-05
45                                    -1.2083453126440110e-06
46                                     3.9548049732661980e-05
47                                     7.1145527504253464e-05
48                                    -8.0287414157154049e-04
49                                     9.5315526616813453e-04
50                                     2.2313638253939885e-03
51                                    -1.5915395180695984e-04
52                                     5.3308837376806091e-05
53                                    -2.0470750265494018e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 47
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.604489660568    3.417385956156    2.993431504537
              C     -3.532751642175    4.998271515540    2.787025420994
              C     -1.332795672207    4.506087751664    4.191896799885
              C     -1.246397374697    2.394275258634    5.801976891782
              C     -3.326537014035    0.829747949015    6.000144279468
              C     -5.503255009970    1.333378418093    4.596395308440
              H     -7.295332261492    3.802305746495    1.911805464533
              H     -7.121483183693    0.093364961408    4.758164131014
              H     -3.587045771030    6.619644376542    1.540819638989
              H      0.428896158348    1.963871278286    6.892656948872
              H     -3.264681584707   -0.790877017449    7.244061046218
              C      0.734416225287    6.243076740986    3.888125831417
              N      2.921609405885    6.192640836653    5.232759619219
              H      3.158881766527    4.936439575610    6.659886183885
              H      3.908947298642    7.824497101027    5.425593796680
              H      0.386074760615    7.981797460022    2.864236547295
              H      2.914699668173    4.038989016418   -0.959488377292
              Cu     3.593137852656    4.733925672912    1.705497602387
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 47
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1329228542947245e-01
1                                     -1.9175970017872501e-01
2                                      2.0566698587803334e-01
3                                     -1.8912804211465861e-01
4                                     -1.2525089951191415e-01
5                                     -9.4659425465438041e-02
6                                      1.5880781404562860e-01
7                                      1.6281044747659357e-01
8                                      1.5985331026231830e-01
9                                      1.4394069841401358e-01
10                                     1.5859607331066194e-01
11                                     1.4701336426510281e-02
12                                    -2.0909228305253436e-01
13                                     3.1806586913667978e-01
14                                     3.2570800796197963e-01
15                                     2.1283494288876192e-01
16                                    -1.2255768252487620e-01
17                                     1.8475483247652846e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 47
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1134149396524684e-01
1                                     -5.2178817089635565e-02
2                                     -1.3865060741620283e-01
3                                     -6.3286489463975748e-02
4                                     -1.0970335848106405e-01
5                                     -8.1640068249828168e-02
6                                      1.5882459857789333e-01
7                                      1.5920896741327140e-01
8                                      1.6510760756308873e-01
9                                      1.5965542119754417e-01
10                                     1.5868727181948683e-01
11                                    -1.2723005856928360e-01
12                                     1.5362461573190789e-01
13                                     2.1929546797765198e-01
14                                     2.2912199028236502e-01
15                                     1.9086908028565919e-01
16                                    -1.8460704019539564e-01
17                                     2.7424291258184752e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 47
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4393460358501613e+00
1                                      1.3726127537652273e+00
2                                      9.6842476809786449e-01
3                                      1.2849138712278514e+00
4                                      9.6363241995410176e-01
5                                      1.2426992637997138e+00
6                                      1.1241835190026044e+00
7                                      1.4735710796457300e+00
8                                      9.6439916336440246e-01
9                                      1.3531662685445323e+00
10                                     9.6441767354740837e-01
11                                     9.6017165685346173e-01
12                                     1.1875079496138492e+00
13                                     9.2074587644920847e-01
14                                     5.4983343703963206e-01
15                                     8.7576264384454428e-01
16                                     8.7419639783166458e-01
17                                     3.0441446120145799e-01
18                                     9.1347546060388995e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132922854294680e+00
1                                      6.1917597001787179e+00
2                                      5.7943330141219684e+00
3                                      6.1891280421146568e+00
4                                      6.1252508995119115e+00
5                                      6.0946594254654425e+00
6                                      8.4119218595437184e-01
7                                      8.3718955252340654e-01
8                                      8.4014668973768147e-01
9                                      8.5605930158598587e-01
10                                     8.4140392668933772e-01
11                                     5.9852986635734879e+00
12                                     7.2090922830525352e+00
13                                     6.8193413086332011e-01
14                                     6.7429199203802037e-01
15                                     7.8716505711123763e-01
16                                     1.1225576825248762e+00
17                                     2.8815245167523493e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1329228542946801e-01
1                                     -1.9175970017871791e-01
2                                      2.0566698587803156e-01
3                                     -1.8912804211465684e-01
4                                     -1.2525089951191148e-01
5                                     -9.4659425465442482e-02
6                                      1.5880781404562816e-01
7                                      1.6281044747659346e-01
8                                      1.5985331026231853e-01
9                                      1.4394069841401413e-01
10                                     1.5859607331066228e-01
11                                     1.4701336426512057e-02
12                                    -2.0909228305253524e-01
13                                     3.1806586913667989e-01
14                                     3.2570800796197963e-01
15                                     2.1283494288876237e-01
16                                    -1.2255768252487620e-01
17                                     1.8475483247650715e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8796599104401128e+00
1                                      3.9810846249176723e+00
2                                      3.6210800776642493e+00
3                                      3.9334468285348034e+00
4                                      3.9150145211438199e+00
5                                      3.8846680282851231e+00
6                                      9.6288557194489344e-01
7                                      9.5987279534969061e-01
8                                      9.6761028143896866e-01
9                                      9.7611944486157276e-01
10                                     9.6324009741936212e-01
11                                     3.9221257515375658e+00
12                                     3.3590571032940524e+00
13                                     9.0508491087894738e-01
14                                     8.9804605084799760e-01
15                                     9.6213480756341252e-01
16                                     9.9751966104231427e-01
17                                     1.9122320131041732e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8796599104401768e+00
1                                      3.9810846249175578e+00
2                                      3.6210800776640317e+00
3                                      3.9334468285348487e+00
4                                      3.9150145211438669e+00
5                                      3.8846680282851906e+00
6                                      9.6288557194492019e-01
7                                      9.5987279534968106e-01
8                                      9.6761028143897510e-01
9                                      9.7611944486157354e-01
10                                     9.6324009741938532e-01
11                                     3.9221257515375125e+00
12                                     3.3590571032940311e+00
13                                     9.0508491087896581e-01
14                                     8.9804605084800682e-01
15                                     9.6213480756341263e-01
16                                     9.9751966104235446e-01
17                                     1.9122320131040738e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 47
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671080032548341e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 47
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671080032548341e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8819775332299471e+01
   &eCorr [&Type "Double"]      -3.8538275259265538e+00
   &eXC [&Type "Double"]      -9.2673602858226019e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 47
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9181206999999993e-02
   &NPoints [&Type "Integer"] 1679
   &SurfaceArea [&Type "Double"]       6.3377491277000001e+02
$End
$SCF_Timings
   &GeometryIndex 47
   &TOTAL [&Type "Double"]       6.6179799999999993e+00
   &PREP [&Type "Double"]       1.5670040000000001e+00
   &FOCK [&Type "Double"]       5.2608039999999985e+00
   &DENS [&Type "Double"]       4.9815000000000609e-02
   &ETOT [&Type "Double"]       3.3846000000000931e-02
   &POP [&Type "Double"]       1.5333900000000078e-01
   &TRAFO [&Type "Double"]       4.1089999999998739e-02
   &DIIS [&Type "Double"]       5.5269000000000013e-02
   &SOSCF [&Type "Double"]       1.7962400000000001e-01
   &XC [&Type "Double"]       1.1107190000000000e+00
   &FOCKSTART [&Type "Double"]       2.2772000000000236e-02
   &SOLV [&Type "Double"]       4.4957300000000044e-01
   &SOLV_INIT [&Type "Double"]       1.2514399999999992e-01
   &INT_BF [&Type "Double"]       5.0799000000005812e-02
   &INT_DENS [&Type "Double"]       5.4706999999996953e-02
   &INT_DENSIO [&Type "Double"]       1.0455926999999999e+03
   &INT_FUNC [&Type "Double"]       4.3639999999949275e-03
   &INT_POT [&Type "Double"]       5.4606999999992301e-02
   &INT_POTIO [&Type "Double"]       2.0820000000054684e-03
   &INT_SUM [&Type "Double"]       7.5299999999955958e-04
   &SPLITRIJ [&Type "Double"]       3.0840299999999976e-01
   &COSX [&Type "Double"]       3.9984099999999989e+00
$End
$VdW_Correction
   &GeometryIndex 47
   &vdW [&Type "Double"]      -3.5159955456144615e-02
$End
$Single_Point_Data
   &GeometryIndex 47
   &FinalEnergy [&Type "Double"]      -1.9671431632102901e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 47
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8920468306901177e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6313997329678710e+01
1                                      3.4099602527810706e+00
2                                     -5.1701275389508359e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5266078533616072e+01
1                                     -2.0428164387815952e+00
2                                      7.4932114503940612e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.0479187960626373e+00
1                                      1.3671438139994754e+00
2                                      2.3230839114432253e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 48
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.601352199045    3.416088301038    2.989768092884
              C     -3.529177017872    4.996387674136    2.783259999257
              C     -1.330158457145    4.504959638293    4.189864316604
              C     -1.245189049586    2.394569013796    5.801886208254
              C     -3.325757047514    0.830621571438    6.000134985301
              C     -5.501507961085    1.333449182906    4.594598608018
              H     -7.291461910089    3.800410877110    1.906783837595
              H     -7.120081163357    0.093897595939    4.756456383126
              H     -3.582399019853    6.616705716409    1.535635138091
              H      0.429334738030    1.964808530956    6.894002537528
              H     -3.264993196386   -0.788918888574    7.245518971015
              C      0.737526530336    6.241363563946    3.885967358793
              N      2.925130867737    6.191883753432    5.233912517749
              H      3.162305519296    4.937086994391    6.662291613828
              H      3.913267217084    7.823369149047    5.425796957237
              H      0.390545339673    7.979399490746    2.860452408386
              H      2.878368991456    4.050332504792   -0.940382453631
              Cu     3.587491779881    4.732407928213    1.709041158289
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 48
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1321110530059642e-01
1                                     -1.9261410636204612e-01
2                                      2.0812838954590784e-01
3                                     -1.8982779281207929e-01
4                                     -1.2509361890178372e-01
5                                     -9.5257956742737626e-02
6                                      1.5867375198140321e-01
7                                      1.6262223446531632e-01
8                                      1.5966111069128375e-01
9                                      1.4377976836332773e-01
10                                     1.5845741274273695e-01
11                                     1.3274604827541836e-02
12                                    -2.1133237736375055e-01
13                                     3.1780224016662983e-01
14                                     3.2535555201388289e-01
15                                     2.1203795073514864e-01
16                                    -1.2472980794369359e-01
17                                     1.9227374989364066e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 48
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1153469555050499e-01
1                                     -5.2469613915846480e-02
2                                     -1.3874328597922947e-01
3                                     -6.3597145951632683e-02
4                                     -1.0992758386043011e-01
5                                     -8.2092337067359189e-02
6                                      1.5876278360445883e-01
7                                      1.5912315689499301e-01
8                                      1.6504169218166020e-01
9                                      1.5959926371590294e-01
10                                     1.5862102994758398e-01
11                                    -1.2849663215273832e-01
12                                     1.5224848580969752e-01
13                                     2.1907685125896059e-01
14                                     2.2886504674231778e-01
15                                     1.9080233929483392e-01
16                                    -1.8367612525114319e-01
17                                     2.7839677027859011e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 48
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4393407402447962e+00
1                                      1.3725455782050393e+00
2                                      9.6848809490550214e-01
3                                      1.2854697191667708e+00
4                                      9.6373200080369292e-01
5                                      1.2432780483683308e+00
6                                      1.1216329106862095e+00
7                                      1.4731945426343407e+00
8                                      9.6450684429159028e-01
9                                      1.3534511234444782e+00
10                                     9.6447078750641513e-01
11                                     9.6028974858189209e-01
12                                     1.1858117215881565e+00
13                                     9.2107950074063805e-01
14                                     5.5540074567214748e-01
15                                     8.7594423941398913e-01
16                                     8.7446404734671024e-01
17                                     3.0488625319358653e-01
18                                     9.1191221035506254e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132111053005911e+00
1                                      6.1926141063620523e+00
2                                      5.7918716104540922e+00
3                                      6.1898277928120766e+00
4                                      6.1250936189017819e+00
5                                      6.0952579567427350e+00
6                                      8.4132624801859635e-01
7                                      8.3737776553468346e-01
8                                      8.4033888930871603e-01
9                                      8.5622023163667227e-01
10                                     8.4154258725726261e-01
11                                     5.9867253951724564e+00
12                                     7.2113323773637550e+00
13                                     6.8219775983336994e-01
14                                     6.7464444798611700e-01
15                                     7.8796204926485136e-01
16                                     1.1247298079436934e+00
17                                     2.8807726250106349e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1321110530059109e-01
1                                     -1.9261410636205234e-01
2                                      2.0812838954590784e-01
3                                     -1.8982779281207662e-01
4                                     -1.2509361890178194e-01
5                                     -9.5257956742734962e-02
6                                      1.5867375198140365e-01
7                                      1.6262223446531654e-01
8                                      1.5966111069128397e-01
9                                      1.4377976836332773e-01
10                                     1.5845741274273739e-01
11                                     1.3274604827543612e-02
12                                    -2.1133237736375499e-01
13                                     3.1780224016663006e-01
14                                     3.2535555201388300e-01
15                                     2.1203795073514864e-01
16                                    -1.2472980794369337e-01
17                                     1.9227374989365131e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8794395326236444e+00
1                                      3.9823521044117980e+00
2                                      3.6158644117375278e+00
3                                      3.9342161715694761e+00
4                                      3.9146683666305879e+00
5                                      3.8847778037470500e+00
6                                      9.6290156936319382e-01
7                                      9.5992039737826129e-01
8                                      9.6766890987400989e-01
9                                      9.7617240640015779e-01
10                                     9.6325740478209998e-01
11                                     3.9247669578008733e+00
12                                     3.3579440809143648e+00
13                                     9.0538938456210660e-01
14                                     8.9842341648214896e-01
15                                     9.6311510251596644e-01
16                                     9.9805930961056943e-01
17                                     1.9163441418635969e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8794395326235032e+00
1                                      3.9823521044116266e+00
2                                      3.6158644117374914e+00
3                                      3.9342161715696644e+00
4                                      3.9146683666306883e+00
5                                      3.8847778037470508e+00
6                                      9.6290156936316762e-01
7                                      9.5992039737828772e-01
8                                      9.6766890987396126e-01
9                                      9.7617240640021663e-01
10                                     9.6325740478209720e-01
11                                     3.9247669578008164e+00
12                                     3.3579440809142831e+00
13                                     9.0538938456210383e-01
14                                     8.9842341648212831e-01
15                                     9.6311510251594623e-01
16                                     9.9805930961058720e-01
17                                     1.9163441418635472e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 48
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671078517450430e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 48
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671078517450430e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8820610360234298e+01
   &eCorr [&Type "Double"]      -3.8539967553985468e+00
   &eXC [&Type "Double"]      -9.2674607115632838e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 48
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9041729999999994e-02
   &NPoints [&Type "Integer"] 1679
   &SurfaceArea [&Type "Double"]       6.3346430846900000e+02
$End
$SCF_Timings
   &GeometryIndex 48
   &TOTAL [&Type "Double"]       2.4058452000000003e+01
   &PREP [&Type "Double"]       1.3525879999999999e+00
   &FOCK [&Type "Double"]       2.0267616000000000e+01
   &DENS [&Type "Double"]       1.2519900000000206e-01
   &ETOT [&Type "Double"]       1.4904410000000023e+00
   &POP [&Type "Double"]       1.5747399999999701e-01
   &TRAFO [&Type "Double"]       4.9389999999998935e-02
   &DIIS [&Type "Double"]       1.1486200000000046e-01
   &SOSCF [&Type "Double"]       4.3064399999999647e-01
   &XC [&Type "Double"]       1.0756837999999995e+01
   &FOCKSTART [&Type "Double"]       3.0354000000003767e-02
   &SOLV [&Type "Double"]       8.9205499999999649e-01
   &SOLV_INIT [&Type "Double"]       3.0664200000000008e-01
   &INT_PREP [&Type "Double"]       2.9999999986429771e-06
   &INT_BF [&Type "Double"]       1.0830600000000867e-01
   &INT_DENS [&Type "Double"]       1.0463399999997414e-01
   &INT_DENSIO [&Type "Double"]       6.0912422010000000e+03
   &INT_FUNC [&Type "Double"]       9.5869999999820266e-03
   &INT_POT [&Type "Double"]       9.9286999999991465e-02
   &INT_POTIO [&Type "Double"]       6.1720000000127229e-03
   &INT_SUM [&Type "Double"]       3.2985499999999757e-01
   &SPLITRIJ [&Type "Double"]       6.0825000000000307e-01
   &COSX [&Type "Double"]       5.8532310000000001e+00
$End
$VdW_Correction
   &GeometryIndex 48
   &vdW [&Type "Double"]      -3.5185469020433416e-02
$End
$Single_Point_Data
   &GeometryIndex 48
   &FinalEnergy [&Type "Double"]      -1.9671430372140635e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 48
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.5958537879894276e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.3019175989881782e-06
1                                      3.5235194314951578e-06
2                                     -1.1961005611357058e-05
3                                     -3.0317836644345249e-05
4                                     -4.1978383595896499e-06
5                                     -5.4173900016503461e-05
6                                      1.5300505415631019e-04
7                                      5.0026521073944713e-05
8                                     -1.0483164613702764e-04
9                                     -1.7461675010751695e-05
10                                    -6.2703029314156462e-05
11                                     3.4576138658678969e-05
12                                     5.9694572028765448e-05
13                                     1.4245274584745156e-05
14                                     2.7661115023655211e-05
15                                    -3.8031535304005010e-06
16                                     1.4155571743879199e-05
17                                    -1.6921416969424371e-05
18                                     7.4069164772113988e-06
19                                    -1.8543350808742477e-05
20                                    -1.0082682514757103e-05
21                                     8.6856390600257118e-06
22                                    -1.0488457705636289e-05
23                                    -1.9083036281217830e-06
24                                    -5.1057855337627517e-07
25                                    -1.2279589363182872e-05
26                                    -1.1139136312834328e-05
27                                    -2.8680803622163392e-06
28                                     6.9643822629830232e-06
29                                     1.0573949691185551e-05
30                                     3.1169505105804905e-06
31                                     7.0829219383059146e-06
32                                     1.0219501463445155e-05
33                                     5.9430040160096806e-04
34                                    -1.0307330752143515e-03
35                                    -2.2354230566455731e-03
36                                     2.2457552870243234e-04
37                                    -1.1727079358386235e-04
38                                    -2.1008893716369025e-04
39                                     7.7168777890813305e-05
40                                    -1.8241776871244882e-05
41                                     1.1866429002090496e-05
42                                     6.3135278902319287e-05
43                                     1.3623961055459323e-05
44                                    -1.1794928252956464e-05
45                                     3.7407196182463486e-05
46                                    -2.4788410654123425e-05
47                                    -9.9221615761760704e-05
48                                    -6.3467760397390945e-04
49                                     1.2856135355605470e-03
50                                     3.4103799921181084e-03
51                                    -5.3455550054031355e-04
52                                    -9.5989685909361635e-05
53                                    -7.3773050142736363e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 49
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.601243909651    3.415898432924    2.989828627455
              C     -3.528970707521    4.996096428150    2.783150035984
              C     -1.329900493491    4.504627432452    4.189531232552
              C     -1.245195237892    2.394656207899    5.801979451969
              C     -3.325931778526    0.830852968369    6.000569836873
              C     -5.501613189891    1.333503095245    4.594974840564
              H     -7.291319864187    3.800184805459    1.906762733371
              H     -7.120307911535    0.094138385880    4.757096937432
              H     -3.582077587710    6.616175317294    1.535205007695
              H      0.429292174362    1.965008456518    6.894191950787
              H     -3.265276809783   -0.788420399563    7.246311276528
              C      0.738259760785    6.240837183937    3.885241101716
              N      2.924853449945    6.191396676049    5.234036000663
              H      3.160927040481    4.936443231546    6.662341316770
              H      3.912231935905    7.823124811985    5.426911633334
              H      0.391135779198    7.979460851622    2.860864482873
              H      2.878434064240    4.052009773440   -0.942404691280
              Cu     3.588597246831    4.732828938807    1.708396863036
$End
$SCF_Energy
   &GeometryIndex 49
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671078413292232e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 49
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671078413292232e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8820699482127907e+01
   &eCorr [&Type "Double"]      -3.8539926103685449e+00
   &eXC [&Type "Double"]      -9.2674692092496457e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 49
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9051964000000006e-02
   &NPoints [&Type "Integer"] 1679
   &SurfaceArea [&Type "Double"]       6.3347404621600003e+02
$End
$SCF_Timings
   &GeometryIndex 49
   &TOTAL [&Type "Double"]       8.0689489999999999e+00
   &PREP [&Type "Double"]       1.1059740000000000e+00
   &FOCK [&Type "Double"]       5.2295020000000001e+00
   &DENS [&Type "Double"]       5.5958999999999648e-02
   &ETOT [&Type "Double"]       3.3849000000000018e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.4468999999999426e-02
   &DIIS [&Type "Double"]       5.6872999999999951e-02
   &SOSCF [&Type "Double"]       1.8741400000000041e-01
   &XC [&Type "Double"]       1.1765809999999999e+00
   &FOCKSTART [&Type "Double"]       2.2124999999999062e-02
   &SOLV [&Type "Double"]       8.1054099999999929e-01
   &SOLV_INIT [&Type "Double"]       1.1487099999999995e-01
   &INT_BF [&Type "Double"]       6.0895999999995620e-02
   &INT_DENS [&Type "Double"]       6.3791999999994964e-02
   &INT_DENSIO [&Type "Double"]       9.2937562699999967e+02
   &INT_FUNC [&Type "Double"]       5.3150000000079523e-03
   &INT_POT [&Type "Double"]       6.9947999999998789e-02
   &INT_POTIO [&Type "Double"]       2.2209999999978081e-03
   &INT_SUM [&Type "Double"]       9.1012000000000537e-02
   &SPLITRIJ [&Type "Double"]       3.2606099999999971e-01
   &COSX [&Type "Double"]       3.9146079999999994e+00
$End
$VdW_Correction
   &GeometryIndex 49
   &vdW [&Type "Double"]      -3.5184079426291863e-02
$End
$Single_Point_Data
   &GeometryIndex 49
   &FinalEnergy [&Type "Double"]      -1.9671430254086495e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 49
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.4674670074120329e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.8617350324232475e-06
1                                     -1.2046907870592861e-05
2                                     -1.3592674148623320e-05
3                                     -2.5965235861993320e-05
4                                      3.9674597205697424e-06
5                                     -1.5599580783415376e-05
6                                      1.1671495212748630e-04
7                                      1.3970872006345289e-05
8                                     -6.6816716906463995e-05
9                                     -1.9271108990637979e-05
10                                    -3.6036757219696700e-05
11                                     3.1241194806645365e-05
12                                     3.2014108916873698e-05
13                                     8.4095106466773616e-06
14                                     1.3931045553160595e-05
15                                     1.9941377114449576e-06
16                                     6.1113441573840924e-06
17                                    -1.2027513470480488e-05
18                                     6.4978132918588828e-06
19                                    -2.0785060176501299e-05
20                                    -1.1587643723747344e-05
21                                     5.5261347074407054e-06
22                                    -1.0192176198199003e-05
23                                     1.0342889534095909e-06
24                                     1.7789737925182156e-06
25                                    -1.1973628552405872e-05
26                                    -1.2053793465214771e-05
27                                    -1.6218086153677155e-06
28                                     1.8193077064984013e-05
29                                     8.1835564233935119e-06
30                                     3.5305385217992923e-07
31                                     5.5216106508506626e-06
32                                     8.4968466977135770e-06
33                                     8.1289148928088636e-04
34                                    -1.0194402427948625e-03
35                                    -2.2403673258810379e-03
36                                     1.1680161948187035e-04
37                                    -1.0576188198785217e-04
38                                    -2.4682329518901328e-04
39                                     3.6258878755908051e-05
40                                    -3.7128187160862804e-07
41                                    -1.3695025312902094e-05
42                                     1.6306671475038037e-05
43                                     1.0482165227433324e-06
44                                    -1.8720912793716748e-05
45                                     4.4948853639915703e-05
46                                    -1.8335283801092131e-05
47                                    -4.8998572111424012e-05
48                                    -6.7643494617784013e-04
49                                     1.2429299755721116e-03
50                                     3.2441838132450697e-03
51                                    -4.7065538832887833e-04
52                                    -6.5209029783944888e-05
53                                    -6.0678774375351268e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 50
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.600798615411    3.415362734567    2.989951244812
              C     -3.527633821661    4.994305168687    2.781700649433
              C     -1.328883712069    4.503164907634    4.188270791439
              C     -1.244976343103    2.394388321539    5.801858091315
              C     -3.326583526222    0.831592703168    6.002074635060
              C     -5.502205212009    1.334102705021    4.596644880056
              H     -7.290804144548    3.799789823748    1.906766438551
              H     -7.121504895077    0.095698317368    4.759923869208
              H     -3.580145577990    6.613387336931    1.532427764684
              H      0.429434863779    1.964621487174    6.894179638604
              H     -3.266391918266   -0.786670619659    7.249174151948
              C      0.740841958432    6.238835260202    3.882999225624
              N      2.924233019239    6.190256051469    5.235452641770
              H      3.156728174845    4.934909573869    6.663886026548
              H      3.908962952211    7.823100323403    5.431724941498
              H      0.392496485869    7.979236440350    2.862038224767
              H      2.876544941138    4.058279653310   -0.950366576043
              Cu     3.592579332403    4.734462409232    1.706281999049
$End
$SCF_Energy
   &GeometryIndex 50
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671078101250646e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 50
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671078101250646e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8820522158925300e+01
   &eCorr [&Type "Double"]      -3.8539436851372910e+00
   &eXC [&Type "Double"]      -9.2674465844062595e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 50
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9087125999999998e-02
   &NPoints [&Type "Integer"] 1679
   &SurfaceArea [&Type "Double"]       6.3353704866800001e+02
$End
$SCF_Timings
   &GeometryIndex 50
   &TOTAL [&Type "Double"]       8.5221839999999993e+00
   &PREP [&Type "Double"]       1.9158470000000001e+00
   &FOCK [&Type "Double"]       7.3026639999999983e+00
   &DENS [&Type "Double"]       5.3912000000000404e-02
   &ETOT [&Type "Double"]       3.2611000000000612e-02
   &TRAFO [&Type "Double"]       3.8818000000000907e-02
   &DIIS [&Type "Double"]       5.2531000000000105e-02
   &SOSCF [&Type "Double"]       1.5792799999999874e-01
   &XC [&Type "Double"]       1.2692420000000011e+00
   &FOCKSTART [&Type "Double"]       2.0010999999999335e-02
   &SOLV [&Type "Double"]       4.9853400000000114e-01
   &SOLV_INIT [&Type "Double"]       1.0070999999999986e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       4.5722999999994851e-02
   &INT_DENS [&Type "Double"]       4.7607000000001509e-02
   &INT_DENSIO [&Type "Double"]       1.2989859130000000e+03
   &INT_FUNC [&Type "Double"]       4.5079999999946274e-03
   &INT_POT [&Type "Double"]       5.3372000000009301e-02
   &INT_POTIO [&Type "Double"]       1.7610000000023440e-03
   &INT_SUM [&Type "Double"]       1.7392399999999908e-01
   &SPLITRIJ [&Type "Double"]       3.0779600000000151e-01
   &COSX [&Type "Double"]       3.6418720000000002e+00
$End
$VdW_Correction
   &GeometryIndex 50
   &vdW [&Type "Double"]      -3.5178738270892490e-02
$End
$Single_Point_Data
   &GeometryIndex 50
   &FinalEnergy [&Type "Double"]      -1.9671429888633354e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 50
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.0603359292014684e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      8.2466542455332937e-06
1                                     -2.9335687684166708e-05
2                                      3.3776294661759385e-06
3                                      2.1480192273905501e-05
4                                     -2.0502422266107824e-05
5                                      2.3740752507173178e-05
6                                     -8.5214599056534048e-05
7                                     -4.8700706630018311e-05
8                                      9.6534815680426178e-05
9                                     -5.4690954799613105e-06
10                                     3.9714579086747568e-05
11                                    -1.7593915229240477e-05
12                                    -4.1485191546978433e-05
13                                    -6.6930720278087917e-06
14                                    -1.8636013104719881e-05
15                                     5.3402015455556351e-06
16                                    -2.4643832096841816e-05
17                                     9.1954307199405990e-06
18                                    -1.7259705715350353e-06
19                                    -1.9764739849943607e-05
20                                    -1.4723973712452452e-05
21                                     9.6458280918234587e-06
22                                    -1.1296791898602324e-05
23                                    -2.0791635329714407e-06
24                                     3.6061370465637868e-06
25                                    -8.9335092656144921e-06
26                                    -8.6217705049703168e-06
27                                     7.0370916984213651e-06
28                                     3.2873215719921034e-05
29                                     8.1551672587100617e-06
30                                    -3.7138848269492486e-06
31                                     4.2295113591645287e-06
32                                     9.9599024056633821e-06
33                                     1.3788824193408490e-03
34                                    -1.0274295724878493e-03
35                                    -2.3071604593603340e-03
36                                    -9.6349119811428433e-05
37                                    -6.7131121193068552e-05
38                                    -2.7672137202385905e-04
39                                    -7.1358657113049998e-05
40                                     1.5696048721781946e-05
41                                    -2.8164399178353549e-05
42                                    -7.7584212683908199e-05
43                                     2.0382296097884868e-05
44                                    -1.7729942394969453e-05
45                                     9.2061037820560213e-06
46                                     3.7592445286618588e-05
47                                     7.0814005252498784e-05
48                                    -8.7134400408092052e-04
49                                     1.0493420754172375e-03
50                                     2.4834882786511276e-03
51                                    -1.8919989372140475e-04
52                                     6.4600986576605457e-05
53                                    -1.3835003241652300e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 51
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.600528949616    3.415302850454    2.989699779811
              C     -3.527160116047    4.993907967827    2.781205231233
              C     -1.328592521626    4.502775077731    4.188062453935
              C     -1.244840540254    2.394096435159    5.801797592063
              C     -3.326666764003    0.831659750324    6.002272820518
              C     -5.502265952564    1.334353774213    4.596840426145
              H     -7.290445999098    3.799781817418    1.906421257360
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              H     -3.266625668097   -0.786479175850    7.249541881411
              C      0.741033628117    6.238548299840    3.883122163298
              N      2.924373238646    6.190490673173    5.236213267697
              H      3.156887767004    4.935264680188    6.664803741659
              H      3.908940669007    7.823460333397    5.432641907043
              H      0.392217008680    7.978754860824    2.861969226698
              H      2.874502946879    4.059153078654   -0.951753213470
              Cu     3.592796033248    4.734644902278    1.706030918829
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 51
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1328808609467966e-01
1                                     -1.9295435858075116e-01
2                                      2.0694938204681179e-01
3                                     -1.8949177965720221e-01
4                                     -1.2550130254599701e-01
5                                     -9.5336315054860954e-02
6                                      1.5862732455930750e-01
7                                      1.6258426738940190e-01
8                                      1.5960973895130937e-01
9                                      1.4365170049284859e-01
10                                     1.5840748458446829e-01
11                                     1.5033555931069920e-02
12                                    -2.1236533467753915e-01
13                                     3.1759589952085732e-01
14                                     3.2525383760544968e-01
15                                     2.1177632117898681e-01
16                                    -1.2740753908775693e-01
17                                     1.9685520343808349e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 51
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1156541812369625e-01
1                                     -5.2704955967236344e-02
2                                     -1.3868527553625309e-01
3                                     -6.3835906464807302e-02
4                                     -1.0999005880473689e-01
5                                     -8.2316791992202987e-02
6                                      1.5874079830827104e-01
7                                      1.5910321207540312e-01
8                                      1.6502038435214539e-01
9                                      1.5953940961412016e-01
10                                     1.5859816355710532e-01
11                                    -1.2915005274337510e-01
12                                     1.5248710856344339e-01
13                                     2.1897173202652909e-01
14                                     2.2881657935383304e-01
15                                     1.9072849910656642e-01
16                                    -1.8299305357481965e-01
17                                     2.7923562624947706e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 51
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4393099769721276e+00
1                                      1.3725497335800592e+00
2                                      9.6850194394157707e-01
3                                      1.2860312285224036e+00
4                                      9.6377841113301144e-01
5                                      1.2437634110315130e+00
6                                      1.1211024242960479e+00
7                                      1.4727873969890821e+00
8                                      9.6454366961730831e-01
9                                      1.3538975978834753e+00
10                                     9.6447278119400170e-01
11                                     9.6029338562543687e-01
12                                     1.1858756523198306e+00
13                                     9.2140492295152332e-01
14                                     5.5432407001662387e-01
15                                     8.7607921683242496e-01
16                                     8.7451628357748479e-01
17                                     3.0500301381634443e-01
18                                     9.1064951148233042e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132880860946814e+00
1                                      6.1929543585807538e+00
2                                      5.7930506179531847e+00
3                                      6.1894917796571978e+00
4                                      6.1255013025459979e+00
5                                      6.0953363150548610e+00
6                                      8.4137267544069205e-01
7                                      8.3741573261059843e-01
8                                      8.4039026104868986e-01
9                                      8.5634829950715097e-01
10                                     8.4159251541553126e-01
11                                     5.9849664440689301e+00
12                                     7.2123653346775418e+00
13                                     6.8240410047914291e-01
14                                     6.7474616239455076e-01
15                                     7.8822367882101330e-01
16                                     1.1274075390877569e+00
17                                     2.8803144796561917e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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8                                      1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1328808609468144e-01
1                                     -1.9295435858075383e-01
2                                      2.0694938204681534e-01
3                                     -1.8949177965719777e-01
4                                     -1.2550130254599789e-01
5                                     -9.5336315054860954e-02
6                                      1.5862732455930795e-01
7                                      1.6258426738940157e-01
8                                      1.5960973895131014e-01
9                                      1.4365170049284903e-01
10                                     1.5840748458446874e-01
11                                     1.5033555931069920e-02
12                                    -2.1236533467754182e-01
13                                     3.1759589952085709e-01
14                                     3.2525383760544924e-01
15                                     2.1177632117898670e-01
16                                    -1.2740753908775693e-01
17                                     1.9685520343808349e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8795067961663090e+00
1                                      3.9828153115180216e+00
2                                      3.6170278076352265e+00
3                                      3.9336809986091268e+00
4                                      3.9149832479107971e+00
5                                      3.8848656910658210e+00
6                                      9.6290992498887218e-01
7                                      9.5993264038759574e-01
8                                      9.6767545283308121e-01
9                                      9.7619851996394413e-01
10                                     9.6327802995585654e-01
11                                     3.9238249101112777e+00
12                                     3.3579679819574899e+00
13                                     9.0564110611574289e-01
14                                     8.9856984485464741e-01
15                                     9.6297898565931128e-01
16                                     9.9746140548140505e-01
17                                     1.9141534553745245e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8795067961664609e+00
1                                      3.9828153115180411e+00
2                                      3.6170278076351083e+00
3                                      3.9336809986093071e+00
4                                      3.9149832479108788e+00
5                                      3.8848656910659622e+00
6                                      9.6290992498886929e-01
7                                      9.5993264038764337e-01
8                                      9.6767545283309198e-01
9                                      9.7619851996399909e-01
10                                     9.6327802995586609e-01
11                                     3.9238249101112208e+00
12                                     3.3579679819573887e+00
13                                     9.0564110611573145e-01
14                                     8.9856984485462765e-01
15                                     9.6297898565929829e-01
16                                     9.9746140548137541e-01
17                                     1.9141534553745672e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 51
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671078654357104e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 51
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671078654357104e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8820214479765411e+01
   &eCorr [&Type "Double"]      -3.8539213916638184e+00
   &eXC [&Type "Double"]      -9.2674135871429229e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 51
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.9085698000000000e-02
   &NPoints [&Type "Integer"] 1679
   &SurfaceArea [&Type "Double"]       6.3357288665199997e+02
$End
$SCF_Timings
   &GeometryIndex 51
   &TOTAL [&Type "Double"]       7.7276249999999997e+00
   &PREP [&Type "Double"]       1.6294990000000000e+00
   &FOCK [&Type "Double"]       6.3915720000000009e+00
   &DENS [&Type "Double"]       7.5549999999999784e-02
   &ETOT [&Type "Double"]       5.9546000000000987e-02
   &POP [&Type "Double"]       1.6111700000000084e-01
   &TRAFO [&Type "Double"]       3.8963000000000747e-02
   &DIIS [&Type "Double"]       5.1124999999999865e-02
   &SOSCF [&Type "Double"]       2.5090400000000157e-01
   &XC [&Type "Double"]       1.4167789999999996e+00
   &FOCKSTART [&Type "Double"]       2.4444000000000354e-02
   &SOLV [&Type "Double"]       5.7257399999999858e-01
   &SOLV_INIT [&Type "Double"]       1.0234299999999985e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.8090999999998125e-02
   &INT_DENS [&Type "Double"]       7.2752999999987633e-02
   &INT_DENSIO [&Type "Double"]       1.6907689849999999e+03
   &INT_FUNC [&Type "Double"]       5.9530000000025396e-03
   &INT_POT [&Type "Double"]       6.6779000000011912e-02
   &INT_POTIO [&Type "Double"]       3.0719999999959668e-03
   &INT_SUM [&Type "Double"]       1.1000000000027654e-03
   &SPLITRIJ [&Type "Double"]       4.2517899999999975e-01
   &COSX [&Type "Double"]       4.0019549999999988e+00
$End
$VdW_Correction
   &GeometryIndex 51
   &vdW [&Type "Double"]      -3.5178297957813347e-02
$End
$Single_Point_Data
   &GeometryIndex 51
   &FinalEnergy [&Type "Double"]      -1.9671430437336683e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 51
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8839171171070399e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6368800163145494e+01
1                                      3.3951513643749420e+00
2                                     -5.1990894966516858e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5280329242786637e+01
1                                     -2.0372230145297987e+00
2                                      7.4987067671040908e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.0884709203588567e+00
1                                      1.3579283498451433e+00
2                                      2.2996172704524049e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 52
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.597434330898    3.414009325827    2.986061259676
              C     -3.523626821511    4.992022664439    2.777448258942
              C     -1.325984428948    4.501642431511    4.186014351705
              C     -1.243649586586    2.394386440387    5.801682214495
              C     -3.325905920654    0.832535459949    6.002255547498
              C     -5.500550916763    1.334430781299    4.595060648358
              H     -7.286627914044    3.797893662068    1.901443080737
              H     -7.120429405628    0.096822326598    4.758713521831
              H     -3.574843802888    6.609823040544    1.526457667096
              H      0.429939526650    1.964993393362    6.895400578166
              H     -3.266947788979   -0.784517636806    7.250985436104
              C      0.744116330371    6.236824255245    3.880928888152
              N      2.927900859405    6.189721858500    5.237309020302
              H      3.160333187523    4.935899956451    6.667146572570
              H      3.913263987232    7.822327339511    5.432776882225
              H      0.396646087521    7.976348589956    2.858153419701
              H      2.838467999693    4.070553241720   -0.932361721665
              Cu     3.587226900063    4.733105467454    1.709513012431
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 52
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1324669435605728e-01
1                                     -1.9383783243796682e-01
2                                      2.0948636343847227e-01
3                                     -1.9019658031644227e-01
4                                     -1.2540525552453463e-01
5                                     -9.5873313905396884e-02
6                                      1.5849094890655890e-01
7                                      1.6240103451506438e-01
8                                      1.5939948643266177e-01
9                                      1.4349096329673527e-01
10                                     1.5827377116816288e-01
11                                     1.3618202223208975e-02
12                                    -2.1455076392613925e-01
13                                     3.1732058774095839e-01
14                                     3.2488461840245619e-01
15                                     2.1095755230560842e-01
16                                    -1.2950735718111384e-01
17                                     2.0429426921783289e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 52
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1176051536942033e-01
1                                     -5.3010477845410797e-02
2                                     -1.3879183259767736e-01
3                                     -6.4141976531546518e-02
4                                     -1.1021929327503788e-01
5                                     -8.2780868428493193e-02
6                                      1.5867903620649437e-01
7                                      1.5901808360323344e-01
8                                      1.6495439648776888e-01
9                                      1.5948272390626417e-01
10                                     1.5853188627063408e-01
11                                    -1.3038142130867936e-01
12                                     1.5115360465954009e-01
13                                     2.1874152264804314e-01
14                                     2.2854795592156196e-01
15                                     1.9065385132544743e-01
16                                    -1.8203657189007116e-01
17                                     2.8335989621746549e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 52
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4392713916108442e+00
1                                      1.3725429680752179e+00
2                                      9.6856951410482273e-01
3                                      1.2865716077799647e+00
4                                      9.6390439414156792e-01
5                                      1.2443785776448100e+00
6                                      1.1184853278469498e+00
7                                      1.4724256244227836e+00
8                                      9.6465727647980481e-01
9                                      1.3542361342374407e+00
10                                     9.6451424455106405e-01
11                                     9.6038367081094611e-01
12                                     1.1841305797550410e+00
13                                     9.2177266797149493e-01
14                                     5.5983410724832727e-01
15                                     8.7627107798534698e-01
16                                     8.7479658450995534e-01
17                                     3.0545055315705355e-01
18                                     9.0903930434846081e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132466943560608e+00
1                                      6.1938378324379677e+00
2                                      5.7905136365615233e+00
3                                      6.1901965803164423e+00
4                                      6.1254052555245364e+00
5                                      6.0958733139054022e+00
6                                      8.4150905109344154e-01
7                                      8.3759896548493562e-01
8                                      8.4060051356733845e-01
9                                      8.5650903670326495e-01
10                                     8.4172622883183779e-01
11                                     5.9863817977767892e+00
12                                     7.2145507639261410e+00
13                                     6.8267941225904116e-01
14                                     6.7511538159754370e-01
15                                     7.8904244769439191e-01
16                                     1.1295073571811136e+00
17                                     2.8795705730782146e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1324669435606083e-01
1                                     -1.9383783243796771e-01
2                                      2.0948636343847671e-01
3                                     -1.9019658031644227e-01
4                                     -1.2540525552453641e-01
5                                     -9.5873313905402213e-02
6                                      1.5849094890655846e-01
7                                      1.6240103451506438e-01
8                                      1.5939948643266155e-01
9                                      1.4349096329673505e-01
10                                     1.5827377116816221e-01
11                                     1.3618202223210751e-02
12                                    -2.1455076392614103e-01
13                                     3.1732058774095884e-01
14                                     3.2488461840245630e-01
15                                     2.1095755230560809e-01
16                                    -1.2950735718111361e-01
17                                     2.0429426921785421e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8793081932234834e+00
1                                      3.9840361577387347e+00
2                                      3.6117037331869453e+00
3                                      3.9344939965362702e+00
4                                      3.9147115643842536e+00
5                                      3.8850368469359342e+00
6                                      9.6292781502672342e-01
7                                      9.5998232850511811e-01
8                                      9.6775072421594166e-01
9                                      9.7625126726402955e-01
10                                     9.6329634545052212e-01
11                                     3.9264417402061103e+00
12                                     3.3568342710645496e+00
13                                     9.0595053569788719e-01
14                                     8.9895443568529665e-01
15                                     9.6397136631030733e-01
16                                     9.9798632863747594e-01
17                                     1.9180488274699812e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8793081932234914e+00
1                                      3.9840361577388723e+00
2                                      3.6117037331870279e+00
3                                      3.9344939965360739e+00
4                                      3.9147115643840458e+00
5                                      3.8850368469359013e+00
6                                      9.6292781502673641e-01
7                                      9.5998232850514542e-01
8                                      9.6775072421599195e-01
9                                      9.7625126726399192e-01
10                                     9.6329634545049048e-01
11                                     3.9264417402061733e+00
12                                     3.3568342710645265e+00
13                                     9.0595053569788098e-01
14                                     8.9895443568528521e-01
15                                     9.6397136631034586e-01
16                                     9.9798632863747772e-01
17                                     1.9180488274699030e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 52
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671077233134918e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 52
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671077233134918e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8821001941735545e+01
   &eCorr [&Type "Double"]      -3.8540881099378965e+00
   &eXC [&Type "Double"]      -9.2675090051673436e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 52
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8953602000000002e-02
   &NPoints [&Type "Integer"] 1677
   &SurfaceArea [&Type "Double"]       6.3325509029600005e+02
$End
$SCF_Timings
   &GeometryIndex 52
   &TOTAL [&Type "Double"]       2.1819765000000000e+01
   &PREP [&Type "Double"]       1.3755839999999999e+00
   &FOCK [&Type "Double"]       1.6088788000000001e+01
   &DENS [&Type "Double"]       1.1033700000000479e-01
   &ETOT [&Type "Double"]       7.4733000000001493e-02
   &POP [&Type "Double"]       2.7662659999999981e+00
   &TRAFO [&Type "Double"]       4.6160000000000423e-02
   &DIIS [&Type "Double"]       5.6453000000000308e-02
   &SOSCF [&Type "Double"]       6.9399900000000114e-01
   &XC [&Type "Double"]       4.2319860000000009e+00
   &FOCKSTART [&Type "Double"]       1.7448200000000558e-01
   &SOLV [&Type "Double"]       9.4922300000000304e-01
   &SOLV_INIT [&Type "Double"]       1.1486599999999991e-01
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       1.3763500000001905e-01
   &INT_DENS [&Type "Double"]       1.2601599999999102e-01
   &INT_DENSIO [&Type "Double"]       3.7946277590000009e+03
   &INT_FUNC [&Type "Double"]       1.1633000000033089e-02
   &INT_POT [&Type "Double"]       1.3695899999998984e-01
   &INT_POTIO [&Type "Double"]       4.7049999999910774e-03
   &INT_SUM [&Type "Double"]       1.6895200000000399e-01
   &SPLITRIJ [&Type "Double"]       5.9086899999999876e-01
   &COSX [&Type "Double"]       8.9055049999999980e+00
$End
$VdW_Correction
   &GeometryIndex 52
   &vdW [&Type "Double"]      -3.5203877309783055e-02
$End
$Single_Point_Data
   &GeometryIndex 52
   &FinalEnergy [&Type "Double"]      -1.9671429271908016e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 52
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.9172430654779572e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.1935002821420451e-06
1                                      1.1355704681648129e-06
2                                     -1.0531570004430278e-05
3                                     -2.4215157338400729e-05
4                                     -9.3326544919274899e-06
5                                     -5.9058615636417512e-05
6                                      1.5016518121915596e-04
7                                      3.3107821977191858e-05
8                                     -1.0369830034555799e-04
9                                     -1.7083867155221529e-05
10                                    -6.4708828040128019e-05
11                                     3.0759384155414830e-05
12                                     5.5181390432917509e-05
13                                     1.9199848380760788e-05
14                                     2.6594707890649700e-05
15                                    -4.0289820557011329e-06
16                                     1.6112283959937254e-05
17                                    -1.2583512967049993e-05
18                                     5.7778616390852721e-06
19                                    -1.8262132555543374e-05
20                                    -1.2206875853862484e-05
21                                     7.8036394105551494e-06
22                                    -1.0929321286419036e-05
23                                    -1.4716618334896915e-06
24                                     3.8370110944134983e-07
25                                    -1.3298309640542096e-05
26                                    -1.2103690060940128e-05
27                                    -3.4895466465385751e-06
28                                     1.1148564346865134e-05
29                                     8.7897799425361062e-06
30                                     1.8815028821367820e-06
31                                     7.8122109759729105e-06
32                                     1.2144090777541121e-05
33                                     7.1493883320039500e-04
34                                    -1.1221889358171784e-03
35                                    -2.4736155914140295e-03
36                                     2.0656835879125194e-04
37                                    -1.2515227745806050e-04
38                                    -2.2636931393166877e-04
39                                     7.1543492680496527e-05
40                                    -2.1871617458890855e-05
41                                     1.9115202765783434e-05
42                                     5.9115318647480735e-05
43                                     2.1713517836268007e-05
44                                    -1.0469698146543829e-05
45                                     4.1803012247051381e-05
46                                    -2.0741118123596147e-05
47                                    -9.3495545754376260e-05
48                                    -7.0651964418627460e-04
49                                     1.3617203502870436e-03
50                                     3.6018535194394423e-03
51                                    -5.5763177747334487e-04
52                                    -6.5465130636145846e-05
53                                    -6.8365240719552142e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 53
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.597298178893    3.413925183913    2.986130654496
              C     -3.523580452944    4.992133759894    2.777772365229
              C     -1.325891805720    4.501698087004    4.186129342958
              C     -1.243767229777    2.394746837051    5.802085877197
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              C     -5.500465738890    1.334305046458    4.595066575753
              H     -7.286374706582    3.797667183906    1.901275477941
              H     -7.120274754466    0.096581064814    4.758549029125
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              H      0.429786224559    1.965417496642    6.895890435108
              H     -3.267022299410   -0.784297190873    7.251318794349
              C      0.744819401085    6.236432467405    3.880316847481
              N      2.927762974499    6.189380945453    5.237346238152
              H      3.159142770542    4.935640039585    6.667286202708
              H      3.912589600787    7.822128087275    5.433401401719
              H      0.397285321298    7.976376479455    2.858368860522
              H      2.837896136153    4.071259236374   -0.934022103236
              Cu     3.587991255867    4.732945576245    1.708981569783
$End
$SCF_Energy
   &GeometryIndex 53
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671077136319459e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 53
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671077136319459e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8821095623827972e+01
   &eCorr [&Type "Double"]      -3.8540837857323131e+00
   &eXC [&Type "Double"]      -9.2675179409560286e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 53
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8961700000000000e-02
   &NPoints [&Type "Integer"] 1676
   &SurfaceArea [&Type "Double"]       6.3327122145600003e+02
$End
$SCF_Timings
   &GeometryIndex 53
   &TOTAL [&Type "Double"]       7.0237000000000007e+00
   &PREP [&Type "Double"]       1.3698950000000001e+00
   &FOCK [&Type "Double"]       5.6531120000000019e+00
   &DENS [&Type "Double"]       5.2855000000000985e-02
   &ETOT [&Type "Double"]       4.5862999999999321e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.1520999999999475e-02
   &DIIS [&Type "Double"]       6.0195999999999916e-02
   &SOSCF [&Type "Double"]       1.7228399999999988e-01
   &XC [&Type "Double"]       1.1098880000000002e+00
   &FOCKSTART [&Type "Double"]       2.1502000000000576e-02
   &SOLV [&Type "Double"]       8.5713300000000059e-01
   &SOLV_INIT [&Type "Double"]       1.1450099999999996e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.3361000000002878e-02
   &INT_DENS [&Type "Double"]       5.4277000000004794e-02
   &INT_DENSIO [&Type "Double"]       1.0010477879999999e+03
   &INT_FUNC [&Type "Double"]       4.8989999999999867e-03
   &INT_POT [&Type "Double"]       6.0892999999993425e-02
   &INT_POTIO [&Type "Double"]       2.6209999999990963e-03
   &INT_SUM [&Type "Double"]       7.7099999999985513e-04
   &SPLITRIJ [&Type "Double"]       3.3150999999999997e-01
   &COSX [&Type "Double"]       3.6978430000000002e+00
$End
$VdW_Correction
   &GeometryIndex 53
   &vdW [&Type "Double"]      -3.5202826498515964e-02
$End
$Single_Point_Data
   &GeometryIndex 53
   &FinalEnergy [&Type "Double"]      -1.9671429164584445e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 53
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.8072735718071528e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.5445150677850998e-06
1                                     -1.4029184274306305e-05
2                                     -1.2626597576204392e-05
3                                     -2.4442283217470263e-05
4                                      4.8185010538832191e-06
5                                     -1.4878455548185236e-05
6                                      1.0932113489418448e-04
7                                      2.0236340738316794e-06
8                                     -6.8762385668354366e-05
9                                     -2.0854159098896655e-05
10                                    -3.0534283165177534e-05
11                                     3.5038921971655473e-05
12                                     2.6795784228200639e-05
13                                     9.0079557612744352e-06
14                                     1.1978767569784479e-05
15                                     2.0224072850293941e-06
16                                     4.4736685057658360e-06
17                                    -1.1240601017794310e-05
18                                     6.5937497920212727e-06
19                                    -2.1882525085297310e-05
20                                    -1.4581504739339573e-05
21                                     5.9814464722569881e-06
22                                    -8.6951934729030873e-06
23                                     1.9001549629029718e-06
24                                     3.1323708960790775e-06
25                                    -1.4360715643019662e-05
26                                    -1.4860985585046142e-05
27                                    -2.1956238434198225e-07
28                                     1.7975685013433065e-05
29                                     6.2150729376244263e-06
30                                     1.1659468801585908e-07
31                                     5.8392934339030942e-06
32                                     8.9750662435143509e-06
33                                     9.1658036481118794e-04
34                                    -1.1188132401675679e-03
35                                    -2.4862448871670710e-03
36                                     1.1883819832319474e-04
37                                    -1.1021729883786046e-04
38                                    -2.4862602453729407e-04
39                                     3.4190526901831813e-05
40                                     1.4785241225182693e-06
41                                    -1.1140778700489756e-05
42                                     1.3207526455823106e-05
43                                     4.1437877486493152e-06
44                                    -1.6056248688312615e-05
45                                     4.6177212359166305e-05
46                                    -1.3611511905156247e-05
47                                    -4.7423612276402264e-05
48                                    -7.4822866528644527e-04
49                                     1.3228829939629580e-03
50                                     3.4424941302112415e-03
51                                    -4.9275724461158178e-04
52                                    -4.0499999656721028e-05
53                                    -5.6016010532148957e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 54
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.596732718455    3.413675265337    2.986255986912
              C     -3.522595053194    4.991372178244    2.777414368946
              C     -1.325251440477    4.501250761113    4.186013728271
              C     -1.243721929762    2.395106867191    5.802617129595
              C     -3.326313186907    0.833278870009    6.003540657494
              C     -5.500476873052    1.334399926450    4.595689087374
              H     -7.285614116987    3.797428878151    1.901076200432
              H     -7.120370339291    0.096775611798    4.759119733688
              H     -3.573359784801    6.608451795592    1.525448349690
              H      0.429587327348    1.965804602202    6.896845470942
              H     -3.267567432943   -0.783190988548    7.253053778051
              C      0.747348519900    6.234753661234    3.878321384998
              N      2.927398615172    6.188608707885    5.238516866925
              H      3.155176405832    4.935108137367    6.669105226766
              H      3.910142366982    7.822220685741    5.436915818313
              H      0.398796295643    7.975997775184    2.858990060077
              H      2.834272816160    4.074846631627   -0.941051297253
              Cu     3.591174490392    4.732933231437    1.707116087102
$End
$SCF_Energy
   &GeometryIndex 54
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671077420968284e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 54
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671077420968284e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8820776852025148e+01
   &eCorr [&Type "Double"]      -3.8540317534850299e+00
   &eXC [&Type "Double"]      -9.2674808605510179e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 54
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8994581999999998e-02
   &NPoints [&Type "Integer"] 1676
   &SurfaceArea [&Type "Double"]       6.3334559706899995e+02
$End
$SCF_Timings
   &GeometryIndex 54
   &TOTAL [&Type "Double"]       1.2400331000000001e+01
   &PREP [&Type "Double"]       1.1044430000000001e+00
   &FOCK [&Type "Double"]       1.0684543000000001e+01
   &DENS [&Type "Double"]       1.0156199999999949e-01
   &ETOT [&Type "Double"]       7.6610999999997098e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.3940000000000978e-02
   &DIIS [&Type "Double"]       5.2570999999999923e-02
   &SOSCF [&Type "Double"]       3.6408000000000129e-01
   &XC [&Type "Double"]       2.0468600000000010e+00
   &FOCKSTART [&Type "Double"]       2.4423700000000181e-01
   &SOLV [&Type "Double"]       8.0610000000000248e-01
   &SOLV_INIT [&Type "Double"]       9.8436000000000079e-02
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       1.0755499999998541e-01
   &INT_DENS [&Type "Double"]       1.0099200000000508e-01
   &INT_DENSIO [&Type "Double"]       2.9327416300000000e+03
   &INT_FUNC [&Type "Double"]       9.7200000000032816e-03
   &INT_POT [&Type "Double"]       8.3600000000007224e-02
   &INT_POTIO [&Type "Double"]       4.0829999999836275e-03
   &INT_SUM [&Type "Double"]       9.1820999999999042e-02
   &SPLITRIJ [&Type "Double"]       5.5912799999999940e-01
   &COSX [&Type "Double"]       6.0010589999999988e+00
$End
$VdW_Correction
   &GeometryIndex 54
   &vdW [&Type "Double"]      -3.5198563385761945e-02
$End
$Single_Point_Data
   &GeometryIndex 54
   &FinalEnergy [&Type "Double"]      -1.9671429406602142e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 54
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.4483164587071919e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      8.8845686715100197e-06
1                                     -2.5226391437781628e-05
2                                     -8.8472271088970962e-07
3                                      2.2437446603243037e-05
4                                     -2.1444063073462990e-05
5                                      2.6270320380799694e-05
6                                     -9.9870535043711109e-05
7                                     -2.8981654251549014e-05
8                                      1.1334437963194103e-04
9                                      3.7367347103134819e-08
10                                     5.0123262800408775e-05
11                                    -1.9305069993994168e-05
12                                    -4.1142951018266396e-05
13                                    -6.3274700416315758e-06
14                                    -1.5376455299325798e-05
15                                     8.6943483291836480e-06
16                                    -2.6634587677300801e-05
17                                     3.8513875937669514e-06
18                                     3.1383060757007235e-06
19                                    -2.2502905341156199e-05
20                                    -1.5990179203288535e-05
21                                     5.6204263176428261e-06
22                                    -1.3759853816817501e-05
23                                    -2.6153156892307189e-06
24                                     4.6011329811072106e-06
25                                    -1.0133174516426896e-05
26                                    -9.9374382653455743e-06
27                                     2.4751322542457418e-06
28                                     3.0299118164756750e-05
29                                     1.1430930396737291e-05
30                                    -4.0129892487071966e-06
31                                     4.5806199072636646e-06
32                                     1.1497539720428115e-05
33                                     1.4703817162325019e-03
34                                    -1.1541046780596136e-03
35                                    -2.5900027992471052e-03
36                                    -8.2938064417983600e-05
37                                    -5.5939291791610264e-05
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40                                     2.2805964920661882e-05
41                                    -2.8716865601155343e-05
42                                    -8.0591907255655993e-05
43                                     1.7717101802709295e-05
44                                    -9.7900951028897555e-06
45                                     3.6296698020816460e-06
46                                     2.7399715556656516e-05
47                                     7.6471350986340368e-05
48                                    -9.5696945356334672e-04
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50                                     2.6840379081940796e-03
51                                    -1.8997517610235383e-04
52                                     7.3458373360352252e-05
53                                     1.6161004105691153e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 55
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.596493326018    3.413662887030    2.986013587327
              C     -3.522188176074    4.991087959742    2.777016774339
              C     -1.324994664053    4.500940431885    4.185875285370
              C     -1.243582671028    2.394795990810    5.802524783578
              C     -3.326339682358    0.833249591638    6.003574525521
              C     -5.500502414643    1.334609715773    4.595767249360
              H     -7.285315876818    3.797500189012    1.900782286435
              H     -7.120574734452    0.097255809684    4.759375176799
              H     -3.572766905396    6.608021086990    1.524847782658
              H      0.429670837129    1.965254257570    6.896744167024
              H     -3.267722862861   -0.783164013378    7.253159840967
              C      0.747426037455    6.234627056981    3.878615044039
              N      2.927575560343    6.188979441287    5.239200258350
              H      3.155558683291    4.935668071880    6.669981521316
              H      3.910293238152    7.822668276714    5.437483485867
              H      0.398476822397    7.975599660751    2.858878619468
              H      2.832180830871    4.075117887654   -0.941874758782
              Cu     3.591193265623    4.732948295991    1.707023008688
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 55
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1318744559739535e-01
1                                     -1.9420310225372539e-01
2                                      2.0837815948572391e-01
3                                     -1.9002734421604472e-01
4                                     -1.2563275060805168e-01
5                                     -9.6014185527844909e-02
6                                      1.5844708519124473e-01
7                                      1.6235485873326971e-01
8                                      1.5932383665330863e-01
9                                      1.4338300820878369e-01
10                                     1.5821955482160366e-01
11                                     1.5614917443770082e-02
12                                    -2.1568190958854938e-01
13                                     3.1714620689174289e-01
14                                     3.2478957627113703e-01
15                                     2.1068116277649940e-01
16                                    -1.3214595042008170e-01
17                                     2.0855432173493327e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 55
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1178381021779948e-01
1                                     -5.3199823255889456e-02
2                                     -1.3874633002516035e-01
3                                     -6.4341024081458364e-02
4                                     -1.1026551506698645e-01
5                                     -8.2941265618775795e-02
6                                      1.5865697799333423e-01
7                                      1.5899846328943290e-01
8                                      1.6493389724283136e-01
9                                      1.5943756161725464e-01
10                                     1.5850836172072003e-01
11                                    -1.3096839093261980e-01
12                                     1.5134490121685573e-01
13                                     2.1864710350791838e-01
14                                     2.2849733249005133e-01
15                                     1.9058704135407711e-01
16                                    -1.8141670020833423e-01
17                                     2.8405121897481322e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 55
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4391766355728308e+00
1                                      1.3724836203615047e+00
2                                      9.6858335882795543e-01
3                                      1.2869902197797498e+00
4                                      9.6396687126505731e-01
5                                      1.2446142563345259e+00
6                                      1.1182168447117635e+00
7                                      1.4720141487297862e+00
8                                      9.6473925463943955e-01
9                                      1.3545176586485663e+00
10                                     9.6455853223643817e-01
11                                     9.6040260374622999e-01
12                                     1.1841422554234582e+00
13                                     9.2213331225137840e-01
14                                     5.5835361523911631e-01
15                                     8.7640099005252581e-01
16                                     8.7485837134308952e-01
17                                     3.0551431399472617e-01
18                                     9.0781661545907721e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131874455973936e+00
1                                      6.1942031022537227e+00
2                                      5.7916218405142752e+00
3                                      6.1900273442160412e+00
4                                      6.1256327506080552e+00
5                                      6.0960141855278485e+00
6                                      8.4155291480875571e-01
7                                      8.3764514126673029e-01
8                                      8.4067616334669149e-01
9                                      8.5661699179121631e-01
10                                     8.4178044517839612e-01
11                                     5.9843850825562352e+00
12                                     7.2156819095885467e+00
13                                     6.8285379310825722e-01
14                                     6.7521042372886320e-01
15                                     7.8931883722350071e-01
16                                     1.1321459504200815e+00
17                                     2.8791445678265077e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1318744559739358e-01
1                                     -1.9420310225372273e-01
2                                      2.0837815948572480e-01
3                                     -1.9002734421604117e-01
4                                     -1.2563275060805523e-01
5                                     -9.6014185527848461e-02
6                                      1.5844708519124429e-01
7                                      1.6235485873326971e-01
8                                      1.5932383665330851e-01
9                                      1.4338300820878369e-01
10                                     1.5821955482160388e-01
11                                     1.5614917443764753e-02
12                                    -2.1568190958854672e-01
13                                     3.1714620689174278e-01
14                                     3.2478957627113680e-01
15                                     2.1068116277649929e-01
16                                    -1.3214595042008148e-01
17                                     2.0855432173492261e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8791520212006549e+00
1                                      3.9845546526051621e+00
2                                      3.6127422715040209e+00
3                                      3.9339944088134580e+00
4                                      3.9147408855697599e+00
5                                      3.8850756124425043e+00
6                                      9.6292899957679068e-01
7                                      9.5999740835380987e-01
8                                      9.6777454085059433e-01
9                                      9.7628287442037798e-01
10                                     9.6330801112595432e-01
11                                     3.9252628334000796e+00
12                                     3.3567727073669182e+00
13                                     9.0617085995957058e-01
14                                     8.9909574688802563e-01
15                                     9.6387264098021341e-01
16                                     9.9737246878593666e-01
17                                     1.9156453815312204e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8791520212005128e+00
1                                      3.9845546526050182e+00
2                                      3.6127422715038566e+00
3                                      3.9339944088134704e+00
4                                      3.9147408855698078e+00
5                                      3.8850756124423524e+00
6                                      9.6292899957675715e-01
7                                      9.5999740835378433e-01
8                                      9.6777454085058356e-01
9                                      9.7628287442039796e-01
10                                     9.6330801112597331e-01
11                                     3.9252628333999509e+00
12                                     3.3567727073669165e+00
13                                     9.0617085995957636e-01
14                                     8.9909574688802918e-01
15                                     9.6387264098018743e-01
16                                     9.9737246878595509e-01
17                                     1.9156453815312915e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 55
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671076963331091e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 55
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671076963331091e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8820762716444477e+01
   &eCorr [&Type "Double"]      -3.8540170527657889e+00
   &eXC [&Type "Double"]      -9.2674779769210261e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 55
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8993448999999997e-02
   &NPoints [&Type "Integer"] 1676
   &SurfaceArea [&Type "Double"]       6.3338174296299997e+02
$End
$SCF_Timings
   &GeometryIndex 55
   &TOTAL [&Type "Double"]       7.2107250000000009e+00
   &PREP [&Type "Double"]       1.1352679999999999e+00
   &FOCK [&Type "Double"]       4.5908440000000006e+00
   &DENS [&Type "Double"]       3.9969999999999395e-02
   &ETOT [&Type "Double"]       8.6056299999999997e-01
   &POP [&Type "Double"]       2.6374999999999993e-01
   &TRAFO [&Type "Double"]       4.3831000000000842e-02
   &DIIS [&Type "Double"]       5.6078999999999990e-02
   &SOSCF [&Type "Double"]       2.5816900000000009e-01
   &XC [&Type "Double"]       8.6584500000000020e-01
   &FOCKSTART [&Type "Double"]       1.8658999999999981e-02
   &SOLV [&Type "Double"]       7.2355299999999945e-01
   &SOLV_INIT [&Type "Double"]       1.2254000000000009e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.9689999999998022e-02
   &INT_DENS [&Type "Double"]       5.6615999999999556e-02
   &INT_DENSIO [&Type "Double"]       7.7865241799999990e+02
   &INT_FUNC [&Type "Double"]       5.1760000000000694e-03
   &INT_POT [&Type "Double"]       6.7804000000001530e-02
   &INT_POTIO [&Type "Double"]       1.7649999999997945e-03
   &INT_SUM [&Type "Double"]       3.4799999999934883e-04
   &SPLITRIJ [&Type "Double"]       2.5704499999999908e-01
   &COSX [&Type "Double"]       3.5111430000000006e+00
$End
$VdW_Correction
   &GeometryIndex 55
   &vdW [&Type "Double"]      -3.5198421327246397e-02
$End
$Single_Point_Data
   &GeometryIndex 55
   &FinalEnergy [&Type "Double"]      -1.9671428947544364e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 55
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8762786799179190e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6418735346502885e+01
1                                      3.3749154343906480e+00
2                                     -5.2261630930090073e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5289699575687994e+01
1                                     -2.0250442029152671e+00
2                                      7.5012685699497865e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.1290357708148910e+00
1                                      1.3498712314753809e+00
2                                      2.2751054769407792e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 56
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.593442387183    3.412371101788    2.982400344923
              C     -3.518698125539    4.989200680459    2.773266961499
              C     -1.322417444363    4.499803097976    4.183810203576
              C     -1.242409794841    2.395081523368    5.802384257888
              C     -3.325597530732    0.834124655407    6.003550606022
              C     -5.498818890590    1.334689153793    4.594006377640
              H     -7.281550977155    3.795615698305    1.895848352662
              H     -7.119237579369    0.097804068592    4.757730158737
              H     -3.568221925264    6.605075716806    1.519689039203
              H      0.430093846597    1.966177487332    6.898000650658
              H     -3.268054144871   -0.781202724063    7.254591373125
              C      0.750479610438    6.232891298486    3.876386334576
              N      2.931108500726    6.188198121512    5.240237214906
              H      3.159024215405    4.936290321407    6.672258693521
              H      3.914620063528    7.821527231471    5.437549682882
              H      0.402862994328    7.973182784897    2.855031044601
              H      2.796455696660    4.086599500163   -0.922197342816
              Cu     3.585697833786    4.731392880315    1.710444684721
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 56
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1317703412017988e-01
1                                     -1.9504362952589105e-01
2                                      2.1084301651910664e-01
3                                     -1.9062918566671616e-01
4                                     -1.2565636377764555e-01
5                                     -9.6486886681971917e-02
6                                      1.5830781823610729e-01
7                                      1.6218348086780743e-01
8                                      1.5912893720932864e-01
9                                      1.4324596021324987e-01
10                                     1.5808361579627306e-01
11                                     1.4043326993061100e-02
12                                    -2.1773873679596978e-01
13                                     3.1684991495515069e-01
14                                     3.2441873824868950e-01
15                                     2.0985824532339281e-01
16                                    -1.3404161521393876e-01
17                                     2.1581039741956332e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 56
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1198815051856581e-01
1                                     -5.3518257881945530e-02
2                                     -1.3886582782549883e-01
3                                     -6.4665238854696661e-02
4                                     -1.1051055266615961e-01
5                                     -8.3413800098625757e-02
6                                      1.5859695727791712e-01
7                                      1.5891450439061250e-01
8                                      1.6486827418516325e-01
9                                      1.5938166717792235e-01
10                                     1.5844468954807545e-01
11                                    -1.3221530583482277e-01
12                                     1.5004524476946912e-01
13                                     2.1840548309954433e-01
14                                     2.2821746227699902e-01
15                                     1.9050440666526769e-01
16                                    -1.8039843857360616e-01
17                                     2.8819688286236911e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 56
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4391389934460388e+00
1                                      1.3724828675315091e+00
2                                      9.6867211895652239e-01
3                                      1.2876144545647108e+00
4                                      9.6406154750705275e-01
5                                      1.2453328658273428e+00
6                                      1.1154786021913534e+00
7                                      1.4716339220441244e+00
8                                      9.6479222666258480e-01
9                                      1.3548381363181088e+00
10                                     9.6462781620299531e-01
11                                     9.6047715880269757e-01
12                                     1.1824874151165570e+00
13                                     9.2253320539070460e-01
14                                     5.6387439241516968e-01
15                                     8.7660134636061804e-01
16                                     8.7512455293833558e-01
17                                     3.0593244381650164e-01
18                                     9.0619387404246421e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131770341201790e+00
1                                      6.1950436295258848e+00
2                                      5.7891569834808934e+00
3                                      6.1906291856667170e+00
4                                      6.1256563637776447e+00
5                                      6.0964868866819764e+00
6                                      8.4169218176389293e-01
7                                      8.3781651913219268e-01
8                                      8.4087106279067081e-01
9                                      8.5675403978674991e-01
10                                     8.4191638420372650e-01
11                                     5.9859566730069353e+00
12                                     7.2177387367959707e+00
13                                     6.8315008504484931e-01
14                                     6.7558126175131017e-01
15                                     7.9014175467660697e-01
16                                     1.1340416152139388e+00
17                                     2.8784189602580465e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1317703412017899e-01
1                                     -1.9504362952588483e-01
2                                      2.1084301651910664e-01
3                                     -1.9062918566671705e-01
4                                     -1.2565636377764466e-01
5                                     -9.6486886681976358e-02
6                                      1.5830781823610707e-01
7                                      1.6218348086780732e-01
8                                      1.5912893720932919e-01
9                                      1.4324596021325009e-01
10                                     1.5808361579627350e-01
11                                     1.4043326993064653e-02
12                                    -2.1773873679597067e-01
13                                     3.1684991495515069e-01
14                                     3.2441873824868983e-01
15                                     2.0985824532339303e-01
16                                    -1.3404161521393876e-01
17                                     2.1581039741953489e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8790229956925568e+00
1                                      3.9857042361235369e+00
2                                      3.6075198829368178e+00
3                                      3.9347315614733063e+00
4                                      3.9145141304998230e+00
5                                      3.8851481202253906e+00
6                                      9.6294904029763606e-01
7                                      9.6003922455371282e-01
8                                      9.6783841665680148e-01
9                                      9.7631785905881863e-01
10                                     9.6333504716644347e-01
11                                     3.9279120077339726e+00
12                                     3.3556599824194109e+00
13                                     9.0648741260621168e-01
14                                     8.9947173133607805e-01
15                                     9.6485250418378166e-01
16                                     9.9790082771932731e-01
17                                     1.9194587985966507e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8790229956925719e+00
1                                      3.9857042361235422e+00
2                                      3.6075198829368924e+00
3                                      3.9347315614735869e+00
4                                      3.9145141305000033e+00
5                                      3.8851481202254066e+00
6                                      9.6294904029766082e-01
7                                      9.6003922455372548e-01
8                                      9.6783841665681414e-01
9                                      9.7631785905887003e-01
10                                     9.6333504716646567e-01
11                                     3.9279120077341423e+00
12                                     3.3556599824195406e+00
13                                     9.0648741260623233e-01
14                                     8.9947173133608982e-01
15                                     9.6485250418382984e-01
16                                     9.9790082771932531e-01
17                                     1.9194587985966862e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
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15                                     0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 56
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671075924396973e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 56
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671075924396973e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8821421728702262e+01
   &eCorr [&Type "Double"]      -3.8541800700307296e+00
   &eXC [&Type "Double"]      -9.2675601798732998e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 56
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8865924999999993e-02
   &NPoints [&Type "Integer"] 1675
   &SurfaceArea [&Type "Double"]       6.3304763646799995e+02
$End
$SCF_Timings
   &GeometryIndex 56
   &TOTAL [&Type "Double"]       1.7849733999999998e+01
   &PREP [&Type "Double"]       1.3286810000000000e+00
   &FOCK [&Type "Double"]       1.3216128000000001e+01
   &DENS [&Type "Double"]       1.2531899999999929e-01
   &ETOT [&Type "Double"]       6.8636999999997617e-02
   &POP [&Type "Double"]       1.7862099999999970e-01
   &TRAFO [&Type "Double"]       4.1700999999999766e-02
   &DIIS [&Type "Double"]       5.1293999999999951e-02
   &SOSCF [&Type "Double"]       4.0491600000000227e-01
   &XC [&Type "Double"]       6.7867839999999964e+00
   &FOCKSTART [&Type "Double"]       5.5562000000001222e-02
   &SOLV [&Type "Double"]       9.4139300000000059e-01
   &SOLV_INIT [&Type "Double"]       1.0376800000000008e-01
   &INT_PREP [&Type "Double"]       4.0000000001150227e-06
   &INT_BF [&Type "Double"]       9.6899000000018720e-02
   &INT_DENS [&Type "Double"]       9.7813999999997403e-02
   &INT_DENSIO [&Type "Double"]       3.4045476719999997e+03
   &INT_FUNC [&Type "Double"]       8.6170000000005409e-03
   &INT_POT [&Type "Double"]       9.4095999999980862e-02
   &INT_POTIO [&Type "Double"]       4.0720000000002976e-03
   &INT_SUM [&Type "Double"]       1.7352200000000151e-01
   &SPLITRIJ [&Type "Double"]       5.7773000000000008e-01
   &COSX [&Type "Double"]       5.5696810000000028e+00
$End
$VdW_Correction
   &GeometryIndex 56
   &vdW [&Type "Double"]      -3.5224073396722802e-02
$End
$Single_Point_Data
   &GeometryIndex 56
   &FinalEnergy [&Type "Double"]      -1.9671428165130940e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 56
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.2884329852153486e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.8562367229332461e-06
1                                      6.7756443825011702e-07
2                                     -1.4143121218264867e-05
3                                     -2.9451156317680154e-05
4                                     -7.0023401798674820e-06
5                                     -5.7276708215174750e-05
6                                      1.5518959396443278e-04
7                                      5.9026978347493927e-05
8                                     -1.0087172594531561e-04
9                                     -1.8323314914794214e-05
10                                    -6.1202478934983037e-05
11                                     3.5694927125050303e-05
12                                     5.9086255432582498e-05
13                                     1.2143364038932729e-05
14                                     2.7929235279230990e-05
15                                    -4.7114428532444891e-06
16                                     1.2873842613685772e-05
17                                    -2.0778506830792047e-05
18                                     9.2950571576023663e-06
19                                    -2.0831810786398758e-05
20                                    -1.3268179336672312e-05
21                                     9.3439461547757381e-06
22                                    -1.0872729963782982e-05
23                                    -4.7185676194234567e-06
24                                     2.9696986046911502e-07
25                                    -1.1718863219707274e-05
26                                    -1.2992978901085869e-05
27                                    -4.1811720589382567e-06
28                                     8.3312431877943230e-06
29                                     1.4427277585966165e-05
30                                     1.3615385371698987e-06
31                                     9.3680463739491643e-06
32                                     1.0227495483637242e-05
33                                     7.8311582765620120e-04
34                                    -1.2490111874471780e-03
35                                    -2.7273229418646201e-03
36                                     2.3577553921482901e-04
37                                    -1.1977569009034638e-04
38                                    -2.1656927698708456e-04
39                                     7.2658439814413101e-05
40                                    -1.1562920920742939e-05
41                                     1.3135888810356588e-05
42                                     5.8674131950682383e-05
43                                     1.2203038960307275e-05
44                                    -8.9620870489766965e-06
45                                     4.0553076875195645e-05
46                                    -2.6597961679543022e-05
47                                    -1.0314429078352532e-04
48                                    -7.7197082527859066e-04
49                                     1.4488282712742195e-03
50                                     3.8323267309439877e-03
51                                    -5.9285626536837431e-04
52                                    -4.4876928599512614e-05
53                                    -6.5369321752248874e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 57
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.593421005470    3.412176239027    2.982538899547
              C     -3.518484205664    4.988743978793    2.772973577807
              C     -1.322098496668    4.499262300703    4.183193016720
              C     -1.242343481976    2.395008026187    5.802245482185
              C     -3.325794009833    0.834364573952    6.004027503265
              C     -5.499042519328    1.334852716330    4.594613069125
              H     -7.281564452979    3.795450347232    1.896032134798
              H     -7.119677649553    0.098310656063    4.758852608933
              H     -3.567891926052    6.604325833243    1.519014103134
              H      0.430166440480    1.966196413575    6.897878853173
              H     -3.268372716759   -0.780619326123    7.255528595455
              C      0.751198418668    6.232289795240    3.875545012244
              N      2.930705982001    6.187669687227    5.240407407580
              H      3.157480974837    4.935516620164    6.672291814763
              H      3.913351977007    7.821289964777    5.438891416868
              H      0.403391454215    7.973219271491    2.855433611619
              H      2.797157056650    4.088750893277   -0.924276396276
              Cu     3.587132121985    4.732014606854    1.709797927384
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 57
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1316165864840411e-01
1                                     -1.9511397629309712e-01
2                                      2.1049673074832587e-01
3                                     -1.9054353091574683e-01
4                                     -1.2573576741380066e-01
5                                     -9.6535568867091470e-02
6                                      1.5829847722002954e-01
7                                      1.6217742440466176e-01
8                                      1.5911918512222045e-01
9                                      1.4320422360379204e-01
10                                     1.5806992824907828e-01
11                                     1.4479030804336546e-02
12                                    -2.1782771729549211e-01
13                                     3.1680745428380863e-01
14                                     3.2439430967799754e-01
15                                     2.0981680438486183e-01
16                                    -1.3438492611647890e-01
17                                     2.1643957705105166e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 57
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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0                                     -1.1198880590444205e-01
1                                     -5.3579917827007328e-02
2                                     -1.3882464106478309e-01
3                                     -6.4713702461200562e-02
4                                     -1.1051160584617303e-01
5                                     -8.3485075816827958e-02
6                                      1.5859135460651319e-01
7                                      1.5891215534027747e-01
8                                      1.6486135907325827e-01
9                                      1.5936155910904604e-01
10                                     1.5843908695030950e-01
11                                    -1.3234292049947616e-01
12                                     1.5012704219783846e-01
13                                     2.1838585092820839e-01
14                                     2.2821467452333277e-01
15                                     1.9048344214135304e-01
16                                    -1.8029265838470954e-01
17                                     2.8836280293457506e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 57
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4391266303063921e+00
1                                      1.3724763407541865e+00
2                                      9.6866645807311413e-01
3                                      1.2877469194519320e+00
4                                      9.6408049447319555e-01
5                                      1.2454527549635412e+00
6                                      1.1153968390126328e+00
7                                      1.4715333063140128e+00
8                                      9.6479731000863167e-01
9                                      1.3549649648383637e+00
10                                     9.6462880764074210e-01
11                                     9.6047408029704306e-01
12                                     1.1824984438470747e+00
13                                     9.2260636832911558e-01
14                                     5.6355461424624009e-01
15                                     8.7663123555937850e-01
16                                     8.7514837048890559e-01
17                                     3.0599072305750685e-01
18                                     9.0600390937196984e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131616586484032e+00
1                                      6.1951139762930980e+00
2                                      5.7895032692516768e+00
3                                      6.1905435309157495e+00
4                                      6.1257357674138024e+00
5                                      6.0965355688670915e+00
6                                      8.4170152277997023e-01
7                                      8.3782257559533835e-01
8                                      8.4088081487777910e-01
9                                      8.5679577639620819e-01
10                                     8.4193007175092238e-01
11                                     5.9855209691956608e+00
12                                     7.2178277172954921e+00
13                                     6.8319254571619115e-01
14                                     6.7560569032200246e-01
15                                     7.9018319561513795e-01
16                                     1.1343849261164789e+00
17                                     2.8783560422948955e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1316165864840322e-01
1                                     -1.9511397629309801e-01
2                                      2.1049673074832320e-01
3                                     -1.9054353091574949e-01
4                                     -1.2573576741380244e-01
5                                     -9.6535568867091470e-02
6                                      1.5829847722002977e-01
7                                      1.6217742440466165e-01
8                                      1.5911918512222090e-01
9                                      1.4320422360379181e-01
10                                     1.5806992824907762e-01
11                                     1.4479030804339210e-02
12                                    -2.1782771729549211e-01
13                                     3.1680745428380885e-01
14                                     3.2439430967799754e-01
15                                     2.0981680438486205e-01
16                                    -1.3438492611647890e-01
17                                     2.1643957705104455e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8789981184364049e+00
1                                      3.9857256392921858e+00
2                                      3.6080242745423448e+00
3                                      3.9346064477891174e+00
4                                      3.9146216295501546e+00
5                                      3.8851836255992076e+00
6                                      9.6295021344923659e-01
7                                      9.6004266809170979e-01
8                                      9.6783402529425966e-01
9                                      9.7632011635763005e-01
10                                     9.6333925704802115e-01
11                                     3.9275697813924229e+00
12                                     3.3557366121919205e+00
13                                     9.0654043137248874e-01
14                                     8.9950232135375718e-01
15                                     9.6479690059274237e-01
16                                     9.9781752694416492e-01
17                                     1.9190292741315034e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8789981184366793e+00
1                                      3.9857256392923031e+00
2                                      3.6080242745422035e+00
3                                      3.9346064477891591e+00
4                                      3.9146216295499965e+00
5                                      3.8851836255991650e+00
6                                      9.6295021344930087e-01
7                                      9.6004266809167560e-01
8                                      9.6783402529428331e-01
9                                      9.7632011635764115e-01
10                                     9.6333925704798951e-01
11                                     3.9275697813922372e+00
12                                     3.3557366121918655e+00
13                                     9.0654043137248419e-01
14                                     8.9950232135374930e-01
15                                     9.6479690059273682e-01
16                                     9.9781752694416559e-01
17                                     1.9190292741315389e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 57
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671075759592736e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 57
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671075759592736e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8821504235015979e+01
   &eCorr [&Type "Double"]      -3.8541752417482824e+00
   &eXC [&Type "Double"]      -9.2675679476764259e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 57
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8875620999999997e-02
   &NPoints [&Type "Integer"] 1675
   &SurfaceArea [&Type "Double"]       6.3305316780099997e+02
$End
$SCF_Timings
   &GeometryIndex 57
   &TOTAL [&Type "Double"]       6.6261559999999999e+00
   &PREP [&Type "Double"]       1.2148680000000001e+00
   &FOCK [&Type "Double"]       5.1760160000000006e+00
   &DENS [&Type "Double"]       5.9020999999999546e-02
   &ETOT [&Type "Double"]       3.3562000000000314e-02
   &POP [&Type "Double"]       2.5041899999999995e-01
   &TRAFO [&Type "Double"]       5.7451999999999614e-02
   &DIIS [&Type "Double"]       6.7970000000000308e-02
   &SOSCF [&Type "Double"]       2.2834799999999955e-01
   &XC [&Type "Double"]       1.0952660000000001e+00
   &FOCKSTART [&Type "Double"]       2.0209999999999839e-02
   &SOLV [&Type "Double"]       5.4643100000000011e-01
   &SOLV_INIT [&Type "Double"]       1.2085599999999996e-01
   &INT_BF [&Type "Double"]       6.6768000000001937e-02
   &INT_DENS [&Type "Double"]       6.5099999999997049e-02
   &INT_DENSIO [&Type "Double"]       9.5663623599999983e+02
   &INT_FUNC [&Type "Double"]       5.7100000000045448e-03
   &INT_POT [&Type "Double"]       7.0318999999995135e-02
   &INT_POTIO [&Type "Double"]       2.1529999999985172e-03
   &INT_SUM [&Type "Double"]       4.3300000000012773e-04
   &SPLITRIJ [&Type "Double"]       3.0879400000000023e-01
   &COSX [&Type "Double"]       3.8712750000000007e+00
$End
$VdW_Correction
   &GeometryIndex 57
   &vdW [&Type "Double"]      -3.5222337271466730e-02
$End
$Single_Point_Data
   &GeometryIndex 57
   &FinalEnergy [&Type "Double"]      -1.9671427982965452e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 57
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8670482435302667e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6449262738515969e+01
1                                      3.3596218223902148e+00
2                                     -5.2481455742668732e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5286062849236666e+01
1                                     -2.0167945474297984e+00
2                                      7.4984225700904954e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.1631998892793032e+00
1                                      1.3428272749604164e+00
2                                      2.2502769958236222e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 58
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.590408751889    3.410888608302    2.978954277906
              C     -3.515032384750    4.986857462303    2.769235504597
              C     -1.319546488671    4.498120791177    4.181115196643
              C     -1.241182954454    2.395287399324    5.802083063511
              C     -3.325064805899    0.835237058962    6.003998651015
              C     -5.497385181761    1.334934806887    4.592872633783
              H     -7.277848249260    3.793573817347    1.891146022306
              H     -7.118367088350    0.098864345079    4.757240969453
              H     -3.563394804095    6.601382216149    1.513872891680
              H      0.430587380447    1.967109369454    6.899093405302
              H     -3.268707125494   -0.778661908535    7.256948581462
              C      0.754227087701    6.230545752910    3.873285341286
              N      2.934243436192    6.186874247270    5.241390262985
              H      3.160964534851    4.936120219456    6.674506636331
              H      3.917685626340    7.820134306559    5.438897276132
              H      0.407739915807    7.970794592523    2.851562378013
              H      2.761717627099    4.100299807177   -0.904378227209
              Cu     3.581666187746    4.730459705669    1.713163773127
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 58
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1313150690663853e-01
1                                     -1.9600267925161496e-01
2                                      2.1320129458859416e-01
3                                     -1.9125512033355196e-01
4                                     -1.2568586762247680e-01
5                                     -9.7023035125700652e-02
6                                      1.5818215176565054e-01
7                                      1.6200628865754108e-01
8                                      1.5891701371280109e-01
9                                      1.4303827241160816e-01
10                                     1.5791904216387831e-01
11                                     1.2728065437062952e-02
12                                    -2.1990817151516939e-01
13                                     3.1654008118771826e-01
14                                     3.2402620195607001e-01
15                                     2.0900314969620570e-01
16                                    -1.3633389672249163e-01
17                                     2.2377871590014564e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 58
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1219537703980453e-01
1                                     -5.3879914390682515e-02
2                                     -1.3894540640996844e-01
3                                     -6.5030413279665744e-02
4                                     -1.1075777963092559e-01
5                                     -8.3942004001555048e-02
6                                      1.5853090283023163e-01
7                                      1.5882709814955809e-01
8                                      1.6479498219002009e-01
9                                      1.5930688045727392e-01
10                                     1.5837497425132785e-01
11                                    -1.3359583263460895e-01
12                                     1.4879639596819860e-01
13                                     2.1814926409980928e-01
14                                     2.2793859939680694e-01
15                                     1.9040643374302924e-01
16                                    -1.7927569033011159e-01
17                                     2.9249688663066209e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 58
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4391619393319941e+00
1                                      1.3725467647525591e+00
2                                      9.6868947719734411e-01
3                                      1.2882619256734953e+00
4                                      9.6419147006334960e-01
5                                      1.2460591771233394e+00
6                                      1.1125978066357305e+00
7                                      1.4711562206986748e+00
8                                      9.6490281708366010e-01
9                                      1.3553346714499375e+00
10                                     9.6471165246768797e-01
11                                     9.6053582365244772e-01
12                                     1.1808563633001952e+00
13                                     9.2301839338810443e-01
14                                     5.6909347470448823e-01
15                                     8.7680439908046615e-01
16                                     8.7541295163383359e-01
17                                     3.0633913405770946e-01
18                                     9.0433580544553060e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131315069066430e+00
1                                      6.1960026792516176e+00
2                                      5.7867987054114103e+00
3                                      6.1912551203335573e+00
4                                      6.1256858676224741e+00
5                                      6.0970230351257015e+00
6                                      8.4181784823434946e-01
7                                      8.3799371134245915e-01
8                                      8.4108298628719913e-01
9                                      8.5696172758839206e-01
10                                     8.4208095783612191e-01
11                                     5.9872719345629370e+00
12                                     7.2199081715151747e+00
13                                     6.8345991881228207e-01
14                                     6.7597379804393021e-01
15                                     7.9099685030379452e-01
16                                     1.1363338967224919e+00
17                                     2.8776221284099851e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1313150690664298e-01
1                                     -1.9600267925161763e-01
2                                      2.1320129458858972e-01
3                                     -1.9125512033355729e-01
4                                     -1.2568586762247413e-01
5                                     -9.7023035125701540e-02
6                                      1.5818215176565054e-01
7                                      1.6200628865754085e-01
8                                      1.5891701371280087e-01
9                                      1.4303827241160794e-01
10                                     1.5791904216387809e-01
11                                     1.2728065437062952e-02
12                                    -2.1990817151517472e-01
13                                     3.1654008118771793e-01
14                                     3.2402620195606979e-01
15                                     2.0900314969620548e-01
16                                    -1.3633389672249185e-01
17                                     2.2377871590014919e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8789027789982580e+00
1                                      3.9870225188423776e+00
2                                      3.6022888597386888e+00
3                                      3.9353806630209647e+00
4                                      3.9144253763476158e+00
5                                      3.8854176866094843e+00
6                                      9.6296384226492882e-01
7                                      9.6008623611837851e-01
8                                      9.6790737706033114e-01
9                                      9.7638627574361869e-01
10                                     9.6336589495553759e-01
11                                     3.9303173781010727e+00
12                                     3.3545419950003428e+00
13                                     9.0682954001927230e-01
14                                     8.9987526852973321e-01
15                                     9.6578697687138648e-01
16                                     9.9833397000787194e-01
17                                     1.9226233011270466e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8789027789984054e+00
1                                      3.9870225188425632e+00
2                                      3.6022888597387315e+00
3                                      3.9353806630210606e+00
4                                      3.9144253763475936e+00
5                                      3.8854176866093866e+00
6                                      9.6296384226500742e-01
7                                      9.6008623611839927e-01
8                                      9.6790737706040231e-01
9                                      9.7638627574358394e-01
10                                     9.6336589495551861e-01
11                                     3.9303173781012291e+00
12                                     3.3545419950003161e+00
13                                     9.0682954001927241e-01
14                                     8.9987526852974176e-01
15                                     9.6578697687145043e-01
16                                     9.9833397000786217e-01
17                                     1.9226233011271248e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 58
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671074264727331e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 58
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671074264727331e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8822242833030259e+01
   &eCorr [&Type "Double"]      -3.8543402589146556e+00
   &eXC [&Type "Double"]      -9.2676583091944920e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 58
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8752206999999995e-02
   &NPoints [&Type "Integer"] 1674
   &SurfaceArea [&Type "Double"]       6.3269925809599999e+02
$End
$SCF_Timings
   &GeometryIndex 58
   &TOTAL [&Type "Double"]       1.1564161000000000e+01
   &PREP [&Type "Double"]       1.3985080000000001e+00
   &FOCK [&Type "Double"]       9.8279760000000032e+00
   &DENS [&Type "Double"]       1.1646399999999879e-01
   &ETOT [&Type "Double"]       6.9643999999998929e-02
   &POP [&Type "Double"]       1.8389099999999914e-01
   &TRAFO [&Type "Double"]       4.1907000000000139e-02
   &DIIS [&Type "Double"]       5.1108000000000153e-02
   &SOSCF [&Type "Double"]       4.1493299999999866e-01
   &XC [&Type "Double"]       1.9392140000000015e+00
   &FOCKSTART [&Type "Double"]       2.8714000000000128e-02
   &SOLV [&Type "Double"]       1.2248329999999981e+00
   &SOLV_INIT [&Type "Double"]       1.0317799999999999e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       9.5346999999998516e-02
   &INT_DENS [&Type "Double"]       9.6298000000004436e-02
   &INT_DENSIO [&Type "Double"]       3.0081836979999994e+03
   &INT_FUNC [&Type "Double"]       8.6729999999830554e-03
   &INT_POT [&Type "Double"]       8.9689000000001684e-02
   &INT_POTIO [&Type "Double"]       4.7609999999926877e-03
   &INT_SUM [&Type "Double"]       1.2570000000016179e-03
   &SPLITRIJ [&Type "Double"]       6.0617700000000019e-01
   &COSX [&Type "Double"]       6.4019640000000004e+00
$End
$VdW_Correction
   &GeometryIndex 58
   &vdW [&Type "Double"]      -3.5248120929362359e-02
$End
$Single_Point_Data
   &GeometryIndex 58
   &FinalEnergy [&Type "Double"]      -1.9671426745936624e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 58
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.4567392422793289e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.1360709614152459e-05
1                                      4.6956465904395646e-06
2                                     -2.2951355067254398e-05
3                                     -7.3129573171156707e-05
4                                      1.8263577154204594e-05
5                                     -9.4719884309257710e-05
6                                      3.8318813543522214e-04
7                                      8.7044767226990451e-05
8                                     -2.5332295791593754e-04
9                                     -4.4713010758470927e-05
10                                    -1.4063438331363267e-04
11                                     8.3649857251328393e-05
12                                     1.1884391336943563e-04
13                                     2.5440720684211907e-05
14                                     5.0569534744185059e-05
15                                    -6.7879424898765767e-06
16                                     4.0406995743921473e-05
17                                    -4.0463891743798421e-05
18                                     1.0300602387590201e-05
19                                    -2.2170131105826133e-05
20                                    -1.4622139760246016e-05
21                                     7.8145577662571753e-06
22                                    -1.0366411357099170e-05
23                                    -2.9704859165733057e-06
24                                     6.0324772673214745e-07
25                                    -1.4230143468357885e-05
26                                    -1.2531119919692970e-05
27                                    -6.7325163642783104e-06
28                                     1.1102753241613536e-05
29                                     1.1622619339138546e-05
30                                     6.6069100879631418e-07
31                                     1.0354760911647834e-05
32                                     9.2772915236077164e-06
33                                     4.3325401976697408e-04
34                                    -1.3169306746596493e-03
35                                    -2.8540303346182034e-03
36                                     3.5663669549774519e-04
37                                    -1.8638663816214577e-04
38                                    -2.9790523936981721e-04
39                                     1.6337295515649329e-04
40                                    -2.6986143021299368e-05
41                                     8.3610974665600745e-06
42                                     1.2737521563537543e-04
43                                    -1.4589008741026124e-05
44                                    -3.0436631780633537e-05
45                                     1.1440297232191431e-04
46                                    -7.1296125099986349e-05
47                                    -2.1152630926074773e-04
48                                    -5.5817288380931589e-04
49                                     1.7516683263792754e-03
50                                     4.9827578394441366e-03
51                                    -1.0155564330887018e-03
52                                    -1.4538838474430218e-04
53                                    -1.3107580244199270e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 59
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.590494964803    3.410597680556    2.979381042519
              C     -3.514777570305    4.986098176864    2.768861601561
              C     -1.319152955098    4.497339546972    4.180224724311
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              H      2.763623216975    4.104067431459   -0.908185878024
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$SCF_Energy
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                                                         0

0                                     -1.9671074416550075e+03
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0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Energy
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                                                         0

0                                     -1.9671074654114425e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$Geometry
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$DFT_Energy
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38                                    -2.8562584181532195e-04
39                                    -8.5643194235629039e-05
40                                    -7.7660180666375752e-06
41                                    -1.6458886067223294e-05
42                                    -7.7349734273481665e-05
43                                     5.3352827762067386e-05
44                                    -2.7908615178969714e-07
45                                    -2.9628328926331723e-05
46                                     6.1064527178256449e-05
47                                     1.1854305962433870e-04
48                                    -1.0664535350892834e-03
49                                     1.3384528884581933e-03
50                                     3.2203341451715094e-03
51                                    -2.5264505460695342e-04
52                                     1.0312976081435990e-04
53                                     1.6489577727531136e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 62
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.589866752478    3.411667644210    2.980542105118
              C     -3.512466138863    4.984689570861    2.767691187377
              C     -1.317154794143    4.495113256022    4.178759285828
              C     -1.239765270456    2.393395213457    5.800419697186
              C     -3.325546618434    0.835580743982    6.005221804459
              C     -5.498482189152    1.336790007108    4.596020449876
              H     -7.277447464746    3.795668877078    1.893387112199
              H     -7.120868899787    0.102830899103    4.762435046056
              H     -3.559743019648    6.597655216495    1.510236423853
              H      0.432742150559    1.962224653041    6.895196732453
              H     -3.269281311240   -0.777912216378    7.258727694130
              C      0.760039917675    6.225448583412    3.867702006179
              N      2.932794177685    6.187899783463    5.246224300655
              H      3.150981738422    4.939979087172    6.682841778169
              H      3.909466243266    7.824354180397    5.448816508951
              H      0.409183227227    7.967003069552    2.849707905338
              H      2.754954816690    4.106532435690   -0.920256107453
              Cu     3.592354148985    4.729901593347    1.711314707949
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 62
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1325564155855705e-01
1                                     -1.9619601600926817e-01
2                                      2.1071075293227270e-01
3                                     -1.9088914247006628e-01
4                                     -1.2618169152306269e-01
5                                     -9.7165156165010202e-02
6                                      1.5811227709393316e-01
7                                      1.6191759715999743e-01
8                                      1.5881078839469076e-01
9                                      1.4310958364951143e-01
10                                     1.5786401016498885e-01
11                                     1.6579311972849453e-02
12                                    -2.2250781628122773e-01
13                                     3.1619313071494437e-01
14                                     3.2382919682656364e-01
15                                     2.0826301910563050e-01
16                                    -1.4098840351187203e-01
17                                     2.3179419950358238e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 62
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1224219063490715e-01
1                                     -5.4214650402815145e-02
2                                     -1.3892352040540512e-01
3                                     -6.5336132265922053e-02
4                                     -1.1085385528383807e-01
5                                     -8.4207448908910187e-02
6                                      1.5849444750843156e-01
7                                      1.5879351590206803e-01
8                                      1.6475860482288984e-01
9                                      1.5926403998573013e-01
10                                     1.5833352713521509e-01
11                                    -1.3451368565824318e-01
12                                     1.4891281460510442e-01
13                                     2.1793879774257197e-01
14                                     2.2777276373823119e-01
15                                     1.9024996916824510e-01
16                                    -1.7796248350968558e-01
17                                     2.9373548646120895e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 62
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4390611338148982e+00
1                                      1.3724684286090514e+00
2                                      9.6870495210081453e-01
3                                      1.2890987640296363e+00
4                                      9.6426229491744020e-01
5                                      1.2465895147790089e+00
6                                      1.1121498637540477e+00
7                                      1.4706973289047478e+00
8                                      9.6491033849235874e-01
9                                      1.3558641382592429e+00
10                                     9.6468517826647049e-01
11                                     9.6059521983692020e-01
12                                     1.1801496003425045e+00
13                                     9.2382912578549836e-01
14                                     5.6681044139066605e-01
15                                     8.7706963887166656e-01
16                                     8.7557799960526617e-01
17                                     3.0646081699659056e-01
18                                     9.0161177788927915e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132556415585579e+00
1                                      6.1961960160092628e+00
2                                      5.7892892470677246e+00
3                                      6.1908891424700707e+00
4                                      6.1261816915230609e+00
5                                      6.0971651561650129e+00
6                                      8.4188772290606684e-01
7                                      8.3808240284000202e-01
8                                      8.4118921160530946e-01
9                                      8.5689041635048846e-01
10                                     8.4213598983501103e-01
11                                     5.9834206880271488e+00
12                                     7.2225078162812313e+00
13                                     6.8380686928505541e-01
14                                     6.7617080317343681e-01
15                                     7.9173698089436928e-01
16                                     1.1409884035118720e+00
17                                     2.8768205800496389e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1325564155855794e-01
1                                     -1.9619601600926284e-01
2                                      2.1071075293227537e-01
3                                     -1.9088914247007072e-01
4                                     -1.2618169152306091e-01
5                                     -9.7165156165012867e-02
6                                      1.5811227709393316e-01
7                                      1.6191759715999798e-01
8                                      1.5881078839469054e-01
9                                      1.4310958364951154e-01
10                                     1.5786401016498897e-01
11                                     1.6579311972851229e-02
12                                    -2.2250781628123129e-01
13                                     3.1619313071494459e-01
14                                     3.2382919682656319e-01
15                                     2.0826301910563072e-01
16                                    -1.4098840351187203e-01
17                                     2.3179419950361080e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8788937740979481e+00
1                                      3.9874698381541531e+00
2                                      3.6045814283754005e+00
3                                      3.9345693221316633e+00
4                                      3.9147636362878817e+00
5                                      3.8854447783853701e+00
6                                      9.6297290550192327e-01
7                                      9.6011849145313466e-01
8                                      9.6793925480744236e-01
9                                      9.7629878327463404e-01
10                                     9.6338740050084359e-01
11                                     3.9286955532216314e+00
12                                     3.3539637616352493e+00
13                                     9.0725405842571949e-01
14                                     9.0014448703017624e-01
15                                     9.6585529689211524e-01
16                                     9.9704376005782813e-01
17                                     1.9180171059658164e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8788937740979490e+00
1                                      3.9874698381541149e+00
2                                      3.6045814283752167e+00
3                                      3.9345693221315603e+00
4                                      3.9147636362881233e+00
5                                      3.8854447783856934e+00
6                                      9.6297290550193126e-01
7                                      9.6011849145320660e-01
8                                      9.6793925480747500e-01
9                                      9.7629878327459496e-01
10                                     9.6338740050086080e-01
11                                     3.9286955532215302e+00
12                                     3.3539637616351303e+00
13                                     9.0725405842572160e-01
14                                     9.0014448703017214e-01
15                                     9.6585529689209149e-01
16                                     9.9704376005784900e-01
17                                     1.9180171059659017e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 62
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671074664843127e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 62
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671074664843127e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8821180761381214e+01
   &eCorr [&Type "Double"]      -3.8541715765803461e+00
   &eXC [&Type "Double"]      -9.2675352337961556e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 62
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8809560000000005e-02
   &NPoints [&Type "Integer"] 1673
   &SurfaceArea [&Type "Double"]       6.3297081371299998e+02
$End
$SCF_Timings
   &GeometryIndex 62
   &TOTAL [&Type "Double"]       1.4204921000000002e+01
   &PREP [&Type "Double"]       1.8009920000000001e+00
   &FOCK [&Type "Double"]       8.7203169999999979e+00
   &DENS [&Type "Double"]       1.0059600000000124e-01
   &ETOT [&Type "Double"]       7.0507000000002318e-02
   &POP [&Type "Double"]       1.8934799999999896e-01
   &TRAFO [&Type "Double"]       4.1221000000000174e-02
   &DIIS [&Type "Double"]       4.9430999999999781e-02
   &SOSCF [&Type "Double"]       3.0799299999999841e-01
   &XC [&Type "Double"]       1.8710310000000003e+00
   &FOCKSTART [&Type "Double"]       2.6170999999999722e-02
   &SOLV [&Type "Double"]       6.6164000000000112e-01
   &SOLV_INIT [&Type "Double"]       3.8265700000000002e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.3118000000015115e-02
   &INT_DENS [&Type "Double"]       7.2497000000003364e-02
   &INT_DENSIO [&Type "Double"]       2.4495163189999994e+03
   &INT_FUNC [&Type "Double"]       6.6420000000171342e-03
   &INT_POT [&Type "Double"]       7.3958999999995889e-02
   &INT_POTIO [&Type "Double"]       3.4589999999976584e-03
   &INT_SUM [&Type "Double"]       1.9095999999999957e-01
   &SPLITRIJ [&Type "Double"]       5.0698100000000079e-01
   &COSX [&Type "Double"]       4.9865070000000014e+00
$End
$VdW_Correction
   &GeometryIndex 62
   &vdW [&Type "Double"]      -3.5235564177918566e-02
$End
$Single_Point_Data
   &GeometryIndex 62
   &FinalEnergy [&Type "Double"]      -1.9671427020484905e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 62
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8612634522313587e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6529633677016342e+01
1                                      3.3353038958236332e+00
2                                     -5.2753480076036565e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5323850995351201e+01
1                                     -2.0002367595034105e+00
2                                      7.5003227061539688e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.2057826816651414e+00
1                                      1.3350671363202227e+00
2                                      2.2249746985503123e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 63
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.586901959293    3.410382167027    2.976978918290
              C     -3.509060664417    4.982799442367    2.763960282348
              C     -1.314636897535    4.493965244990    4.176666929693
              C     -1.238625558909    2.393667675355    5.800234219548
              C     -3.324839434577    0.836451889779    6.005184977798
              C     -5.496860456035    1.336875764493    4.594294275962
              H     -7.273788343315    3.793797112420    1.888539039520
              H     -7.119594569878    0.103392302297    4.760848914735
              H     -3.555300830258    6.594705748004    1.505107701804
              H      0.433153175752    1.963125790292    6.896372079521
              H     -3.269627909354   -0.775956226483    7.260134562067
              C      0.763036718006    6.223689882100    3.865410578394
              N      2.936335787224    6.187101431904    5.247148528508
              H      3.154489219736    4.940586226485    6.684992071784
              H      3.913795812584    7.823208481175    5.448747807723
              H      0.413485343157    7.964566550756    2.845807003794
              H      2.719829106015    4.118153338882   -0.900050013173
              Cu     3.587005422658    4.728309776171    1.714610760006
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 63
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1325754123572107e-01
1                                     -1.9703109282546905e-01
2                                      2.1344371931379325e-01
3                                     -1.9156219755960269e-01
4                                     -1.2611686508565167e-01
5                                     -9.7665275352405878e-02
6                                      1.5797860547691822e-01
7                                      1.6174903986018774e-01
8                                      1.5861870988885141e-01
9                                      1.4295258680326395e-01
10                                     1.5771460047627617e-01
11                                     1.4778691872314731e-02
12                                    -2.2460054755973502e-01
13                                     3.1593661449197485e-01
14                                     3.2347389810588634e-01
15                                     2.0743414169397689e-01
16                                    -1.4275748055739257e-01
17                                     2.3891039219149945e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 63
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1243942884078884e-01
1                                     -5.4546883837161886e-02
2                                     -1.3901318165170196e-01
3                                     -6.5647389978647830e-02
4                                     -1.1107330518222458e-01
5                                     -8.4691710181559188e-02
6                                      1.5843456434009895e-01
7                                      1.5871121610554784e-01
8                                      1.6469427883519716e-01
9                                      1.5920867894321356e-01
10                                     1.5826752999401794e-01
11                                    -1.3572814426445756e-01
12                                     1.4754075823232160e-01
13                                     2.1770535078892694e-01
14                                     2.2749936667351811e-01
15                                     1.9017095498045389e-01
16                                    -1.7688574301536719e-01
17                                     2.9779308805756699e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 63
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4390360327648912e+00
1                                      1.3724631915340779e+00
2                                      9.6877222386727646e-01
3                                      1.2896111318049044e+00
4                                      9.6436577985681837e-01
5                                      1.2472535821644544e+00
6                                      1.1093353326990989e+00
7                                      1.4703103383058367e+00
8                                      9.6500387061091741e-01
9                                      1.3562252146148628e+00
10                                     9.6475841913217175e-01
11                                     9.6067502779908964e-01
12                                     1.1784771387856161e+00
13                                     9.2429869804036235e-01
14                                     5.7225742640477284e-01
15                                     8.7724559606801422e-01
16                                     8.7584128777999992e-01
17                                     3.0673715541942620e-01
18                                     8.9990290009642326e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132575412357246e+00
1                                      6.1970310928254673e+00
2                                      5.7865562806862050e+00
3                                      6.1915621975596036e+00
4                                      6.1261168650856499e+00
5                                      6.0976652753524068e+00
6                                      8.4202139452308211e-01
7                                      8.3825096013981237e-01
8                                      8.4138129011114815e-01
9                                      8.5704741319673616e-01
10                                     8.4228539952372361e-01
11                                     5.9852213081276853e+00
12                                     7.2246005475597403e+00
13                                     6.8406338550802548e-01
14                                     6.7652610189411377e-01
15                                     7.9256585830602266e-01
16                                     1.1427574805573921e+00
17                                     2.8761089607808525e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1325754123572462e-01
1                                     -1.9703109282546727e-01
2                                      2.1344371931379502e-01
3                                     -1.9156219755960358e-01
4                                     -1.2611686508564990e-01
5                                     -9.7665275352406766e-02
6                                      1.5797860547691789e-01
7                                      1.6174903986018763e-01
8                                      1.5861870988885185e-01
9                                      1.4295258680326384e-01
10                                     1.5771460047627639e-01
11                                     1.4778691872314731e-02
12                                    -2.2460054755974035e-01
13                                     3.1593661449197452e-01
14                                     3.2347389810588623e-01
15                                     2.0743414169397734e-01
16                                    -1.4275748055739212e-01
17                                     2.3891039219147459e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8787489006480742e+00
1                                      3.9885580055471390e+00
2                                      3.5988522734519712e+00
3                                      3.9353696055234284e+00
4                                      3.9145655973357947e+00
5                                      3.8855651764915748e+00
6                                      9.6299244390921013e-01
7                                      9.6015814605433591e-01
8                                      9.6799708662062312e-01
9                                      9.7635542352236471e-01
10                                     9.6341284618890721e-01
11                                     3.9314319221904306e+00
12                                     3.3526743169737365e+00
13                                     9.0753006086525867e-01
14                                     9.0050295134048297e-01
15                                     9.6685487670769665e-01
16                                     9.9754670262749623e-01
17                                     1.9213111186362539e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8787489006483984e+00
1                                      3.9885580055474197e+00
2                                      3.5988522734519606e+00
3                                      3.9353696055238938e+00
4                                      3.9145655973361739e+00
5                                      3.8855651764919186e+00
6                                      9.6299244390920757e-01
7                                      9.6015814605434602e-01
8                                      9.6799708662064976e-01
9                                      9.7635542352244442e-01
10                                     9.6341284618889445e-01
11                                     3.9314319221905176e+00
12                                     3.3526743169738396e+00
13                                     9.0753006086527432e-01
14                                     9.0050295134049851e-01
15                                     9.6685487670769699e-01
16                                     9.9754670262752265e-01
17                                     1.9213111186362255e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 63
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671072902049675e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 63
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671072902049675e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8821980591551579e+01
   &eCorr [&Type "Double"]      -3.8543363690570533e+00
   &eXC [&Type "Double"]      -9.2676316960608631e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 63
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8689493000000003e-02
   &NPoints [&Type "Integer"] 1672
   &SurfaceArea [&Type "Double"]       6.3260502629899997e+02
$End
$SCF_Timings
   &GeometryIndex 63
   &TOTAL [&Type "Double"]       1.2425608000000000e+01
   &PREP [&Type "Double"]       1.4380539999999999e+00
   &FOCK [&Type "Double"]       9.9401239999999973e+00
   &DENS [&Type "Double"]       1.3812499999999872e-01
   &ETOT [&Type "Double"]       6.5297000000000160e-02
   &POP [&Type "Double"]       2.8699500000000100e-01
   &TRAFO [&Type "Double"]       4.4348000000001164e-02
   &DIIS [&Type "Double"]       5.5968000000000018e-02
   &SOSCF [&Type "Double"]       3.8476000000000132e-01
   &XC [&Type "Double"]       2.4888840000000005e+00
   &FOCKSTART [&Type "Double"]       3.2344999999999180e-02
   &SOLV [&Type "Double"]       9.1961199999999987e-01
   &SOLV_INIT [&Type "Double"]       1.0351700000000008e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.9999999986429771e-06
   &INT_BF [&Type "Double"]       1.1556800000000589e-01
   &INT_DENS [&Type "Double"]       1.0724299999999021e-01
   &INT_DENSIO [&Type "Double"]       2.8364688919999999e+03
   &INT_FUNC [&Type "Double"]       1.0299999999981768e-02
   &INT_POT [&Type "Double"]       1.2063400000001945e-01
   &INT_POTIO [&Type "Double"]       4.8259999999884506e-03
   &INT_SUM [&Type "Double"]       2.0135199999999820e-01
   &SPLITRIJ [&Type "Double"]       5.6822700000000115e-01
   &COSX [&Type "Double"]       6.3880450000000009e+00
$End
$VdW_Correction
   &GeometryIndex 63
   &vdW [&Type "Double"]      -3.5261306257888647e-02
$End
$Single_Point_Data
   &GeometryIndex 63
   &FinalEnergy [&Type "Double"]      -1.9671425515112253e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 63
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.9205255435972222e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -6.0901700091782213e-06
1                                      1.8004285662630966e-05
2                                     -2.6406361104881529e-05
3                                     -3.4651966483917329e-05
4                                      6.9945109804534059e-06
5                                     -9.2992559411627000e-05
6                                      1.5493053558083495e-04
7                                      1.5051751622078741e-04
8                                     -1.4029411255312636e-04
9                                      1.2715001925572714e-05
10                                    -4.7307802404183909e-05
11                                     6.8844741541334176e-05
12                                     8.5862176746260286e-05
13                                     7.0465171355860081e-06
14                                     4.6781227806316506e-05
15                                    -6.2640307418946185e-06
16                                     2.3430984532455979e-05
17                                    -3.0062146264236939e-05
18                                     1.6677421356653930e-05
19                                    -1.9159025158917197e-05
20                                    -1.8933839355057656e-05
21                                     4.1816647021341473e-06
22                                    -1.0575658766799899e-05
23                                    -5.6254964963784354e-06
24                                    -3.9368681096521542e-06
25                                    -1.5404699721766887e-05
26                                    -2.3247713880434180e-05
27                                    -2.3750789831525522e-05
28                                    -3.9357581415118263e-05
29                                     1.5379507909662831e-05
30                                     1.3371973511541308e-05
31                                     8.4775842051843984e-06
32                                     6.0821780694818219e-06
33                                     7.0995707916597195e-04
34                                    -1.5659930562035352e-03
35                                    -3.3520446786964200e-03
36                                     5.1517811511041754e-04
37                                    -8.5185175190968983e-05
38                                    -3.6394916779304440e-05
39                                     1.0260604116399229e-04
40                                     2.3242023409166036e-05
41                                     2.4580675975728313e-05
42                                     7.2297285519930943e-05
43                                    -1.0342680388213533e-05
44                                     2.7476052060533773e-05
45                                    -3.9588631305089416e-05
46                                    -5.5477870052534966e-05
47                                    -1.3808673617945433e-04
48                                    -9.8340458627456427e-04
49                                     1.5667920929724444e-03
50                                     4.0645497284304720e-03
51                                    -5.9009015051064706e-04
52                                     4.4297965847385522e-05
53                                    -3.8960569156145134e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 64
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.586929929084    3.409783220032    2.977097864861
              C     -3.508937057927    4.982020429963    2.763357776433
              C     -1.314199685992    4.493210297679    4.175389039064
              C     -1.238518478119    2.393803093672    5.799878480289
              C     -3.325051193381    0.837010436180    6.006053586980
              C     -5.497069813896    1.336906151044    4.595190467192
              H     -7.273994045490    3.793115308459    1.888869817077
              H     -7.120028523201    0.103850693262    4.762664393235
              H     -3.555248986189    6.593611002965    1.504119017182
              H      0.433135723835    1.964289723093    6.896626035908
              H     -3.270142451334   -0.774442805449    7.262259126755
              C      0.764000940883    6.223060055220    3.864173419377
              N      2.935384085586    6.185569075604    5.247099886850
              H      3.151630434862    4.938068422239    6.684307574651
              H      3.912043811286    7.821832367673    5.450797201275
              H      0.414915915478    7.965214431476    2.846719687797
              H      2.721939316248    4.122497508765   -0.903011187551
              Cu     3.588963897996    4.729423186137    1.713396450949
$End
$SCF_Energy
   &GeometryIndex 64
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671072995277163e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 64
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671072995277163e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8822137545129934e+01
   &eCorr [&Type "Double"]      -3.8543412168810018e+00
   &eXC [&Type "Double"]      -9.2676478762010930e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 64
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8709594999999997e-02
   &NPoints [&Type "Integer"] 1672
   &SurfaceArea [&Type "Double"]       6.3257358745399995e+02
$End
$SCF_Timings
   &GeometryIndex 64
   &TOTAL [&Type "Double"]       1.0060355999999999e+01
   &PREP [&Type "Double"]       1.9580910000000000e+00
   &FOCK [&Type "Double"]       8.6176080000000006e+00
   &DENS [&Type "Double"]       1.0450099999999907e-01
   &ETOT [&Type "Double"]       6.3838999999998869e-02
   &TRAFO [&Type "Double"]       4.2401999999999163e-02
   &DIIS [&Type "Double"]       5.4824999999999680e-02
   &SOSCF [&Type "Double"]       3.2747000000000170e-01
   &XC [&Type "Double"]       1.9288610000000008e+00
   &FOCKSTART [&Type "Double"]       2.6782000000002082e-02
   &SOLV [&Type "Double"]       7.8520099999999893e-01
   &SOLV_INIT [&Type "Double"]       1.1154699999999984e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.0899799999999749e-01
   &INT_DENS [&Type "Double"]       9.9063000000005896e-02
   &INT_DENSIO [&Type "Double"]       2.5169809639999994e+03
   &INT_FUNC [&Type "Double"]       9.4350000000220646e-03
   &INT_POT [&Type "Double"]       9.4195000000002249e-02
   &INT_POTIO [&Type "Double"]       3.6319999999907537e-03
   &INT_SUM [&Type "Double"]       7.8517000000000170e-02
   &SPLITRIJ [&Type "Double"]       4.9976299999999974e-01
   &COSX [&Type "Double"]       4.9956139999999998e+00
$End
$VdW_Correction
   &GeometryIndex 64
   &vdW [&Type "Double"]      -3.5259392774775661e-02
$End
$Single_Point_Data
   &GeometryIndex 64
   &FinalEnergy [&Type "Double"]      -1.9671425589204912e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 64
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.8138109631581669e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.1248584854632385e-08
1                                     -1.3710172435747980e-05
2                                     -2.2449972207168193e-05
3                                     -2.9913274386882691e-05
4                                      2.1459551830692888e-05
5                                     -3.2189235514437067e-05
6                                      1.3379463569000572e-04
7                                      5.5161900696993080e-05
8                                     -8.0720852299967350e-05
9                                     -2.7112908077371253e-06
10                                    -2.9881761868552777e-05
11                                     3.3138539616618039e-05
12                                     3.3782426410415220e-05
13                                     7.9606032324169244e-06
14                                     2.0988282869062913e-05
15                                     4.0739375568088813e-06
16                                     7.3602309598991115e-06
17                                    -1.9053017710177158e-05
18                                     9.4673770285413992e-06
19                                    -2.2831683285173314e-05
20                                    -1.9979535165708074e-05
21                                     3.1685399953594433e-06
22                                    -9.7033582485622294e-06
23                                    -1.1961830598295495e-06
24                                     8.1796568272658938e-07
25                                    -1.6972549532771718e-05
26                                    -1.6266268036597362e-05
27                                    -1.0938436716460313e-05
28                                     9.8843559144676458e-06
29                                     1.8297704855986530e-05
30                                     2.5488601443323178e-06
31                                     8.0671841825295820e-06
32                                     1.1509213648839899e-05
33                                     1.1164026007343558e-03
34                                    -1.5053921220388644e-03
35                                    -3.2860304556167350e-03
36                                     2.2597102736051934e-04
37                                    -9.5934382167822446e-05
38                                    -2.0397034022991516e-04
39                                     3.6016803935442349e-05
40                                     1.6454472681447818e-05
41                                     5.8425245465279474e-06
42                                     8.7285906502920243e-06
43                                    -2.8969894565915647e-06
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                                                         0

0                                     -1.9671072962052228e+03
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0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
   &GeometryIndex 65
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$End
$SCF_Nuc_Gradient
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$Geometry
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              N      2.934320389995    6.183494111062    5.248070689851
              H      3.147221766856    4.934728800816    6.684595127967
              H      3.909767146480    7.820074194027    5.454992132863
              H      0.417070025820    7.966032106188    2.848445876745
              H      2.721613699801    4.131153336024   -0.910127038455
              Cu     3.592577284551    4.730805943560    1.710726194426
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$SCF_Energy
   &GeometryIndex 66
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                                                         0

0                                     -1.9671073085839018e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
   &GeometryIndex 66
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$Single_Point_Data
   &GeometryIndex 66
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$SCF_Nuc_Gradient
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$Geometry
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                                                         0

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11                                                       6
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13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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$SCF_Loewdin_Population_Analysis
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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2                                                        0                           6                           6                           1
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4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4388893706981256e+00
1                                      1.3723551823549014e+00
2                                      9.6882373994116255e-01
3                                      1.2901914860739649e+00
4                                      9.6446952630825200e-01
5                                      1.2477278494955077e+00
6                                      1.1085855983657178e+00
7                                      1.4697030655887997e+00
8                                      9.6512629455868515e-01
9                                      1.3565406232136825e+00
10                                     9.6485445775441936e-01
11                                     9.6070349214756912e-01
12                                     1.1792327371378435e+00
13                                     9.2457645267061617e-01
14                                     5.7046767188594960e-01
15                                     8.7733312547559761e-01
16                                     8.7586776141618905e-01
17                                     3.0643414892744930e-01
18                                     8.9879131010453273e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132038940245899e+00
1                                      6.1975032534407948e+00
2                                      5.7873374700858591e+00
3                                      6.1911846536603843e+00
4                                      6.1265807832720593e+00
5                                      6.0977581849359135e+00
6                                      8.4207660829054043e-01
7                                      8.3829423437315120e-01
8                                      8.4144084348570558e-01
9                                      8.5734849963920046e-01
10                                     8.4235527972698665e-01
11                                     5.9835650269821210e+00
12                                     7.2252861703126214e+00
13                                     6.8428561290054168e-01
14                                     6.7658752684370160e-01
15                                     7.9268906047023147e-01
16                                     1.1452850700205708e+00
17                                     2.8757217827534948e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1320389402458986e-01
1                                     -1.9750325344079478e-01
2                                      2.1266252991414092e-01
3                                     -1.9118465366038428e-01
4                                     -1.2658078327205935e-01
5                                     -9.7758184935913484e-02
6                                      1.5792339170945957e-01
7                                      1.6170576562684880e-01
8                                      1.5855915651429442e-01
9                                      1.4265150036079954e-01
10                                     1.5764472027301335e-01
11                                     1.6434973017878995e-02
12                                    -2.2528617031262144e-01
13                                     3.1571438709945832e-01
14                                     3.2341247315629840e-01
15                                     2.0731093952976853e-01
16                                    -1.4528507002057078e-01
17                                     2.4278217246505207e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8785270407099715e+00
1                                      3.9890406962911280e+00
2                                      3.5995439759033552e+00
3                                      3.9346968856911744e+00
4                                      3.9146413871595982e+00
5                                      3.8854625235391396e+00
6                                      9.6299568385757339e-01
7                                      9.6016938808786056e-01
8                                      9.6800753523792649e-01
9                                      9.7642763043329461e-01
10                                     9.6343338940329681e-01
11                                     3.9299846308988222e+00
12                                     3.3528601615805975e+00
13                                     9.0779479382957085e-01
14                                     9.0060445531040811e-01
15                                     9.6661920742386442e-01
16                                     9.9698089736224671e-01
17                                     1.9177409299819175e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8785270407098205e+00
1                                      3.9890406962910703e+00
2                                      3.5995439759035355e+00
3                                      3.9346968856910447e+00
4                                      3.9146413871595049e+00
5                                      3.8854625235390827e+00
6                                      9.6299568385753553e-01
7                                      9.6016938808788799e-01
8                                      9.6800753523788807e-01
9                                      9.7642763043324665e-01
10                                     9.6343338940325784e-01
11                                     3.9299846308989830e+00
12                                     3.3528601615806846e+00
13                                     9.0779479382957229e-01
14                                     9.0060445531042022e-01
15                                     9.6661920742387686e-01
16                                     9.9698089736222562e-01
17                                     1.9177409299819317e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 67
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671073092454553e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 67
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671073092454553e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8821772237675759e+01
   &eCorr [&Type "Double"]      -3.8542681323488717e+00
   &eXC [&Type "Double"]      -9.2676040370024637e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 67
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8745582999999998e-02
   &NPoints [&Type "Integer"] 1671
   &SurfaceArea [&Type "Double"]       6.3266251779599997e+02
$End
$SCF_Timings
   &GeometryIndex 67
   &TOTAL [&Type "Double"]       1.0350505000000000e+01
   &PREP [&Type "Double"]       4.1563800000000004e+00
   &FOCK [&Type "Double"]       8.4406219999999976e+00
   &DENS [&Type "Double"]       8.1607999999999237e-02
   &ETOT [&Type "Double"]       5.0116000000000938e-02
   &POP [&Type "Double"]       2.6122600000000062e-01
   &TRAFO [&Type "Double"]       4.2665699999999873e-01
   &DIIS [&Type "Double"]       5.8750000000000746e-02
   &SOSCF [&Type "Double"]       2.9526500000000144e-01
   &XC [&Type "Double"]       1.7019470000000005e+00
   &FOCKSTART [&Type "Double"]       2.5953999999995148e-02
   &SOLV [&Type "Double"]       6.9882799999999889e-01
   &SOLV_INIT [&Type "Double"]       7.8495899999999974e-01
   &INT_BF [&Type "Double"]       9.2495000000003103e-02
   &INT_DENS [&Type "Double"]       8.7862999999995139e-02
   &INT_DENSIO [&Type "Double"]       2.8544793039999995e+03
   &INT_FUNC [&Type "Double"]       8.1350000000188771e-03
   &INT_POT [&Type "Double"]       9.6679999999990329e-02
   &INT_POTIO [&Type "Double"]       3.0589999999941497e-03
   &INT_SUM [&Type "Double"]       9.1322999999999155e-02
   &SPLITRIJ [&Type "Double"]       4.4818200000000097e-01
   &COSX [&Type "Double"]       5.5047570000000023e+00
$End
$VdW_Correction
   &GeometryIndex 67
   &vdW [&Type "Double"]      -3.5253888193881526e-02
$End
$Single_Point_Data
   &GeometryIndex 67
   &FinalEnergy [&Type "Double"]      -1.9671425631336492e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 67
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8554139321280450e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6583704686460607e+01
1                                      3.3158708080310495e+00
2                                     -5.3108842586330915e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5339030530872252e+01
1                                     -1.9918030907139208e+00
2                                      7.5133873006650358e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.2446741555883545e+00
1                                      1.3240677173171287e+00
2                                      2.2025030420319442e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 68
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.583086338130    3.407365399453    2.972987320766
              C     -3.503884712304    4.977869346047    2.757692309754
              C     -1.310809742734    4.490828828223    4.172389198971
              C     -1.237476908850    2.394413652132    5.800426259445
              C     -3.325144925592    0.839070378335    6.008194005438
              C     -5.495869923890    1.337472993508    4.595065954226
              H     -7.269057941669    3.789716172127    1.882700285593
              H     -7.119688295175    0.105716042918    4.763676808982
              H     -3.548287461182    6.586918920416    1.495115300758
              H      0.433172594369    1.965759061462    6.899075298004
              H     -3.271929231336   -0.769965592188    7.267582775987
              C      0.769396566192    6.219782423460    3.860570258385
              N      2.938214295198    6.183081281734    5.250059098582
              H      3.151189932453    4.936117317995    6.688132181188
              H      3.914673407448    7.819229246254    5.455459680835
              H      0.421074483243    7.962972866593    2.844610293471
              H      2.682051520325    4.143995749146   -0.891855746332
              Cu     3.587356643195    4.728478510398    1.713107354270
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 68
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1320255960950476e-01
1                                     -1.9831607795290918e-01
2                                      2.1545508043683625e-01
3                                     -1.9193183824162752e-01
4                                     -1.2650930437286867e-01
5                                     -9.8271741148870717e-02
6                                      1.5779051992047211e-01
7                                      1.6154611422438880e-01
8                                      1.5833960352151322e-01
9                                      1.4249865969689490e-01
10                                     1.5753074463726291e-01
11                                     1.4684388243630053e-02
12                                    -2.2741541259803633e-01
13                                     3.1546005929323639e-01
14                                     3.2305468816244565e-01
15                                     2.0647943006261515e-01
16                                    -1.4693925707289224e-01
17                                     2.4974690279749012e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 68
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1265982875609204e-01
1                                     -5.5100382354877020e-02
2                                     -1.3904452183118465e-01
3                                     -6.6245792419086236e-02
4                                     -1.1137160694676496e-01
5                                     -8.5384628901653770e-02
6                                      1.5835077635090899e-01
7                                      1.5860766766285439e-01
8                                      1.6460472201197451e-01
9                                      1.5906379934105075e-01
10                                     1.5818332006232649e-01
11                                    -1.3739627023783640e-01
12                                     1.4660490187835240e-01
13                                     2.1737339901943176e-01
14                                     2.2722322270835082e-01
15                                     1.9000243215913604e-01
16                                    -1.7528898150907590e-01
17                                     3.0247777176226975e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 68
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4388454485145594e+00
1                                      1.3724000658904678e+00
2                                      9.6888764814470485e-01
3                                      1.2907285988174124e+00
4                                      9.6460278256071508e-01
5                                      1.2484552332885486e+00
6                                      1.1057449359824825e+00
7                                      1.4694092787485311e+00
8                                      9.6519858224094468e-01
9                                      1.3570318859640451e+00
10                                     9.6482929565164788e-01
11                                     9.6072883782730845e-01
12                                     1.1774796229016311e+00
13                                     9.2505686978423096e-01
14                                     5.7584297178652477e-01
15                                     8.7751303766763877e-01
16                                     8.7614408499822649e-01
17                                     3.0668414332641503e-01
18                                     8.9707119955778103e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132025596095065e+00
1                                      6.1983160779529145e+00
2                                      5.7845449195631611e+00
3                                      6.1919318382416293e+00
4                                      6.1265093043728642e+00
5                                      6.0982717411488725e+00
6                                      8.4220948007952767e-01
7                                      8.3845388577561109e-01
8                                      8.4166039647848634e-01
9                                      8.5750134030310510e-01
10                                     8.4246925536273709e-01
11                                     5.9853156117563620e+00
12                                     7.2274154125980283e+00
13                                     6.8453994070676383e-01
14                                     6.7694531183755413e-01
15                                     7.9352056993738462e-01
16                                     1.1469392570728922e+00
17                                     2.8750253097202510e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1320255960950654e-01
1                                     -1.9831607795291450e-01
2                                      2.1545508043683892e-01
3                                     -1.9193183824162929e-01
4                                     -1.2650930437286423e-01
5                                     -9.8271741148872493e-02
6                                      1.5779051992047233e-01
7                                      1.6154611422438891e-01
8                                      1.5833960352151366e-01
9                                      1.4249865969689490e-01
10                                     1.5753074463726291e-01
11                                     1.4684388243638047e-02
12                                    -2.2741541259802833e-01
13                                     3.1546005929323617e-01
14                                     3.2305468816244587e-01
15                                     2.0647943006261538e-01
16                                    -1.4693925707289224e-01
17                                     2.4974690279749012e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8783890234413629e+00
1                                      3.9901465083021739e+00
2                                      3.5937187993457727e+00
3                                      3.9356907343121641e+00
4                                      3.9145641122272377e+00
5                                      3.8857357148454366e+00
6                                      9.6301412264421560e-01
7                                      9.6021576084329263e-01
8                                      9.6808354922064033e-01
9                                      9.7648962979220610e-01
10                                     9.6345139097758370e-01
11                                     3.9325713531288100e+00
12                                     3.3514884371364406e+00
13                                     9.0806793731997315e-01
14                                     9.0095944601646116e-01
15                                     9.6761365475361971e-01
16                                     9.9748144172592590e-01
17                                     1.9208786823985875e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8783890234410414e+00
1                                      3.9901465083022094e+00
2                                      3.5937187993459707e+00
3                                      3.9356907343121623e+00
4                                      3.9145641122271133e+00
5                                      3.8857357148452918e+00
6                                      9.6301412264419017e-01
7                                      9.6021576084329119e-01
8                                      9.6808354922067319e-01
9                                      9.7648962979223641e-01
10                                     9.6345139097757770e-01
11                                     3.9325713531289743e+00
12                                     3.3514884371363944e+00
13                                     9.0806793731997870e-01
14                                     9.0095944601645039e-01
15                                     9.6761365475364181e-01
16                                     9.9748144172592568e-01
17                                     1.9208786823986230e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 68
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671071252326058e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 68
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671071252326058e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8822544917710928e+01
   &eCorr [&Type "Double"]      -3.8544309821279987e+00
   &eXC [&Type "Double"]      -9.2676975899838922e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 68
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8629163000000006e-02
   &NPoints [&Type "Integer"] 1669
   &SurfaceArea [&Type "Double"]       6.3229382650699995e+02
$End
$SCF_Timings
   &GeometryIndex 68
   &TOTAL [&Type "Double"]       1.8989970000000000e+01
   &PREP [&Type "Double"]       1.4965010000000001e+00
   &FOCK [&Type "Double"]       1.6656052000000003e+01
   &DENS [&Type "Double"]       1.0264099999999843e-01
   &ETOT [&Type "Double"]       6.1595000000003175e-02
   &POP [&Type "Double"]       2.0072700000000054e-01
   &TRAFO [&Type "Double"]       3.9445999999998094e-02
   &DIIS [&Type "Double"]       5.0327999999999928e-02
   &SOSCF [&Type "Double"]       3.5707000000000200e-01
   &XC [&Type "Double"]       8.7935840000000010e+00
   &FOCKSTART [&Type "Double"]       3.1208999999996045e-02
   &SOLV [&Type "Double"]       9.6934799999999788e-01
   &SOLV_INIT [&Type "Double"]       1.1518100000000020e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.2358999999993632e-02
   &INT_DENS [&Type "Double"]       8.3701999999984622e-02
   &INT_DENSIO [&Type "Double"]       3.5237549069999995e+03
   &INT_FUNC [&Type "Double"]       7.5899999999990975e-03
   &INT_POT [&Type "Double"]       8.3051000000009978e-02
   &INT_POTIO [&Type "Double"]       3.8040000000094665e-03
   &INT_SUM [&Type "Double"]       1.8259899999999663e-01
   &SPLITRIJ [&Type "Double"]       5.2523500000000367e-01
   &COSX [&Type "Double"]       6.6835520000000033e+00
$End
$VdW_Correction
   &GeometryIndex 68
   &vdW [&Type "Double"]      -3.5279667925980883e-02
$End
$Single_Point_Data
   &GeometryIndex 68
   &FinalEnergy [&Type "Double"]      -1.9671424049005318e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 68
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.2991718677186748e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.8326615576447900e-06
1                                      4.4718092651635233e-07
2                                     -1.4895669994656013e-05
3                                     -1.6843176012852298e-05
4                                     -1.3001140249156980e-05
5                                     -6.3427419876312295e-05
6                                      1.4688460800863108e-04
7                                      3.7080114722364994e-05
8                                     -1.2503552793411896e-04
9                                     -3.0120690860415929e-05
10                                    -6.8951318887244557e-05
11                                     4.3063595263113626e-05
12                                     7.1405446151226665e-05
13                                     2.1053596739011276e-05
14                                     3.6128006194984105e-05
15                                    -8.3279026252982657e-06
16                                     1.6850860138274356e-05
17                                    -2.7449606471077365e-05
18                                     1.1795161869247977e-05
19                                    -2.3359433485655829e-05
20                                    -1.7586456490663647e-05
21                                     7.3632255791866003e-06
22                                    -1.1243653353877565e-05
23                                    -4.3426329223402027e-06
24                                     2.7550720669532994e-06
25                                    -1.7096096316596870e-05
26                                    -1.7740947314672157e-05
27                                    -2.7021454788887035e-06
28                                     1.1580753563663801e-05
29                                     9.7541450415970614e-06
30                                    -4.4867286143265782e-07
31                                     1.2548709678895839e-05
32                                     1.3249745426898140e-05
33                                     9.6607069734571782e-04
34                                    -1.5259186085457711e-03
35                                    -3.4966733267838687e-03
36                                     2.7475282922228130e-04
37                                    -1.2107012129842755e-04
38                                    -1.8340055392331456e-04
39                                     7.9167460684095251e-05
40                                    -9.5062573178062907e-06
41                                     3.4517657074934957e-05
42                                     7.0405128759754352e-05
43                                     1.9437376609438700e-05
44                                     6.4555146234647378e-06
45                                     4.7487508991821030e-05
46                                    -2.7117028769646501e-05
47                                    -1.1972732790472835e-04
48                                    -1.0206111979625370e-03
49                                     1.6802263549760739e-03
50                                     4.4177994348853908e-03
51                                    -5.9420076073866479e-04
52                                     1.8038683927155773e-05
53                                    -4.9068870175592299e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 69
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.583107289471    3.407256793013    2.973240198048
              C     -3.503819522640    4.977666490202    2.757723936240
              C     -1.310556744770    4.490455062311    4.171971065150
              C     -1.237454461151    2.394467319532    5.800432068566
              C     -3.325294962467    0.839255754055    6.008577651699
              C     -5.496012270783    1.337532864252    4.595532474860
              H     -7.269115435445    3.789627386229    1.882994060818
              H     -7.119935880823    0.105953515864    4.764434542338
              H     -3.548176425625    6.586520644985    1.494889521300
              H      0.433148044508    1.965944871206    6.899201916859
              H     -3.272140521413   -0.769538661268    7.268289540688
              C      0.770162249936    6.219126130349    3.859607219172
              N      2.937738981152    6.182552976709    5.250042246711
              H      3.149461881384    4.935479547232    6.688055785521
              H      3.913298280696    7.818989824829    5.456441778508
              H      0.421678557410    7.962923071085    2.844869114486
              H      2.683147836586    4.145865714792   -0.893788321044
              Cu     3.588871644476    4.728743292635    1.712473838402
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 69
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1316800089606804e-01
1                                     -1.9839002713077303e-01
2                                      2.1492595386396030e-01
3                                     -1.9180704924540048e-01
4                                     -1.2663296983260519e-01
5                                     -9.8274055430766616e-02
6                                      1.5778113145280126e-01
7                                      1.6152908321181259e-01
8                                      1.5834519683069570e-01
9                                      1.4246472720225567e-01
10                                     1.5749891775567448e-01
11                                     1.5279732146011860e-02
12                                    -2.2742556169266948e-01
13                                     3.1538912066294011e-01
14                                     3.2302113651992803e-01
15                                     2.0643162581304275e-01
16                                    -1.4720383267967097e-01
17                                     2.5023487144898127e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 69
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1266552339102898e-01
1                                     -5.5149315893404882e-02
2                                     -1.3902514361015328e-01
3                                     -6.6301789675371481e-02
4                                     -1.1138322536596057e-01
5                                     -8.5427288683637137e-02
6                                      1.5834607035412940e-01
7                                      1.5860374447566894e-01
8                                      1.6459732137679128e-01
9                                      1.5904624141835588e-01
10                                     1.5817963731725504e-01
11                                    -1.3759181694531453e-01
12                                     1.4675417691686565e-01
13                                     2.1734576934333671e-01
14                                     2.2721616712422288e-01
15                                     1.8997955074330120e-01
16                                    -1.7519719299453351e-01
17                                     3.0267261748954866e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 69
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4388333901713430e+00
1                                      1.3723902179254928e+00
2                                      9.6889170551024184e-01
3                                      1.2908593987635444e+00
4                                      9.6459467749807615e-01
5                                      1.2485516370455620e+00
6                                      1.1057531222635539e+00
7                                      1.4692114721076015e+00
8                                      9.6521562684879059e-01
9                                      1.3570364904191032e+00
10                                     9.6489514979740454e-01
11                                     9.6075681488838183e-01
12                                     1.1774666064608112e+00
13                                     9.2514854927358670e-01
14                                     5.7538549621197155e-01
15                                     8.7756954161436052e-01
16                                     8.7617132773962869e-01
17                                     3.0677093152834939e-01
18                                     8.9691033652968677e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131680008960707e+00
1                                      6.1983900271307721e+00
2                                      5.7850740461360388e+00
3                                      6.1918070492454031e+00
4                                      6.1266329698326087e+00
5                                      6.0982740554307675e+00
6                                      8.4221886854719874e-01
7                                      8.3847091678818741e-01
8                                      8.4165480316930452e-01
9                                      8.5753527279774400e-01
10                                     8.4250108224432552e-01
11                                     5.9847202678539881e+00
12                                     7.2274255616926730e+00
13                                     6.8461087933705955e-01
14                                     6.7697886348007208e-01
15                                     7.9356837418695769e-01
16                                     1.1472038326796712e+00
17                                     2.8749765128550997e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1316800089607071e-01
1                                     -1.9839002713077214e-01
2                                      2.1492595386396118e-01
3                                     -1.9180704924540315e-01
4                                     -1.2663296983260874e-01
5                                     -9.8274055430767504e-02
6                                      1.5778113145280126e-01
7                                      1.6152908321181259e-01
8                                      1.5834519683069548e-01
9                                      1.4246472720225600e-01
10                                     1.5749891775567448e-01
11                                     1.5279732146011860e-02
12                                    -2.2742556169267303e-01
13                                     3.1538912066294045e-01
14                                     3.2302113651992792e-01
15                                     2.0643162581304231e-01
16                                    -1.4720383267967119e-01
17                                     2.5023487144900258e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8783683643892433e+00
1                                      3.9901445814895968e+00
2                                      3.5944660005193185e+00
3                                      3.9354337406124120e+00
4                                      3.9144848153198026e+00
5                                      3.8856950101199370e+00
6                                      9.6301305009098992e-01
7                                      9.6021599460046070e-01
8                                      9.6807567333489408e-01
9                                      9.7648086742700801e-01
10                                     9.6346375698067521e-01
11                                     3.9320519657824526e+00
12                                     3.3516412333263261e+00
13                                     9.0814069729966562e-01
14                                     9.0099487812724022e-01
15                                     9.6753515888209818e-01
16                                     9.9740584218200379e-01
17                                     1.9204400121507561e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8783683643892033e+00
1                                      3.9901445814895151e+00
2                                      3.5944660005194393e+00
3                                      3.9354337406123303e+00
4                                      3.9144848153197191e+00
5                                      3.8856950101197700e+00
6                                      9.6301305009100124e-01
7                                      9.6021599460047402e-01
8                                      9.6807567333487499e-01
9                                      9.7648086742692319e-01
10                                     9.6346375698067521e-01
11                                     3.9320519657823709e+00
12                                     3.3516412333263705e+00
13                                     9.0814069729966485e-01
14                                     9.0099487812724943e-01
15                                     9.6753515888206554e-01
16                                     9.9740584218201800e-01
17                                     1.9204400121509337e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 69
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671071278200329e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 69
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671071278200329e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8822610587686825e+01
   &eCorr [&Type "Double"]      -3.8544280509180853e+00
   &eXC [&Type "Double"]      -9.2677038638604913e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 69
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8639485999999998e-02
   &NPoints [&Type "Integer"] 1669
   &SurfaceArea [&Type "Double"]       6.3229491295499997e+02
$End
$SCF_Timings
   &GeometryIndex 69
   &TOTAL [&Type "Double"]       9.1324030000000000e+00
   &PREP [&Type "Double"]       1.2617980000000000e+00
   &FOCK [&Type "Double"]       6.9540709999999999e+00
   &DENS [&Type "Double"]       8.5924999999998697e-02
   &ETOT [&Type "Double"]       4.7372000000001080e-02
   &POP [&Type "Double"]       2.1040199999999842e-01
   &TRAFO [&Type "Double"]       4.1503000000000512e-02
   &DIIS [&Type "Double"]       8.4041000000000032e-02
   &SOSCF [&Type "Double"]       2.5598600000000182e-01
   &XC [&Type "Double"]       1.5506430000000004e+00
   &FOCKSTART [&Type "Double"]       2.6507000000001835e-02
   &SOLV [&Type "Double"]       6.1948700000000034e-01
   &SOLV_INIT [&Type "Double"]       1.1954500000000001e-01
   &INT_PREP [&Type "Double"]       3.0000000013075123e-06
   &INT_BF [&Type "Double"]       6.9169000000010694e-02
   &INT_DENS [&Type "Double"]       6.9564000000001514e-02
   &INT_DENSIO [&Type "Double"]       1.6944476289999996e+03
   &INT_FUNC [&Type "Double"]       6.2449999999993899e-03
   &INT_POT [&Type "Double"]       6.3272999999991253e-02
   &INT_POTIO [&Type "Double"]       3.0039999999988964e-03
   &INT_SUM [&Type "Double"]       9.1839999999999034e-02
   &SPLITRIJ [&Type "Double"]       4.0981800000000024e-01
   &COSX [&Type "Double"]       4.5713919999999995e+00
$End
$VdW_Correction
   &GeometryIndex 69
   &vdW [&Type "Double"]      -3.5277832028211303e-02
$End
$Single_Point_Data
   &GeometryIndex 69
   &FinalEnergy [&Type "Double"]      -1.9671424056520611e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 69
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8472667421372866e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6613353571410428e+01
1                                      3.2992808662978743e+00
2                                     -5.3339725077929447e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5336028312913477e+01
1                                     -1.9821233281371358e+00
2                                      7.5112331960324390e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.2773252584969512e+00
1                                      1.3171575381607386e+00
2                                      2.1772606882394943e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 70
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.580226425736    3.405981075778    2.969732343427
              C     -3.500494649047    4.975775165518    2.754013884705
              C     -1.308094364100    4.489296091475    4.169851127473
              C     -1.236347819027    2.394728946066    5.800201605799
              C     -3.324624654390    0.840127713847    6.008530526409
              C     -5.494452944532    1.337629745547    4.593846561070
              H     -7.265559396950    3.787772834443    1.878239075471
              H     -7.118726654231    0.106534859072    4.762915104812
              H     -3.543831361190    6.583568471958    1.489792112285
              H      0.433545475710    1.966827619212    6.900291998189
              H     -3.272507280478   -0.767580511441    7.269673362589
              C      0.773106517406    6.217344350025    3.857250500815
              N      2.941290557658    6.181729411877    5.250854106952
              H      3.153016587772    4.936060907747    6.690085563644
              H      3.917629494853    7.817829825094    5.456236057538
              H      0.425902906462    7.960466609963    2.840913368893
              H      2.648653184049    4.157605896386   -0.873088628169
              Cu     3.583614787330    4.727123585447    1.715649966421
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 70
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1303402161025922e-01
1                                     -1.9929587255046943e-01
2                                      2.1785692787955924e-01
3                                     -1.9255827886322940e-01
4                                     -1.2647801479096898e-01
5                                     -9.8898908612356173e-02
6                                      1.5765706522690648e-01
7                                      1.6134370685449839e-01
8                                      1.5812141298379845e-01
9                                      1.4231435902352962e-01
10                                     1.5737496424827202e-01
11                                     1.3341552914019061e-02
12                                    -2.2952042097869096e-01
13                                     3.1514574398415607e-01
14                                     3.2266927515437804e-01
15                                     2.0560380415987711e-01
16                                    -1.4879679136233226e-01
17                                     2.5715349633993867e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 70
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1286815349031887e-01
1                                     -5.5462713171999134e-02
2                                     -1.3913522508659959e-01
3                                     -6.6619188626026116e-02
4                                     -1.1162209814553936e-01
5                                     -8.5898543967257268e-02
6                                      1.5828541769212001e-01
7                                      1.5851980302043300e-01
8                                      1.6453017445316154e-01
9                                      1.5899161991821165e-01
10                                     1.5811472274361060e-01
11                                    -1.3878424754773988e-01
12                                     1.4536165216197183e-01
13                                     2.1710836762998009e-01
14                                     2.2693841264658721e-01
15                                     1.8989641600384111e-01
16                                    -1.7405911847583222e-01
17                                     3.0670270224199214e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 70
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4388513142436026e+00
1                                      1.3723610505219055e+00
2                                      9.6891968257084693e-01
3                                      1.2913258910831815e+00
4                                      9.6474787452564570e-01
5                                      1.2491773467682563e+00
6                                      1.1027588704925120e+00
7                                      1.4688810644393560e+00
8                                      9.6531794876072952e-01
9                                      1.3574443735114223e+00
10                                     9.6490665254389441e-01
11                                     9.6084803745539737e-01
12                                     1.1757648071052023e+00
13                                     9.2565458633256437e-01
14                                     5.8079860084267521e-01
15                                     8.7774384322382759e-01
16                                     8.7642529696856397e-01
17                                     3.0699270636709941e-01
18                                     8.9518075136902331e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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1                                      6.1992958725504721e+00
2                                      5.7821430721204363e+00
3                                      6.1925582788632250e+00
4                                      6.1264780147909725e+00
5                                      6.0988989086123544e+00
6                                      8.4234293477309330e-01
7                                      8.3865629314550150e-01
8                                      8.4187858701620133e-01
9                                      8.5768564097647015e-01
10                                     8.4262503575172776e-01
11                                     5.9866584470859845e+00
12                                     7.2295204209786910e+00
13                                     6.8485425601584382e-01
14                                     6.7733072484562196e-01
15                                     7.9439619584012311e-01
16                                     1.1487967913623320e+00
17                                     2.8742846503660061e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1303402161025744e-01
1                                     -1.9929587255047210e-01
2                                      2.1785692787956368e-01
3                                     -1.9255827886322496e-01
4                                     -1.2647801479097254e-01
5                                     -9.8898908612354397e-02
6                                      1.5765706522690670e-01
7                                      1.6134370685449850e-01
8                                      1.5812141298379867e-01
9                                      1.4231435902352985e-01
10                                     1.5737496424827224e-01
11                                     1.3341552914015509e-02
12                                    -2.2952042097869096e-01
13                                     3.1514574398415618e-01
14                                     3.2266927515437804e-01
15                                     2.0560380415987689e-01
16                                    -1.4879679136233204e-01
17                                     2.5715349633993867e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8781303424918931e+00
1                                      3.9913880288476298e+00
2                                      3.5883258021428777e+00
3                                      3.9363136650932598e+00
4                                      3.9142799450057915e+00
5                                      3.8859318428543457e+00
6                                      9.6302468868686086e-01
7                                      9.6027091785954655e-01
8                                      9.6816329776931420e-01
9                                      9.7652311154674143e-01
10                                     9.6347673440200055e-01
11                                     3.9347577866124190e+00
12                                     3.3502628911888515e+00
13                                     9.0840245407778042e-01
14                                     9.0134134890059370e-01
15                                     9.6852901924248469e-01
16                                     9.9791114193655539e-01
17                                     1.9234672606452179e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8781303424918372e+00
1                                      3.9913880288473784e+00
2                                      3.5883258021427089e+00
3                                      3.9363136650930430e+00
4                                      3.9142799450054895e+00
5                                      3.8859318428541139e+00
6                                      9.6302468868689084e-01
7                                      9.6027091785952901e-01
8                                      9.6816329776930166e-01
9                                      9.7652311154667504e-01
10                                     9.6347673440197512e-01
11                                     3.9347577866124483e+00
12                                     3.3502628911888603e+00
13                                     9.0840245407777254e-01
14                                     9.0134134890060635e-01
15                                     9.6852901924247958e-01
16                                     9.9791114193654695e-01
17                                     1.9234672606452961e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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7                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 70
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671069341292739e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 70
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671069341292739e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8823411188950274e+01
   &eCorr [&Type "Double"]      -3.8545917895236332e+00
   &eXC [&Type "Double"]      -9.2678002978473913e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 70
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8526957999999998e-02
   &NPoints [&Type "Integer"] 1669
   &SurfaceArea [&Type "Double"]       6.3192565168299996e+02
$End
$SCF_Timings
   &GeometryIndex 70
   &TOTAL [&Type "Double"]       1.9671810000000001e+01
   &PREP [&Type "Double"]       1.4409660000000000e+00
   &FOCK [&Type "Double"]       1.6091926000000001e+01
   &DENS [&Type "Double"]       1.2225699999999762e-01
   &ETOT [&Type "Double"]       1.2864239999999962e+00
   &POP [&Type "Double"]       2.8677700000000073e-01
   &TRAFO [&Type "Double"]       4.4626999999998418e-02
   &DIIS [&Type "Double"]       6.5593999999999930e-02
   &SOSCF [&Type "Double"]       1.1889690000000006e+00
   &XC [&Type "Double"]       3.9763269999999991e+00
   &FOCKSTART [&Type "Double"]       2.0965399999999867e-01
   &SOLV [&Type "Double"]       1.0319579999999964e+00
   &SOLV_INIT [&Type "Double"]       1.1568599999999996e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.3780100000001561e-01
   &INT_DENS [&Type "Double"]       1.3545600000001112e-01
   &INT_DENSIO [&Type "Double"]       4.2647857299999996e+03
   &INT_FUNC [&Type "Double"]       1.1865000000011339e-02
   &INT_POT [&Type "Double"]       1.3716099999997677e-01
   &INT_POTIO [&Type "Double"]       6.1280000000230039e-03
   &INT_SUM [&Type "Double"]       2.5578799999999902e-01
   &SPLITRIJ [&Type "Double"]       6.8409599999999671e-01
   &COSX [&Type "Double"]       5.9723369999999987e+00
$End
$VdW_Correction
   &GeometryIndex 70
   &vdW [&Type "Double"]      -3.5303721529759198e-02
$End
$Single_Point_Data
   &GeometryIndex 70
   &FinalEnergy [&Type "Double"]      -1.9671422378508037e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 70
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.4003126950434837e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -9.0550686422454256e-06
1                                     -2.0760678174394949e-06
2                                     -2.2631035724818226e-05
3                                     -6.7465049688679988e-05
4                                      2.0279849046646697e-05
5                                     -9.8007208522368425e-05
6                                      3.8832318301040912e-04
7                                      7.4901059183713790e-05
8                                     -2.7414787281083454e-04
9                                     -5.4272070317717969e-05
10                                    -1.4368963766941398e-04
11                                     9.7650328952962758e-05
12                                     1.2353166892060279e-04
13                                     3.0847195419726650e-05
14                                     5.1796851245124035e-05
15                                    -1.1256624704224889e-05
16                                     4.1642058530668314e-05
17                                    -4.7318343661127553e-05
18                                     1.2303966518252443e-05
19                                    -2.5467224607216417e-05
20                                    -2.0082837986794174e-05
21                                     7.7466327799434779e-06
22                                    -9.2329918999521979e-06
23                                    -2.3860366498720280e-06
24                                     2.3525517750822293e-06
25                                    -1.8527467345656620e-05
26                                    -1.6654665896690958e-05
27                                    -5.0942190243647686e-06
28                                     1.4202847895292928e-05
29                                     1.1450847370706244e-05
30                                    -1.4703154963068983e-06
31                                     1.2482980686047472e-05
32                                     1.1896961964350824e-05
33                                     6.4267714752879379e-04
34                                    -1.6161532482554869e-03
35                                    -3.6420891851674029e-03
36                                     3.8781626147561891e-04
37                                    -1.8480950999999810e-04
38                                    -2.6724863584986206e-04
39                                     1.6263155677049651e-04
40                                    -1.6683393864399702e-05
41                                     1.6415153376718862e-05
42                                     1.2767786086551682e-04
43                                    -1.4929122366391602e-05
44                                    -1.9028565146647397e-05
45                                     1.2561014250408133e-04
46                                    -7.3257896088912890e-05
47                                    -2.2595557094872600e-04
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49                                     1.9602908734519878e-03
50                                     5.5661371026244954e-03
51                                    -1.0538859357220654e-03
52                                    -4.9820408032777007e-05
53                                    -1.1197973781997095e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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                                                         0

0                                     -1.9671069445049143e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$End
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12                                     6.4062194629073665e-05
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15                                    -1.5352312230751831e-06
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              H      0.428132752542    7.959555042152    2.842030107867
              H      2.657402451460    4.172279006595   -0.887616425580
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$SCF_Energy
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                                                         0

0                                     -1.9671069705440359e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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$Solvation_Details
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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                                                         0

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$Geometry
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$SCF_Energy
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                                                         0

0                                     -1.9671069697576083e+03
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$DFT_Energy
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$SCF_Timings
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$SCF_Nuc_Gradient
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21                                     7.9634394056451075e-06
22                                    -1.3244926878572440e-05
23                                    -4.2357453892717012e-06
24                                     8.3347259095781668e-06
25                                    -1.4376406123356623e-05
26                                    -2.2254977774599629e-05
27                                    -3.6617297852153496e-06
28                                     2.6366969788507093e-05
29                                     1.9363567618600774e-05
30                                    -5.1646413712499280e-06
31                                     9.6731225643190458e-06
32                                     1.6365480299513740e-05
33                                     1.9600550978631876e-03
34                                    -1.6886775154855969e-03
35                                    -3.9493759361229003e-03
36                                    -3.2768286496884073e-05
37                                    -6.5612746065395492e-05
38                                    -2.7718151888913645e-04
39                                    -8.6519472927816987e-05
40                                     3.8397756092024214e-06
41                                    -1.7066924816781575e-05
42                                    -8.2811925805001852e-05
43                                     4.8927431561920681e-05
44                                    -3.0356153154211473e-06
45                                    -2.0623994371507141e-05
46                                     5.4465433362662448e-05
47                                     1.0441475156048089e-04
48                                    -1.2838347778577730e-03
49                                     1.6351781812171935e-03
50                                     4.0120708488926952e-03
51                                    -2.8427660917233950e-04
52                                     1.0131785189030422e-04
53                                     3.1191502186868770e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 74
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.580426616655    3.406399904939    2.971788644734
              C     -3.498458773602    4.972810427553    2.751749121466
              C     -1.305856211285    4.485571996599    4.166190073443
              C     -1.234910155449    2.392570802753    5.797703124250
              C     -3.325370448566    0.840809158039    6.010386044090
              C     -5.496174283068    1.339729306949    4.598210928677
              H     -7.266293778482    3.789557171983    1.881563546142
              H     -7.122106686538    0.111283808699    4.770504142252
              H     -3.540966175621    6.578853740278    1.485240377156
              H      0.435743342446    1.962194155367    6.895747520329
              H     -3.273391965091   -0.765715041492    7.273071111871
              C      0.778701970034    6.211850350720    3.850779135717
              N      2.939058762631    6.181410265525    5.254880401159
              H      3.141905328106    4.937392110370    6.696604639073
              H      3.908467566076    7.820671713817    5.466456255138
              H      0.426920830894    7.957077000544    2.839685079005
              H      2.648927118521    4.168635406250   -0.888823756210
              Cu     3.596124137208    4.727720319120    1.713252250029
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 74
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1314929845654564e-01
1                                     -1.9944507458163052e-01
2                                      2.1489191683444542e-01
3                                     -1.9195402067467349e-01
4                                     -1.2719400606407838e-01
5                                     -9.8925585792109416e-02
6                                      1.5760064257183526e-01
7                                      1.6127676435297333e-01
8                                      1.5805609256466158e-01
9                                      1.4231830334743956e-01
10                                     1.5729693188645011e-01
11                                     1.7439228134731977e-02
12                                    -2.3149802388047558e-01
13                                     3.1477376676152713e-01
14                                     3.2246795331960354e-01
15                                     2.0493856368519525e-01
16                                    -1.5235481387676808e-01
17                                     2.6346065986759726e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 74
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1290854907420123e-01
1                                     -5.5833720832641376e-02
2                                     -1.3913130351086966e-01
3                                     -6.6938652614069838e-02
4                                     -1.1171786781272441e-01
5                                     -8.6167306013360978e-02
6                                      1.5825418075582554e-01
7                                      1.5849150961617708e-01
8                                      1.6449689695202063e-01
9                                      1.5893936517618457e-01
10                                     1.5808002103712504e-01
11                                    -1.3959589312854614e-01
12                                     1.4562321032394276e-01
13                                     2.1689844543837389e-01
14                                     2.2679406380787603e-01
15                                     1.8971487239424178e-01
16                                    -1.7290521138441650e-01
17                                     3.0790593886925421e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 74
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4387317316842647e+00
1                                      1.3723043292649639e+00
2                                      9.6893100714465219e-01
3                                      1.2921349182951516e+00
4                                      9.6482233532159256e-01
5                                      1.2497456920277399e+00
6                                      1.1022146089532230e+00
7                                      1.4683673093309513e+00
8                                      9.6531016716007123e-01
9                                      1.3579197393398603e+00
10                                     9.6497569153949414e-01
11                                     9.6089293932912356e-01
12                                     1.1750300417459565e+00
13                                     9.2658094698311033e-01
14                                     5.7814203882598947e-01
15                                     8.7798702744490231e-01
16                                     8.7656045447601116e-01
17                                     3.0720522856025390e-01
18                                     8.9264315715994225e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131492984565430e+00
1                                      6.1994450745816323e+00
2                                      5.7851080831655528e+00
3                                      6.1919540206746762e+00
4                                      6.1271940060640731e+00
5                                      6.0989255857921130e+00
6                                      8.4239935742816519e-01
7                                      8.3872323564702667e-01
8                                      8.4194390743533853e-01
9                                      8.5768169665256011e-01
10                                     8.4270306811355011e-01
11                                     5.9825607718652654e+00
12                                     7.2314980238804765e+00
13                                     6.8522623323847287e-01
14                                     6.7753204668039690e-01
15                                     7.9506143631480486e-01
16                                     1.1523548138767681e+00
17                                     2.8736539340132410e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1314929845654298e-01
1                                     -1.9944507458163230e-01
2                                      2.1489191683444719e-01
3                                     -1.9195402067467615e-01
4                                     -1.2719400606407305e-01
5                                     -9.8925585792112969e-02
6                                      1.5760064257183481e-01
7                                      1.6127676435297333e-01
8                                      1.5805609256466147e-01
9                                      1.4231830334743989e-01
10                                     1.5729693188644989e-01
11                                     1.7439228134734641e-02
12                                    -2.3149802388047647e-01
13                                     3.1477376676152713e-01
14                                     3.2246795331960310e-01
15                                     2.0493856368519514e-01
16                                    -1.5235481387676808e-01
17                                     2.6346065986759015e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8781552294612656e+00
1                                      3.9915027638920613e+00
2                                      3.5913056842072741e+00
3                                      3.9352685732658887e+00
4                                      3.9147109617506555e+00
5                                      3.8858093078599349e+00
6                                      9.6303056035342338e-01
7                                      9.6028980930227414e-01
8                                      9.6815876360597408e-01
9                                      9.7646513592251760e-01
10                                     9.6351277392751866e-01
11                                     3.9322462989777183e+00
12                                     3.3499305857379706e+00
13                                     9.0880716574924492e-01
14                                     9.0158046393319435e-01
15                                     9.6836759336043410e-01
16                                     9.9674205572331509e-01
17                                     1.9187993896363054e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8781552294614308e+00
1                                      3.9915027638921536e+00
2                                      3.5913056842072137e+00
3                                      3.9352685732656658e+00
4                                      3.9147109617504920e+00
5                                      3.8858093078598017e+00
6                                      9.6303056035343571e-01
7                                      9.6028980930224639e-01
8                                      9.6815876360598041e-01
9                                      9.7646513592250117e-01
10                                     9.6351277392754398e-01
11                                     3.9322462989776668e+00
12                                     3.3499305857379600e+00
13                                     9.0880716574925158e-01
14                                     9.0158046393320113e-01
15                                     9.6836759336044009e-01
16                                     9.9674205572331176e-01
17                                     1.9187993896362627e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 74
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671070409980648e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 74
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671070409980648e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8822431258587272e+01
   &eCorr [&Type "Double"]      -3.8544390828752828e+00
   &eXC [&Type "Double"]      -9.2676870341462561e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 74
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8582189000000001e-02
   &NPoints [&Type "Integer"] 1672
   &SurfaceArea [&Type "Double"]       6.3209281380400000e+02
$End
$SCF_Timings
   &GeometryIndex 74
   &TOTAL [&Type "Double"]       7.0292760000000003e+00
   &PREP [&Type "Double"]       1.4804919999999999e+00
   &FOCK [&Type "Double"]       5.6818260000000000e+00
   &DENS [&Type "Double"]       4.7348000000002166e-02
   &ETOT [&Type "Double"]       3.2005000000001171e-02
   &POP [&Type "Double"]       2.1774899999999953e-01
   &TRAFO [&Type "Double"]       4.0637000000000256e-02
   &DIIS [&Type "Double"]       5.0310000000000077e-02
   &SOSCF [&Type "Double"]       1.5749799999999858e-01
   &XC [&Type "Double"]       1.0923249999999998e+00
   &FOCKSTART [&Type "Double"]       2.1596000000000393e-02
   &SOLV [&Type "Double"]       5.0995399999999957e-01
   &SOLV_INIT [&Type "Double"]       1.0474300000000003e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.0759999999996364e-02
   &INT_DENS [&Type "Double"]       5.4762000000001532e-02
   &INT_DENSIO [&Type "Double"]       1.1230496789999997e+03
   &INT_FUNC [&Type "Double"]       4.3200000000025440e-03
   &INT_POT [&Type "Double"]       6.1063999999995122e-02
   &INT_POTIO [&Type "Double"]       2.2510000000059982e-03
   &INT_SUM [&Type "Double"]       9.4400000000049999e-04
   &SPLITRIJ [&Type "Double"]       2.9945199999999961e-01
   &COSX [&Type "Double"]       4.4323420000000002e+00
$End
$VdW_Correction
   &GeometryIndex 74
   &vdW [&Type "Double"]      -3.5288629072687427e-02
$End
$Single_Point_Data
   &GeometryIndex 74
   &FinalEnergy [&Type "Double"]      -1.9671423296271375e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 74
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8417198492588498e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6694881201676907e+01
1                                      3.2757218611132650e+00
2                                     -5.3649146472370406e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5379285986290361e+01
1                                     -1.9677120427965455e+00
2                                      7.5175156892582580e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.3155952153865460e+00
1                                      1.3080098183167195e+00
2                                      2.1526010420212174e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 75
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.577591944525    3.405130475994    2.968303951638
              C     -3.495177581510    4.970917311915    2.748049242579
              C     -1.303425251120    4.484405775316    4.164058815031
              C     -1.233823290526    2.392824562780    5.797452119198
              C     -3.324722625174    0.841681393382    6.010332004583
              C     -5.494650872840    1.339833921157    4.596539964120
              H     -7.262793563736    3.787713669417    1.876847935759
              H     -7.120935204915    0.111878982493    4.769009699991
              H     -3.536672409812    6.575897994566    1.480159006188
              H      0.436131413432    1.963062853033    6.896800740624
              H     -3.273772796327   -0.763756311856    7.274441772258
              C      0.781617653195    6.210052553877    3.848394741085
              N      2.942614126612    6.180585172422    5.255637383565
              H      3.145489959083    4.937980829049    6.698577437075
              H      3.912790553891    7.819526680348    5.466174955573
              H      0.431103720981    7.954609713831    2.835704204751
              H      2.614746754140    4.180417806834   -0.867853476263
              Cu     3.590965320711    4.726059213453    1.716358140568
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 75
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1319068070782201e-01
1                                     -2.0013446268533297e-01
2                                      2.1781902660332975e-01
3                                     -1.9271136276616296e-01
4                                     -1.2710012249944747e-01
5                                     -9.9419040823862659e-02
6                                      1.5745778087346873e-01
7                                      1.6110475053128881e-01
8                                      1.5783576013674272e-01
9                                      1.4215867359305812e-01
10                                     1.5716792182878170e-01
11                                     1.5476979951887238e-02
12                                    -2.3374858391961428e-01
13                                     3.1457197213820631e-01
14                                     3.2216290807620429e-01
15                                     2.0413426073372953e-01
16                                    -1.5373885593729697e-01
17                                     2.7015307487287643e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 75
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1310018505595920e-01
1                                     -5.6128226405617987e-02
2                                     -1.3918863351500654e-01
3                                     -6.7257879226342965e-02
4                                     -1.1193687491521587e-01
5                                     -8.6640701276024856e-02
6                                      1.5819013637580992e-01
7                                      1.5840670739414897e-01
8                                      1.6442581630019681e-01
9                                      1.5888265625815912e-01
10                                     1.5801135592338289e-01
11                                    -1.4078856973989673e-01
12                                     1.4407170266033020e-01
13                                     2.1668144475979723e-01
14                                     2.2653601069250451e-01
15                                     1.8963822756145332e-01
16                                    -1.7169659123425585e-01
17                                     3.1189360344255945e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 75
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4387067887829748e+00
1                                      1.3723094647051874e+00
2                                      9.6901018269924588e-01
3                                      1.2926220655389837e+00
4                                      9.6494820394651815e-01
5                                      1.2504154176937612e+00
6                                      1.0992965923081752e+00
7                                      1.4680010115701900e+00
8                                      9.6542375522544854e-01
9                                      1.3583638945652876e+00
10                                     9.6498724569879535e-01
11                                     9.6094926015522231e-01
12                                     1.1732428293731783e+00
13                                     9.2709591576535766e-01
14                                     5.8349698698794339e-01
15                                     8.7813364606235267e-01
16                                     8.7679656912946546e-01
17                                     3.0735164060861475e-01
18                                     8.9091272755177520e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131906807078202e+00
1                                      6.2001344626853303e+00
2                                      5.7821809733966685e+00
3                                      6.1927113627661576e+00
4                                      6.1271001224994439e+00
5                                      6.0994190408238618e+00
6                                      8.4254221912653071e-01
7                                      8.3889524946871197e-01
8                                      8.4216423986325728e-01
9                                      8.5784132640694133e-01
10                                     8.4283207817121830e-01
11                                     5.9845230200481110e+00
12                                     7.2337485839196116e+00
13                                     6.8542802786179402e-01
14                                     6.7783709192379549e-01
15                                     7.9586573926627069e-01
16                                     1.1537388559372967e+00
17                                     2.8729846925127145e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1319068070782023e-01
1                                     -2.0013446268533031e-01
2                                      2.1781902660333152e-01
3                                     -1.9271136276615763e-01
4                                     -1.2710012249944391e-01
5                                     -9.9419040823861771e-02
6                                      1.5745778087346929e-01
7                                      1.6110475053128803e-01
8                                      1.5783576013674272e-01
9                                      1.4215867359305867e-01
10                                     1.5716792182878170e-01
11                                     1.5476979951889014e-02
12                                    -2.3374858391961162e-01
13                                     3.1457197213820598e-01
14                                     3.2216290807620451e-01
15                                     2.0413426073372931e-01
16                                    -1.5373885593729675e-01
17                                     2.7015307487285511e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8780356483161604e+00
1                                      3.9924896554124194e+00
2                                      3.5852955871032934e+00
3                                      3.9361388204068035e+00
4                                      3.9145608764208948e+00
5                                      3.8860099201895224e+00
6                                      9.6305248382376019e-01
7                                      9.6033513514204905e-01
8                                      9.6823289889883579e-01
9                                      9.7651749229966867e-01
10                                     9.6353109799489389e-01
11                                     3.9349319035278967e+00
12                                     3.3483603375344781e+00
13                                     9.0903833652308341e-01
14                                     9.0189076516452071e-01
15                                     9.6934190818830090e-01
16                                     9.9725588523219177e-01
17                                     1.9216346999606841e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8780356483160716e+00
1                                      3.9924896554124816e+00
2                                      3.5852955871034808e+00
3                                      3.9361388204070202e+00
4                                      3.9145608764207953e+00
5                                      3.8860099201895224e+00
6                                      9.6305248382375286e-01
7                                      9.6033513514205249e-01
8                                      9.6823289889883335e-01
9                                      9.7651749229972995e-01
10                                     9.6353109799485048e-01
11                                     3.9349319035277768e+00
12                                     3.3483603375343431e+00
13                                     9.0903833652308119e-01
14                                     9.0189076516450184e-01
15                                     9.6934190818827459e-01
16                                     9.9725588523219932e-01
17                                     1.9216346999606344e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 75
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671067656610635e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 75
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671067656610635e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8823291900918420e+01
   &eCorr [&Type "Double"]      -3.8546036333003553e+00
   &eXC [&Type "Double"]      -9.2677895534218777e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 75
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8466798999999994e-02
   &NPoints [&Type "Integer"] 1668
   &SurfaceArea [&Type "Double"]       6.3170038650300000e+02
$End
$SCF_Timings
   &GeometryIndex 75
   &TOTAL [&Type "Double"]       1.1897261000000000e+01
   &PREP [&Type "Double"]       1.5729770000000001e+00
   &FOCK [&Type "Double"]       9.4717719999999996e+00
   &DENS [&Type "Double"]       1.1195200000000050e-01
   &ETOT [&Type "Double"]       6.3422000000001422e-02
   &POP [&Type "Double"]       2.9343100000000000e-01
   &TRAFO [&Type "Double"]       4.3633000000001587e-02
   &DIIS [&Type "Double"]       4.9644000000000243e-02
   &SOSCF [&Type "Double"]       3.9392499999999808e-01
   &XC [&Type "Double"]       2.1821320000000011e+00
   &FOCKSTART [&Type "Double"]       2.8442000000000967e-02
   &SOLV [&Type "Double"]       1.1659800000000025e+00
   &SOLV_INIT [&Type "Double"]       1.0120499999999999e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.1431500000001149e-01
   &INT_DENS [&Type "Double"]       1.0210599999999959e-01
   &INT_DENSIO [&Type "Double"]       2.7498433740000000e+03
   &INT_FUNC [&Type "Double"]       1.0458999999996443e-02
   &INT_POT [&Type "Double"]       1.0012099999999435e-01
   &INT_POTIO [&Type "Double"]       4.4370000000095722e-03
   &INT_SUM [&Type "Double"]       9.1705999999999843e-02
   &SPLITRIJ [&Type "Double"]       5.4667799999999955e-01
   &COSX [&Type "Double"]       5.8615599999999972e+00
$End
$VdW_Correction
   &GeometryIndex 75
   &vdW [&Type "Double"]      -3.5314456296385091e-02
$End
$Single_Point_Data
   &GeometryIndex 75
   &FinalEnergy [&Type "Double"]      -1.9671420801173599e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 75
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.1856943622602473e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -9.7324688778426742e-06
1                                      7.1359282100866059e-06
2                                     -2.4195541641233893e-05
3                                     -2.5410559198045415e-05
4                                      3.6315071510540416e-07
5                                     -9.2722519231803032e-05
6                                      1.4383139282435437e-04
7                                      1.1534960202502060e-04
8                                     -1.3780766069935763e-04
9                                      3.0390182109273230e-06
10                                    -5.2327512237710543e-05
11                                     4.7126421974881126e-05
12                                     7.8024918283498365e-05
13                                     1.7157192412493557e-05
14                                     4.4959586332427341e-05
15                                    -6.7835223691574843e-06
16                                     2.0226094795400376e-05
17                                    -2.8146772254642136e-05
18                                     1.5782616042113473e-05
19                                    -2.2321459118872415e-05
20                                    -2.1089051502660414e-05
21                                     7.6614423429609052e-06
22                                    -8.1571892781926575e-06
23                                    -4.5919250573422239e-06
24                                    -1.5598172943887315e-06
25                                    -1.9793031419401008e-05
26                                    -2.1269528636708385e-05
27                                    -1.8634712848833806e-05
28                                    -1.6566630713419456e-05
29                                     2.3943442806810761e-05
30                                     7.7306414806143300e-06
31                                     1.5538599387920589e-05
32                                     1.5262540070678490e-05
33                                     1.0166848761790485e-03
34                                    -1.8421137381713672e-03
35                                    -4.1415155238793480e-03
36                                     4.6354769004006521e-04
37                                    -1.0827410227338524e-04
38                                    -8.6368003100883940e-05
39                                     9.2700727745204732e-05
40                                    -3.6967824725215909e-06
41                                     4.1586365444293077e-05
42                                     7.5437134839982986e-05
43                                     1.5819552281206857e-05
44                                     2.1253117137442617e-05
45                                    -2.6327627483227894e-05
46                                    -4.5533727937564447e-05
47                                    -1.3064460866850635e-04
48                                    -1.1526574599962319e-03
49                                     1.8584114764809516e-03
50                                     4.9282332625099580e-03
51                                    -6.6333438234447576e-04
52                                     6.8782411869774946e-05
53                                    -4.3401359380697063e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 76
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.577702744990    3.404932403724    2.968704088299
              C     -3.495215022398    4.970643766270    2.748012913550
              C     -1.303136035435    4.484003377147    4.163297786553
              C     -1.233732510819    2.392976031209    5.797229831110
              C     -3.324779197004    0.841950600046    6.010769037801
              C     -5.494779677669    1.339850668532    4.597185419699
              H     -7.263056299058    3.787516675418    1.877454421154
              H     -7.121156825030    0.112075289722    4.770132748619
              H     -3.536782313974    6.575422037908    1.479862967614
              H      0.436294461326    1.963656555353    6.896636509270
              H     -3.273859601152   -0.763112074474    7.275371639466
              C      0.782507084369    6.209507076924    3.847196385347
              N      2.941697775819    6.179728735504    5.255604341740
              H      3.142740943937    4.936866880656    6.698419951777
              H      3.911107405187    7.818831947055    5.467456875372
              H      0.432457140616    7.954883724638    2.835893582671
              H      2.616533954700    4.182887056176   -0.869999083982
              Cu     3.592755423136    4.726201846206    1.715759222262
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 76
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1316269557516101e-01
1                                     -2.0018709715020133e-01
2                                      2.1740738576671692e-01
3                                     -1.9261287910535252e-01
4                                     -1.2722234494882567e-01
5                                     -9.9458600822786458e-02
6                                      1.5744654883017706e-01
7                                      1.6110029517257152e-01
8                                      1.5783719753198222e-01
9                                      1.4208641252117538e-01
10                                     1.5716052950705595e-01
11                                     1.5759126076337893e-02
12                                    -2.3353775016457323e-01
13                                     3.1448579445572289e-01
14                                     3.2213210974877282e-01
15                                     2.0410055542772976e-01
16                                    -1.5403049834923288e-01
17                                     2.7069591107845881e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 76
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1310907308160090e-01
1                                     -5.6199675475648192e-02
2                                     -1.3914231683355283e-01
3                                     -6.7333695281962314e-02
4                                     -1.1194819652353161e-01
5                                     -8.6715194708943955e-02
6                                      1.5818566547903468e-01
7                                      1.5840547393678617e-01
8                                      1.6441681022178667e-01
9                                      1.5885587520256883e-01
10                                     1.5800922540894780e-01
11                                    -1.4103632796455745e-01
12                                     1.4430707329507442e-01
13                                     2.1666073243993922e-01
14                                     2.2654853849110146e-01
15                                     1.8961582887734829e-01
16                                    -1.7162124752186769e-01
17                                     3.1210050403964473e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 76
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4386655948251770e+00
1                                      1.3723330193162055e+00
2                                      9.6901102677421480e-01
3                                      1.2928072024997437e+00
4                                      9.6495679485934616e-01
5                                      1.2505422459637476e+00
6                                      1.0991050541078131e+00
7                                      1.4678525221086764e+00
8                                      9.6544323379160346e-01
9                                      1.3585053524710178e+00
10                                     9.6498805606693250e-01
11                                     9.6093438882745508e-01
12                                     1.1734633375562789e+00
13                                     9.2718952068493299e-01
14                                     5.8310754421204147e-01
15                                     8.7818305660984131e-01
16                                     8.7681400096457962e-01
17                                     3.0738441494347268e-01
18                                     8.9074954189208977e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131626955751699e+00
1                                      6.2001870971502013e+00
2                                      5.7825926142332875e+00
3                                      6.1926128791053525e+00
4                                      6.1272223449488230e+00
5                                      6.0994586008227918e+00
6                                      8.4255345116982316e-01
7                                      8.3889970482742848e-01
8                                      8.4216280246801789e-01
9                                      8.5791358747882485e-01
10                                     8.4283947049294428e-01
11                                     5.9842408739236665e+00
12                                     7.2335377501645732e+00
13                                     6.8551420554427667e-01
14                                     6.7786789025122696e-01
15                                     7.9589944457227024e-01
16                                     1.1540304983492331e+00
17                                     2.8729304088921545e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1316269557516989e-01
1                                     -2.0018709715020133e-01
2                                      2.1740738576671248e-01
3                                     -1.9261287910535252e-01
4                                     -1.2722234494882301e-01
5                                     -9.9458600822791787e-02
6                                      1.5744654883017684e-01
7                                      1.6110029517257152e-01
8                                      1.5783719753198211e-01
9                                      1.4208641252117515e-01
10                                     1.5716052950705572e-01
11                                     1.5759126076333452e-02
12                                    -2.3353775016457323e-01
13                                     3.1448579445572333e-01
14                                     3.2213210974877304e-01
15                                     2.0410055542772976e-01
16                                    -1.5403049834923310e-01
17                                     2.7069591107845525e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8780092895016640e+00
1                                      3.9924043666565332e+00
2                                      3.5858540500810188e+00
3                                      3.9359346251548057e+00
4                                      3.9146360677122338e+00
5                                      3.8860794086926980e+00
6                                      9.6305488405356798e-01
7                                      9.6033919983575478e-01
8                                      9.6821209596169289e-01
9                                      9.7651062254688314e-01
10                                     9.6353591612491540e-01
11                                     3.9345199680975274e+00
12                                     3.3486111420808466e+00
13                                     9.0912562135597907e-01
14                                     9.0192218315584938e-01
15                                     9.6926849812406723e-01
16                                     9.9717823523432680e-01
17                                     1.9210631024092351e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8780092895012181e+00
1                                      3.9924043666565936e+00
2                                      3.5858540500811582e+00
3                                      3.9359346251548342e+00
4                                      3.9146360677120722e+00
5                                      3.8860794086924928e+00
6                                      9.6305488405347150e-01
7                                      9.6033919983572547e-01
8                                      9.6821209596170887e-01
9                                      9.7651062254687893e-01
10                                     9.6353591612486944e-01
11                                     3.9345199680972600e+00
12                                     3.3486111420807489e+00
13                                     9.0912562135597674e-01
14                                     9.0192218315583295e-01
15                                     9.6926849812402516e-01
16                                     9.9717823523431282e-01
17                                     1.9210631024092706e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 76
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671067729267540e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 76
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671067729267540e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8823438535608489e+01
   &eCorr [&Type "Double"]      -3.8546064139172178e+00
   &eXC [&Type "Double"]      -9.2678044949525713e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 76
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8484937999999994e-02
   &NPoints [&Type "Integer"] 1668
   &SurfaceArea [&Type "Double"]       6.3168137335400002e+02
$End
$SCF_Timings
   &GeometryIndex 76
   &TOTAL [&Type "Double"]       1.3447806000000000e+01
   &PREP [&Type "Double"]       1.1605500000000000e+00
   &FOCK [&Type "Double"]       1.1561064999999996e+01
   &DENS [&Type "Double"]       8.5923000000002858e-02
   &ETOT [&Type "Double"]       1.9205700000000014e-01
   &POP [&Type "Double"]       2.1718599999999988e-01
   &TRAFO [&Type "Double"]       3.8840999999999681e-02
   &DIIS [&Type "Double"]       4.9679999999999946e-02
   &SOSCF [&Type "Double"]       5.2173599999999842e-01
   &XC [&Type "Double"]       3.4822159999999980e+00
   &FOCKSTART [&Type "Double"]       2.6143999999999723e-02
   &SOLV [&Type "Double"]       6.1007800000000234e-01
   &SOLV_INIT [&Type "Double"]       9.6416999999999864e-02
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.4373000000002687e-02
   &INT_DENS [&Type "Double"]       7.8018999999986516e-02
   &INT_DENSIO [&Type "Double"]       2.8027610219999997e+03
   &INT_FUNC [&Type "Double"]       6.5670000000037643e-03
   &INT_POT [&Type "Double"]       7.0580999999995564e-02
   &INT_POTIO [&Type "Double"]       3.5219999999844820e-03
   &INT_SUM [&Type "Double"]       9.2452000000002421e-02
   &SPLITRIJ [&Type "Double"]       4.8685800000000001e-01
   &COSX [&Type "Double"]       7.0066930000000003e+00
$End
$VdW_Correction
   &GeometryIndex 76
   &vdW [&Type "Double"]      -3.5312884219726864e-02
$End
$Single_Point_Data
   &GeometryIndex 76
   &FinalEnergy [&Type "Double"]      -1.9671420858109739e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 76
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8342906949225313e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6724674630247019e+01
1                                      3.2582700214750102e+00
2                                     -5.3888370352306181e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5377397108525892e+01
1                                     -1.9572061989373264e+00
2                                      7.5161075757291824e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.3472775217211268e+00
1                                      1.3010638225376838e+00
2                                      2.1272705404985643e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 77
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574906854604    3.403667327487    2.965247786810
              C     -3.491972297596    4.968751734700    2.744324858882
              C     -1.300730480159    4.482832862990    4.161154725497
              C     -1.232658195730    2.393223458947    5.796958108667
              C     -3.324144388079    0.842819991593    6.010710933394
              C     -5.493282425710    1.339957763216    4.595535116778
              H     -7.259604859421    3.785681521936    1.872785807866
              H     -7.120011769702    0.112675583030    4.768671708952
              H     -3.532536736217    6.572468628153    1.474798922247
              H      0.436680178100    1.964514827828    6.897649320867
              H     -3.274243611374   -0.761157567009    7.276731812164
              C      0.785397614770    6.207700806718    3.844782795977
              N      2.945255744398    6.178890942956    5.256309228536
              H      3.146343272572    4.937439255693    6.700333395788
              H      3.915433957884    7.817674698943    5.467116449194
              H      0.436602450108    7.952408460729    2.831891071234
              H      2.582651508388    4.194730440481   -0.848822742232
              Cu     3.587620853931    4.724541859624    1.718809337702
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 77
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1312536831588815e-01
1                                     -2.0096624942089392e-01
2                                      2.2038030803803732e-01
3                                     -1.9330995127714168e-01
4                                     -1.2716952044018193e-01
5                                     -9.9994479656796642e-02
6                                      1.5731484994501921e-01
7                                      1.6092264485397545e-01
8                                      1.5762993084364674e-01
9                                      1.4193517103959685e-01
10                                     1.5701762919919005e-01
11                                     1.3736491532842621e-02
12                                    -2.3562616889006271e-01
13                                     3.1424314955657273e-01
14                                     3.2178762135322758e-01
15                                     2.0327282550811054e-01
16                                    -1.5538522046760739e-01
17                                     2.7733633659794776e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 77
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1330954678320992e-01
1                                     -5.6513007149144201e-02
2                                     -1.3925577994453331e-01
3                                     -6.7644781236774421e-02
4                                     -1.1218734744482450e-01
5                                     -8.7187557950620054e-02
6                                      1.5812299203611313e-01
7                                      1.5832010483654890e-01
8                                      1.6434681487843528e-01
9                                      1.5879961175182766e-01
10                                     1.5794233937297741e-01
11                                    -1.4218384163138342e-01
12                                     1.4288347917967936e-01
13                                     2.1642028348458386e-01
14                                     2.2626760616132191e-01
15                                     1.8952707971013516e-01
16                                    -1.7040627646898221e-01
17                                     3.1605782719745079e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 77
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4386817881532987e+00
1                                      1.3723078477760251e+00
2                                      9.6906663366605350e-01
3                                      1.2932994210633335e+00
4                                      9.6506718236527955e-01
5                                      1.2512469921164340e+00
6                                      1.0960576389749126e+00
7                                      1.4674678214644303e+00
8                                      9.6553422445622328e-01
9                                      1.3588699222778511e+00
10                                     9.6505060305583079e-01
11                                     9.6101468889419694e-01
12                                     1.1717030121325562e+00
13                                     9.2774798384173107e-01
14                                     5.8843862537449820e-01
15                                     8.7835616741537392e-01
16                                     8.7707395241186181e-01
17                                     3.0751336510450539e-01
18                                     8.8901064121096463e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131253683158899e+00
1                                      6.2009662494208921e+00
2                                      5.7796196919619662e+00
3                                      6.1933099512771417e+00
4                                      6.1271695204401837e+00
5                                      6.0999944796567975e+00
6                                      8.4268515005498057e-01
7                                      8.3907735514602444e-01
8                                      8.4237006915635293e-01
9                                      8.5806482896040359e-01
10                                     8.4298237080080995e-01
11                                     5.9862635084671574e+00
12                                     7.2356261688900627e+00
13                                     6.8575685044342727e-01
14                                     6.7821237864677242e-01
15                                     7.9672717449188946e-01
16                                     1.1553852204676074e+00
17                                     2.8722663663402066e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1312536831588993e-01
1                                     -2.0096624942089214e-01
2                                      2.2038030803803377e-01
3                                     -1.9330995127714168e-01
4                                     -1.2716952044018370e-01
5                                     -9.9994479656797530e-02
6                                      1.5731484994501943e-01
7                                      1.6092264485397556e-01
8                                      1.5762993084364707e-01
9                                      1.4193517103959641e-01
10                                     1.5701762919919005e-01
11                                     1.3736491532842621e-02
12                                    -2.3562616889006271e-01
13                                     3.1424314955657273e-01
14                                     3.2178762135322758e-01
15                                     2.0327282550811054e-01
16                                    -1.5538522046760739e-01
17                                     2.7733633659793355e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8778624291855674e+00
1                                      3.9935041922443384e+00
2                                      3.5795719776492412e+00
3                                      3.9368198084620332e+00
4                                      3.9144079781566461e+00
5                                      3.8862027034412208e+00
6                                      9.6307052500427215e-01
7                                      9.6038348658480976e-01
8                                      9.6828802135691083e-01
9                                      9.7656161605639791e-01
10                                     9.6355822763381405e-01
11                                     3.9372042586513443e+00
12                                     3.3471041678533471e+00
13                                     9.0938191766050192e-01
14                                     9.0225336176143200e-01
15                                     9.7024958952086138e-01
16                                     9.9769033055029266e-01
17                                     1.9237704419122039e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8778624291857140e+00
1                                      3.9935041922443570e+00
2                                      3.5795719776495103e+00
3                                      3.9368198084619843e+00
4                                      3.9144079781565306e+00
5                                      3.8862027034412066e+00
6                                      9.6307052500435497e-01
7                                      9.6038348658481643e-01
8                                      9.6828802135689562e-01
9                                      9.7656161605636482e-01
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                                                         0

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0                                     -1.9671065446116022e+03
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$DFT_Energy
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$SCF_Timings
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0                                     -1.9671065871859519e+03
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$DFT_Energy
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$Single_Point_Data
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   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4383972831629104e+00
1                                      1.3723706395837443e+00
2                                      9.6910862530486208e-01
3                                      1.2942500835446793e+00
4                                      9.6514175903951382e-01
5                                      1.2516709766400864e+00
6                                      1.0955283848488624e+00
7                                      1.4670821836560572e+00
8                                      9.6551928381832020e-01
9                                      1.3591610603609687e+00
10                                     9.6512057269672258e-01
11                                     9.6106089956476670e-01
12                                     1.1714651046855833e+00
13                                     9.2865312125278687e-01
14                                     5.8611704620576099e-01
15                                     8.7850706876082008e-01
16                                     8.7721831732100974e-01
17                                     3.0709271611402905e-01
18                                     8.8618581078162739e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132446862895158e+00
1                                      6.2005772447441920e+00
2                                      5.7823963758039012e+00
3                                      6.1928723911726431e+00
4                                      6.1278226421829176e+00
5                                      6.0999508897620522e+00
6                                      8.4275072630824110e-01
7                                      8.3912754001186973e-01
8                                      8.4239611936088710e-01
9                                      8.5789212412902893e-01
10                                     8.4306451035624863e-01
11                                     5.9831390117560979e+00
12                                     7.2377463673032585e+00
13                                     6.8607264383110356e-01
14                                     6.7835434224051294e-01
15                                     7.9755804152567444e-01
16                                     1.1590994622041462e+00
17                                     2.8715934881017386e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1324468628951578e-01
1                                     -2.0057724474419203e-01
2                                      2.1760362419609880e-01
3                                     -1.9287239117264310e-01
4                                     -1.2782264218291761e-01
5                                     -9.9950889762052242e-02
6                                      1.5724927369175890e-01
7                                      1.6087245998813027e-01
8                                      1.5760388063911290e-01
9                                      1.4210787587097107e-01
10                                     1.5693548964375137e-01
11                                     1.6860988243902142e-02
12                                    -2.3774636730325849e-01
13                                     3.1392735616889644e-01
14                                     3.2164565775948706e-01
15                                     2.0244195847432556e-01
16                                    -1.5909946220414617e-01
17                                     2.8406511898261400e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8778970751864517e+00
1                                      3.9927276788561468e+00
2                                      3.5820281745038294e+00
3                                      3.9358147137179182e+00
4                                      3.9147780251865338e+00
5                                      3.8859864456770126e+00
6                                      9.6307882729989180e-01
7                                      9.6039722316743892e-01
8                                      9.6822069206430417e-01
9                                      9.7638843450787671e-01
10                                     9.6360065220023783e-01
11                                     3.9362561329572312e+00
12                                     3.3464846499292644e+00
13                                     9.0976160893392488e-01
14                                     9.0245547580847352e-01
15                                     9.7061714921760189e-01
16                                     9.9646897381633770e-01
17                                     1.9179247925252980e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8778970751863096e+00
1                                      3.9927276788561361e+00
2                                      3.5820281745036988e+00
3                                      3.9358147137178836e+00
4                                      3.9147780251863926e+00
5                                      3.8859864456768900e+00
6                                      9.6307882729989713e-01
7                                      9.6039722316742637e-01
8                                      9.6822069206431105e-01
9                                      9.7638843450787305e-01
10                                     9.6360065220017221e-01
11                                     3.9362561329573102e+00
12                                     3.3464846499292413e+00
13                                     9.0976160893391533e-01
14                                     9.0245547580846708e-01
15                                     9.7061714921763109e-01
16                                     9.9646897381633970e-01
17                                     1.9179247925252341e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 82
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671065842132400e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 82
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671065842132400e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8823342809984226e+01
   &eCorr [&Type "Double"]      -3.8546107289269811e+00
   &eXC [&Type "Double"]      -9.2677953538911211e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 82
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8435940999999999e-02
   &NPoints [&Type "Integer"] 1669
   &SurfaceArea [&Type "Double"]       6.3138321448399995e+02
$End
$SCF_Timings
   &GeometryIndex 82
   &TOTAL [&Type "Double"]       9.5199290000000012e+00
   &PREP [&Type "Double"]       1.1013030000000001e+00
   &FOCK [&Type "Double"]       8.2059810000000013e+00
   &DENS [&Type "Double"]       7.2458000000001022e-02
   &ETOT [&Type "Double"]       5.6150000000002365e-02
   &POP [&Type "Double"]       2.3302600000000062e-01
   &TRAFO [&Type "Double"]       4.0459000000000245e-02
   &DIIS [&Type "Double"]       4.8947000000000074e-02
   &SOSCF [&Type "Double"]       2.4390400000000056e-01
   &XC [&Type "Double"]       2.0419250000000009e+00
   &FOCKSTART [&Type "Double"]       2.4913999999998770e-02
   &SOLV [&Type "Double"]       5.6094299999999997e-01
   &SOLV_INIT [&Type "Double"]       1.0072099999999995e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.4684000000005071e-02
   &INT_DENS [&Type "Double"]       6.2326999999992694e-02
   &INT_DENSIO [&Type "Double"]       1.7610119810000001e+03
   &INT_FUNC [&Type "Double"]       5.7470000000026111e-03
   &INT_POT [&Type "Double"]       5.8737999999993074e-02
   &INT_POTIO [&Type "Double"]       2.7480000000004168e-03
   &INT_SUM [&Type "Double"]       7.9243999999998316e-02
   &SPLITRIJ [&Type "Double"]       4.4192900000000024e-01
   &COSX [&Type "Double"]       4.5242009999999988e+00
$End
$VdW_Correction
   &GeometryIndex 82
   &vdW [&Type "Double"]      -3.5325486557115149e-02
$End
$Single_Point_Data
   &GeometryIndex 82
   &FinalEnergy [&Type "Double"]      -1.9671419096997972e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 82
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8294121319201371e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6810779711159309e+01
1                                      3.2216738960187463e+00
2                                     -5.4042458957028714e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5430216476479231e+01
1                                     -1.9255464394926465e+00
2                                      7.5065474401407091e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.3805632346800785e+00
1                                      1.2961274565260998e+00
2                                      2.1023015444378377e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 83
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574062286493    3.405023276496    2.966566988500
              C     -3.488319765999    4.965807811116    2.739874057695
              C     -1.296108062907    4.478017176821    4.153680298981
              C     -1.228485444084    2.389595256818    5.790241752601
              C     -3.322480218863    0.842774816469    6.009478579990
              C     -5.493559006062    1.342683435891    4.598661520127
              H     -7.260012319482    3.789360189373    1.876815387787
              H     -7.122300416617    0.118680165766    4.775991233220
              H     -3.528380730129    6.568080611383    1.468468307419
              H      0.442834645323    1.957273090296    6.886606687214
              H     -3.272308443716   -0.760651088945    7.276218728818
              C      0.793456537538    6.200915767136    3.834413991794
              N      2.943681745834    6.180995463153    5.262535703020
              H      3.133757187659    4.945855129596    6.713277135701
              H      3.908363741131    7.822559429965    5.475603389778
              H      0.443353950665    7.944820630536    2.820670100602
              H      2.554461670932    4.208826680727   -0.838350776933
              Cu     3.598001176830    4.718204755416    1.724235552009
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 83
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1322990143163203e-01
1                                     -2.0131926936826439e-01
2                                      2.2065713595532976e-01
3                                     -1.9360006721601497e-01
4                                     -1.2776733521029993e-01
5                                     -1.0045618144774249e-01
6                                      1.5711065755153109e-01
7                                      1.6069036035614181e-01
8                                      1.5739721013864538e-01
9                                      1.4196810711786778e-01
10                                     1.5680520244687723e-01
11                                     1.4711100905051566e-02
12                                    -2.3979638416670035e-01
13                                     3.1368348439572924e-01
14                                     3.2130536292743295e-01
15                                     2.0162624012332742e-01
16                                    -1.6027233850468980e-01
17                                     2.9048661542750054e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 83
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1353418229120305e-01
1                                     -5.7167617960904415e-02
2                                     -1.3933279492268813e-01
3                                     -6.8261266749253480e-02
4                                     -1.1247941549737828e-01
5                                     -8.7877826443802931e-02
6                                      1.5803283707361204e-01
7                                      1.5821146633413885e-01
8                                      1.6423712054804795e-01
9                                      1.5873870960946956e-01
10                                     1.5784684451032394e-01
11                                    -1.4406784605330625e-01
12                                     1.4168042975631945e-01
13                                     2.1601821382205033e-01
14                                     2.2586541787813363e-01
15                                     1.8924983585477317e-01
16                                    -1.6801598760561642e-01
17                                     3.2085606213733442e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 83
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4383736284351416e+00
1                                      1.3723441535468206e+00
2                                      9.6918776443275623e-01
3                                      1.2947623008602336e+00
4                                      9.6525892348350095e-01
5                                      1.2523923899145146e+00
6                                      1.0923523472597962e+00
7                                      1.4666975973771061e+00
8                                      9.6560594395970989e-01
9                                      1.3595713092103925e+00
10                                     9.6515278607433297e-01
11                                     9.6112711977797538e-01
12                                     1.1696429575221436e+00
13                                     9.2923771441577752e-01
14                                     5.9141453896787466e-01
15                                     8.7868829040252017e-01
16                                     8.7748077896853627e-01
17                                     3.0717326192078620e-01
18                                     8.8443391726527498e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132299014316320e+00
1                                      6.2013192693682644e+00
2                                      5.7793428640446782e+00
3                                      6.1936000672160159e+00
4                                      6.1277673352102990e+00
5                                      6.1004561814477443e+00
6                                      8.4288934244846880e-01
7                                      8.3930963964385807e-01
8                                      8.4260278986135506e-01
9                                      8.5803189288213200e-01
10                                     8.4319479755312288e-01
11                                     5.9852888990949484e+00
12                                     7.2397963841667030e+00
13                                     6.8631651560427098e-01
14                                     6.7869463707256683e-01
15                                     7.9837375987667247e-01
16                                     1.1602723385046894e+00
17                                     2.8709513384572482e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1322990143163203e-01
1                                     -2.0131926936826439e-01
2                                      2.2065713595532177e-01
3                                     -1.9360006721601586e-01
4                                     -1.2776733521029904e-01
5                                     -1.0045618144774426e-01
6                                      1.5711065755153120e-01
7                                      1.6069036035614193e-01
8                                      1.5739721013864494e-01
9                                      1.4196810711786800e-01
10                                     1.5680520244687712e-01
11                                     1.4711100905051566e-02
12                                    -2.3979638416670301e-01
13                                     3.1368348439572902e-01
14                                     3.2130536292743317e-01
15                                     2.0162624012332753e-01
16                                    -1.6027233850468936e-01
17                                     2.9048661542751830e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

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1                                      3.9937277118990355e+00
2                                      3.5756630834345557e+00
3                                      3.9366996535449825e+00
4                                      3.9145962629837801e+00
5                                      3.8861354131644008e+00
6                                      9.6309820704145221e-01
7                                      9.6044505776409794e-01
8                                      9.6829609647173775e-01
9                                      9.7642964721517134e-01
10                                     9.6362109775415616e-01
11                                     3.9388152534195546e+00
12                                     3.3448776907517459e+00
13                                     9.1001225982673484e-01
14                                     9.0277475275475005e-01
15                                     9.7159227921290370e-01
16                                     9.9698406969085696e-01
17                                     1.9204592035942341e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8777200613758316e+00
1                                      3.9937277118991492e+00
2                                      3.5756630834346694e+00
3                                      3.9366996535450864e+00
4                                      3.9145962629834452e+00
5                                      3.8861354131641059e+00
6                                      9.6309820704147420e-01
7                                      9.6044505776411881e-01
8                                      9.6829609647172377e-01
9                                      9.7642964721524184e-01
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12                                     3.3448776907517797e+00
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14                                     9.0277475275474173e-01
15                                     9.7159227921292390e-01
16                                     9.9698406969085296e-01
17                                     1.9204592035942269e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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   &State [&Type "Integer"] -1
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$End
$SCF_Energy
   &GeometryIndex 83
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671063616075464e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
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$End
$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
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   &SurfaceArea [&Type "Double"]       6.3088735004099999e+02
$End
$SCF_Timings
   &GeometryIndex 83
   &TOTAL [&Type "Double"]       1.1907788999999999e+01
   &PREP [&Type "Double"]       1.1573890000000000e+00
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   &INT_DENSIO [&Type "Double"]       3.0789442960000006e+03
   &INT_FUNC [&Type "Double"]       1.1839000000009037e-02
   &INT_POT [&Type "Double"]       1.3512700000002242e-01
   &INT_POTIO [&Type "Double"]       5.1419999999735566e-03
   &INT_SUM [&Type "Double"]       9.5700000000231711e-04
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$VdW_Correction
   &GeometryIndex 83
   &vdW [&Type "Double"]      -3.5351298627309111e-02
$End
$Single_Point_Data
   &GeometryIndex 83
   &FinalEnergy [&Type "Double"]      -1.9671417129061738e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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3                                     -3.9337662138468803e-05
4                                      1.4113121165063394e-05
5                                     -9.3760391412646093e-05
6                                      1.9630574628415527e-04
7                                      1.2254161704341966e-04
8                                     -1.6702792120311247e-04
9                                      6.3112270493540369e-06
10                                    -6.3098558105817350e-05
11                                     5.1833835541202243e-05
12                                     8.2184403055695330e-05
13                                     2.0575624273748362e-05
14                                     5.1641137867543393e-05
15                                    -6.7848036481817694e-06
16                                     2.2242481457712519e-05
17                                    -3.3581504911766622e-05
18                                     1.4907806956186861e-05
19                                    -2.3346181978021780e-05
20                                    -2.2555589941419395e-05
21                                     6.0307751470223020e-06
22                                    -6.4776779685634094e-06
23                                    -3.0254370871239263e-06
24                                    -1.2104898376170254e-06
25                                    -2.1745889878444738e-05
26                                    -2.3695786022388435e-05
27                                    -1.9680619731252835e-05
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29                                     2.4493044361122032e-05
30                                     8.1905657648209679e-06
31                                     1.5132282420882691e-05
32                                     1.5433869522998498e-05
33                                     1.1370600044992665e-03
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35                                    -4.6821498770326375e-03
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37                                    -9.5151160210500652e-05
38                                    -7.8542350253612105e-05
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42                                     7.9845396977180802e-05
43                                     1.2506912387717697e-05
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45                                    -1.1480160552519317e-05
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51                                    -6.8487031718010745e-04
52                                     1.0716545245120508e-04
53                                    -3.2280156009226191e-04
   &Method [&Type "String"] "SCF"
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$Geometry
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              N      2.942788908875    6.179604895876    5.262369269509
              H      3.130947168941    4.943735651879    6.712563914063
              H      3.906669707687    7.821282072111    5.477239933963
              H      0.444667991827    7.945364032419    2.821470185327
              H      2.556611606600    4.212888049987   -0.841174549780
              Cu     3.599946827279    4.718913667900    1.723089691274
$End
$SCF_Energy
   &GeometryIndex 84
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                                                         0

0                                     -1.9671063601260400e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671063601260400e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8824264204842279e+01
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$Solvation_Details
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   &SurfaceArea [&Type "Double"]       6.3085695269300004e+02
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$SCF_Timings
   &GeometryIndex 84
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$VdW_Correction
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$Single_Point_Data
   &GeometryIndex 84
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$SCF_Nuc_Gradient
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$Geometry
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$SCF_Energy
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$DFT_Energy
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$SCF_Timings
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$SCF_Nuc_Gradient
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10                                     9.5581778087854420e-06
11                                    -7.0499433740275159e-07
12                                    -2.8596266804444567e-05
13                                     2.8835997987965872e-06
14                                    -9.6113259460953366e-06
15                                     8.2445356724874033e-06
16                                    -1.3305803112276466e-05
17                                     9.7556146346146653e-06
18                                     5.3097521705793471e-06
19                                    -2.8396433089280791e-05
20                                    -2.1777082243311775e-05
21                                     7.9874323989757997e-06
22                                    -1.1870105328813630e-05
23                                    -2.3899577804927950e-06
24                                     9.5810185824808929e-06
25                                    -1.5799513595941915e-05
26                                    -1.9506202124974174e-05
27                                     4.0882161296105655e-06
28                                     5.2303712077889130e-05
29                                     1.1606589197200737e-05
30                                    -1.0686207826932092e-05
31                                     1.3304456931339045e-05
32                                     1.8180573029231452e-05
33                                     2.0566944450928267e-03
34                                    -1.9621494588097578e-03
35                                    -4.6303664168412190e-03
36                                    -8.3465516725721579e-05
37                                    -1.0492635268297791e-04
38                                    -3.5336600093962005e-04
39                                    -5.1528196021493971e-05
40                                     1.7909911965480218e-05
41                                    -1.6067807084601008e-05
42                                    -5.8705873835239127e-05
43                                     3.0318622378788877e-05
44                                    -5.0006853285306191e-06
45                                     5.3698032138970548e-05
46                                     2.3244222851277264e-05
47                                     2.9999900549825272e-05
48                                    -1.4786384452534366e-03
49                                     1.9696723870253449e-03
50                                     4.9709256797780925e-03
51                                    -4.0954180091639248e-04
52                                     1.1872698276682700e-04
53                                    -4.5037570144463700e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 86
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.573979147312    3.403741846591    2.967087515368
              C     -3.487430094280    4.963293509243    2.738133401764
              C     -1.295297759277    4.476342064245    4.151621243815
              C     -1.228573674097    2.390044388325    5.790308021229
              C     -3.323365436198    0.844176182568    6.012081237173
              C     -5.494436681849    1.343177795277    4.601445301036
              H     -7.260007239443    3.787826349217    1.877314736798
              H     -7.123711607617    0.120150465138    4.780550093749
              H     -3.527050878698    6.564058696333    1.464782152848
              H      0.442761325829    1.958707314523    6.887076921163
              H     -3.273673258231   -0.757482920203    7.281102794023
              C      0.796509755774    6.198804134966    3.831046854508
              N      2.941612439974    6.177740687436    5.263163240490
              H      3.126297695881    4.940880475000    6.712852631758
              H      3.904052832871    7.819850393464    5.481002742507
              H      0.446291155369    7.945873842662    2.823000210799
              H      2.557609857822    4.221722738252   -0.848051716071
              Cu     3.604284675042    4.719914634979    1.720471255367
$End
$SCF_Energy
   &GeometryIndex 86
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671063806486795e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 86
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671063806486795e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8824128979616887e+01
   &eCorr [&Type "Double"]      -3.8547336680087136e+00
   &eXC [&Type "Double"]      -9.2678862647625607e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 86
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8383123000000003e-02
   &NPoints [&Type "Integer"] 1667
   &SurfaceArea [&Type "Double"]       6.3085142074299995e+02
$End
$SCF_Timings
   &GeometryIndex 86
   &TOTAL [&Type "Double"]       8.5694499999999998e+00
   &PREP [&Type "Double"]       1.1144550000000000e+00
   &FOCK [&Type "Double"]       7.0811500000000001e+00
   &DENS [&Type "Double"]       2.4694500000000108e-01
   &ETOT [&Type "Double"]       4.6755999999999354e-02
   &TRAFO [&Type "Double"]       4.0058999999999401e-02
   &DIIS [&Type "Double"]       4.9259000000000164e-02
   &SOSCF [&Type "Double"]       2.6603200000000005e-01
   &XC [&Type "Double"]       1.4699119999999986e+00
   &FOCKSTART [&Type "Double"]       2.5765000000000038e-02
   &SOLV [&Type "Double"]       1.4998729999999996e+00
   &SOLV_INIT [&Type "Double"]       1.0435099999999997e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.3859000000000776e-02
   &INT_DENS [&Type "Double"]       6.5562000000003451e-02
   &INT_DENSIO [&Type "Double"]       1.6925589369999998e+03
   &INT_FUNC [&Type "Double"]       5.8229999999945825e-03
   &INT_POT [&Type "Double"]       5.9463999999989303e-02
   &INT_POTIO [&Type "Double"]       3.5150000000050419e-03
   &INT_SUM [&Type "Double"]       1.2199999999995548e-03
   &SPLITRIJ [&Type "Double"]       3.9298899999999959e-01
   &COSX [&Type "Double"]       4.0818570000000012e+00
$End
$VdW_Correction
   &GeometryIndex 86
   &vdW [&Type "Double"]      -3.5343154247250611e-02
$End
$Single_Point_Data
   &GeometryIndex 86
   &FinalEnergy [&Type "Double"]      -1.9671417238029269e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 86
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.7017743986409993e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.5838745894765718e-05
1                                     -2.5453521355800937e-05
2                                     -7.5621404715305051e-06
3                                      2.1231963176519472e-05
4                                     -3.5360219472420611e-05
5                                      2.1208535662970595e-05
6                                     -9.0946600795155711e-05
7                                     -5.9060846306241958e-05
8                                      8.8256775022382036e-05
9                                     -2.2705923765774195e-05
10                                     3.0065204971005464e-05
11                                    -9.9148946694055905e-06
12                                    -3.5448310433647474e-05
13                                     1.5226559344925974e-06
14                                    -1.0974274729047583e-05
15                                     5.5342546117482616e-06
16                                    -1.8462687483378670e-05
17                                     1.2855225081337044e-05
18                                     5.2274370122313706e-06
19                                    -2.6975526812792180e-05
20                                    -2.2081613934626790e-05
21                                     7.4275814406576468e-06
22                                    -1.1844871764877927e-05
23                                    -1.7869421135660234e-06
24                                     9.5052295021439445e-06
25                                    -1.6829824983942648e-05
26                                    -2.1716792649084790e-05
27                                     4.1281210336176563e-06
28                                     4.5638636761537242e-05
29                                     1.1817168373745297e-05
30                                    -9.7123947518482964e-06
31                                     1.2012750862133340e-05
32                                     1.9406269583255997e-05
33                                     2.1113949318690424e-03
34                                    -1.9533868472023461e-03
35                                    -4.6730381477328772e-03
36                                    -8.0138742036382857e-05
37                                    -8.3004184028837870e-05
38                                    -3.0312797794562209e-04
39                                    -6.6185104756146050e-05
40                                     2.0127999081695947e-05
41                                    -1.0160580280097191e-05
42                                    -6.5128210205975663e-05
43                                     3.7366238396303587e-05
44                                     1.8958101683293367e-06
45                                     2.8169597193465612e-05
46                                     3.2336407001078182e-05
47                                     5.5325765031852663e-05
48                                    -1.5566786799797836e-03
49                                     1.9337453687062573e-03
50                                     4.7742120858955302e-03
51                                    -2.8151401119539256e-04
52                                     1.1756307575273487e-04
53                                     7.5385613275275260e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 87
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.573534748667    3.403774985716    2.966738506716
              C     -3.486827603900    4.963090014429    2.737851707195
              C     -1.295007121025    4.476141389959    4.151831545647
              C     -1.228443623345    2.389860654335    5.790550157240
              C     -3.323398993809    0.844211896253    6.012196549164
              C     -5.494324644027    1.343355550570    4.601324677131
              H     -7.259364464587    3.787879808900    1.876679268799
              H     -7.123758625391    0.120534460448    4.780394357611
              H     -3.526151343054    6.563641479856    1.464223727442
              H      0.442754535821    1.958019983308    6.887338578043
              H     -3.273842124530   -0.757471225615    7.281192090878
              C      0.796790646189    6.198498063410    3.831424596321
              N      2.941769289091    6.178314167981    5.264290446448
              H      3.126504467400    4.941965025760    6.714427192822
              H      3.904394093578    7.820383830876    5.481503226092
              H      0.445805155703    7.945118748888    2.822841051704
              H      2.553742331493    4.222441614351   -0.849666017572
              Cu     3.604786734622    4.719062148588    1.719846976642
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 87
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1316559765446232e-01
1                                     -2.0175000974060531e-01
2                                      2.1922356894761652e-01
3                                     -1.9318648719670239e-01
4                                     -1.2818753755115164e-01
5                                     -1.0057507840901536e-01
6                                      1.5708851241013710e-01
7                                      1.6064374790632663e-01
8                                      1.5735207184728783e-01
9                                      1.4176546061952033e-01
10                                     1.5677023078072261e-01
11                                     1.7308209223992677e-02
12                                    -2.4039871969752546e-01
13                                     3.1342028364108021e-01
14                                     3.2119727736057513e-01
15                                     2.0144011565251563e-01
16                                    -1.6237005220094280e-01
17                                     2.9342400406020985e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 87
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1355362156100490e-01
1                                     -5.7447823855964586e-02
2                                     -1.3927227298242428e-01
3                                     -6.8532027969991915e-02
4                                     -1.1253386193554515e-01
5                                     -8.8085360107179156e-02
6                                      1.5801485655992342e-01
7                                      1.5819772671036980e-01
8                                      1.6422386453194449e-01
9                                      1.5866396294387419e-01
10                                     1.5783082218907163e-01
11                                    -1.4437775983313816e-01
12                                     1.4221097748747624e-01
13                                     2.1587864722444794e-01
14                                     2.2582017712726477e-01
15                                     1.8912547817091363e-01
16                                    -1.6758729582838927e-01
17                                     3.2142351112795353e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 87
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4382766044800874e+00
1                                      1.3722982083079776e+00
2                                      9.6916355890434636e-01
3                                      1.2953266405730020e+00
4                                      9.6535825023756805e-01
5                                      1.2528057068926710e+00
6                                      1.0919486009552339e+00
7                                      1.4662720471208348e+00
8                                      9.6566896250359313e-01
9                                      1.3599548066895459e+00
10                                     9.6516686682909913e-01
11                                     9.6116406979969427e-01
12                                     1.1700581369636631e+00
13                                     9.2970658932022887e-01
14                                     5.8887787665087465e-01
15                                     8.7881865119598479e-01
16                                     8.7754780004695221e-01
17                                     3.0696184184985975e-01
18                                     8.8330883159159768e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131655976544588e+00
1                                      6.2017500097406044e+00
2                                      5.7807764310523737e+00
3                                      6.1931864871967059e+00
4                                      6.1281875375511543e+00
5                                      6.1005750784090100e+00
6                                      8.4291148758986290e-01
7                                      8.3935625209367393e-01
8                                      8.4264792815271239e-01
9                                      8.5823453938047967e-01
10                                     8.4322976921927739e-01
11                                     5.9826917907760082e+00
12                                     7.2403987196975246e+00
13                                     6.8657971635892001e-01
14                                     6.7880272263942421e-01
15                                     7.9855988434748459e-01
16                                     1.1623700522009424e+00
17                                     2.8706575995939797e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1316559765445877e-01
1                                     -2.0175000974060442e-01
2                                      2.1922356894762629e-01
3                                     -1.9318648719670595e-01
4                                     -1.2818753755115431e-01
5                                     -1.0057507840901003e-01
6                                      1.5708851241013710e-01
7                                      1.6064374790632607e-01
8                                      1.5735207184728761e-01
9                                      1.4176546061952033e-01
10                                     1.5677023078072261e-01
11                                     1.7308209223991788e-02
12                                    -2.4039871969752458e-01
13                                     3.1342028364107999e-01
14                                     3.2119727736057579e-01
15                                     2.0144011565251541e-01
16                                    -1.6237005220094236e-01
17                                     2.9342400406020275e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8775805396534242e+00
1                                      3.9941221871407233e+00
2                                      3.5773288105831647e+00
3                                      3.9359692969076461e+00
4                                      3.9148495116251203e+00
5                                      3.8861933792529797e+00
6                                      9.6309193149834615e-01
7                                      9.6046558027074114e-01
8                                      9.6829936710741338e-01
9                                      9.7646662851291510e-01
10                                     9.6363384344712899e-01
11                                     3.9365516880121962e+00
12                                     3.3451279392813955e+00
13                                     9.1028705251618958e-01
14                                     9.0289598004763394e-01
15                                     9.7125595193258563e-01
16                                     9.9638189999890270e-01
17                                     1.9164747315572725e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8775805396532990e+00
1                                      3.9941221871408041e+00
2                                      3.5773288105833654e+00
3                                      3.9359692969078015e+00
4                                      3.9148495116253379e+00
5                                      3.8861933792530623e+00
6                                      9.6309193149829209e-01
7                                      9.6046558027077300e-01
8                                      9.6829936710741282e-01
9                                      9.7646662851290866e-01
10                                     9.6363384344714764e-01
11                                     3.9365516880122451e+00
12                                     3.3451279392814950e+00
13                                     9.1028705251621023e-01
14                                     9.0289598004765081e-01
15                                     9.7125595193260239e-01
16                                     9.9638189999891846e-01
17                                     1.9164747315573578e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 87
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671064364308513e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 87
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671064364308513e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8823757857653149e+01
   &eCorr [&Type "Double"]      -3.8546922375123049e+00
   &eXC [&Type "Double"]      -9.2678450095165459e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 87
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8392594999999999e-02
   &NPoints [&Type "Integer"] 1667
   &SurfaceArea [&Type "Double"]       6.3090977876199997e+02
$End
$SCF_Timings
   &GeometryIndex 87
   &TOTAL [&Type "Double"]       7.1881479999999991e+00
   &PREP [&Type "Double"]       1.3808469999999999e+00
   &FOCK [&Type "Double"]       5.7884999999999991e+00
   &DENS [&Type "Double"]       5.6329999999999991e-02
   &ETOT [&Type "Double"]       4.7193000000000929e-02
   &POP [&Type "Double"]       3.3557900000000096e-01
   &TRAFO [&Type "Double"]       4.4159000000000503e-02
   &DIIS [&Type "Double"]       5.7567999999999842e-02
   &SOSCF [&Type "Double"]       1.8052699999999922e-01
   &XC [&Type "Double"]       9.3068200000000001e-01
   &FOCKSTART [&Type "Double"]       2.5332999999999828e-02
   &SOLV [&Type "Double"]       5.2085100000000084e-01
   &SOLV_INIT [&Type "Double"]       1.2002399999999991e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.2865999999998543e-02
   &INT_DENS [&Type "Double"]       6.8084999999993734e-02
   &INT_DENSIO [&Type "Double"]       1.0644509869999997e+03
   &INT_FUNC [&Type "Double"]       6.3889999999995339e-03
   &INT_POT [&Type "Double"]       7.3202000000007317e-02
   &INT_POTIO [&Type "Double"]       2.1309999999989948e-03
   &INT_SUM [&Type "Double"]       8.3199999999994390e-04
   &SPLITRIJ [&Type "Double"]       3.0932499999999918e-01
   &COSX [&Type "Double"]       4.3238019999999997e+00
$End
$VdW_Correction
   &GeometryIndex 87
   &vdW [&Type "Double"]      -3.5342304249234915e-02
$End
$Single_Point_Data
   &GeometryIndex 87
   &FinalEnergy [&Type "Double"]      -1.9671417787351006e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 87
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8249085968601060e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6865862843466452e+01
1                                      3.1992129907616809e+00
2                                     -5.4406474478936069e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5449633682783668e+01
1                                     -1.9135102906258910e+00
2                                      7.5194384695957428e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.4162291606827839e+00
1                                      1.2857027001357899e+00
2                                      2.0787910217021359e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 88
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.570829079848    3.402521343740    2.963333274012
              C     -3.483669792341    4.961193190897    2.734186668582
              C     -1.292661310338    4.474952375404    4.149669224758
              C     -1.227406575562    2.390087240588    5.790243430312
              C     -3.322807048977    0.845076632509    6.012132797803
              C     -5.492897083196    1.343474761811    4.599711669814
              H     -7.256022839761    3.786067576547    1.872093668323
              H     -7.122687184036    0.121159123208    4.778992461420
              H     -3.522006092599    6.560681667507    1.459192357272
              H      0.443124113988    1.958843226354    6.888283810596
              H     -3.274252354872   -0.755522147556    7.282536095943
              C      0.799626640276    6.196657050451    3.828957633914
              N      2.945332428250    6.177469372946    5.264887308974
              H      3.130162882656    4.942547404573    6.716228689546
              H      3.908700647035    7.819246708938    5.481015401499
              H      0.449871955589    7.942613218690    2.818794989041
              H      2.520511084426    4.234414239891   -0.828025265660
              Cu     3.599803570869    4.717339611515    1.722754422174
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 88
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1319197090006661e-01
1                                     -2.0237315690345525e-01
2                                      2.2232409360811367e-01
3                                     -1.9389606595740982e-01
4                                     -1.2813642171520101e-01
5                                     -1.0107631791235328e-01
6                                      1.5694918225868104e-01
7                                      1.6048749287554520e-01
8                                      1.5712720631881605e-01
9                                      1.4161040673706848e-01
10                                     1.5662901027595744e-01
11                                     1.5030675173116848e-02
12                                    -2.4257650327029534e-01
13                                     3.1322855172412345e-01
14                                     3.2089692031046213e-01
15                                     2.0067513496749134e-01
16                                    -1.6333337491924049e-01
17                                     2.9962513732876772e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 88
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1374863026523130e-01
1                                     -5.7724201007752995e-02
2                                     -1.3935470694332786e-01
3                                     -6.8831881765053282e-02
4                                     -1.1276771654652329e-01
5                                     -8.8549168813966794e-02
6                                      1.5795006604706019e-01
7                                      1.5811238627902768e-01
8                                      1.6414964545227506e-01
9                                      1.5860651173286289e-01
10                                     1.5776261676707959e-01
11                                    -1.4556062378829449e-01
12                                     1.4064906706657521e-01
13                                     2.1565613258262673e-01
14                                     2.2555649723477544e-01
15                                     1.8904556706856190e-01
16                                    -1.6623295154199358e-01
17                                     3.2528139044139337e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 88
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4383237551707122e+00
1                                      1.3723439515706588e+00
2                                      9.6921600617228976e-01
3                                      1.2958064378496659e+00
4                                      9.6545825128954588e-01
5                                      1.2535195692045384e+00
6                                      1.0887112023885415e+00
7                                      1.4658850849758047e+00
8                                      9.6575544975863081e-01
9                                      1.3603985343435978e+00
10                                     9.6520503865062213e-01
11                                     9.6119944633946730e-01
12                                     1.1682218118102354e+00
13                                     9.3029353997891595e-01
14                                     5.9415096451972949e-01
15                                     8.7896456357770236e-01
16                                     8.7778310126980763e-01
17                                     3.0697432233593064e-01
18                                     8.8158841507604957e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131919709000684e+00
1                                      6.2023731569034561e+00
2                                      5.7776759063918837e+00
3                                      6.1938960659574098e+00
4                                      6.1281364217152019e+00
5                                      6.1010763179123559e+00
6                                      8.4305081774131874e-01
7                                      8.3951250712445513e-01
8                                      8.4287279368118417e-01
9                                      8.5838959326293163e-01
10                                     8.4337098972404290e-01
11                                     5.9849693248268858e+00
12                                     7.2425765032702953e+00
13                                     6.8677144827587688e-01
14                                     6.7910307968953831e-01
15                                     7.9932486503250844e-01
16                                     1.1633333749192407e+00
17                                     2.8700374862671215e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1319197090006838e-01
1                                     -2.0237315690345614e-01
2                                      2.2232409360811634e-01
3                                     -1.9389606595740982e-01
4                                     -1.2813642171520190e-01
5                                     -1.0107631791235594e-01
6                                      1.5694918225868126e-01
7                                      1.6048749287554487e-01
8                                      1.5712720631881583e-01
9                                      1.4161040673706837e-01
10                                     1.5662901027595710e-01
11                                     1.5030675173114183e-02
12                                    -2.4257650327029534e-01
13                                     3.1322855172412312e-01
14                                     3.2089692031046169e-01
15                                     2.0067513496749156e-01
16                                    -1.6333337491924071e-01
17                                     2.9962513732878548e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8775578332525278e+00
1                                      3.9951767179851476e+00
2                                      3.5708733132622452e+00
3                                      3.9368647746167031e+00
4                                      3.9146978203753546e+00
5                                      3.8863934212547484e+00
6                                      9.6311300142628109e-01
7                                      9.6050376659923087e-01
8                                      9.6838898946757679e-01
9                                      9.7652413363402746e-01
10                                     9.6365815825305357e-01
11                                     3.9390908619616454e+00
12                                     3.3433815461266843e+00
13                                     9.1049447990167587e-01
14                                     9.0318693034383901e-01
15                                     9.7218665087367273e-01
16                                     9.9692269771442810e-01
17                                     1.9188935850611699e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8775578332523573e+00
1                                      3.9951767179850473e+00
2                                      3.5708733132623998e+00
3                                      3.9368647746167573e+00
4                                      3.9146978203753457e+00
5                                      3.8863934212546889e+00
6                                      9.6311300142623935e-01
7                                      9.6050376659917669e-01
8                                      9.6838898946754692e-01
9                                      9.7652413363400703e-01
10                                     9.6365815825309009e-01
11                                     3.9390908619615770e+00
12                                     3.3433815461266612e+00
13                                     9.1049447990166832e-01
14                                     9.0318693034382602e-01
15                                     9.7218665087364364e-01
16                                     9.9692269771445186e-01
17                                     1.9188935850613049e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 88
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671061390884759e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 88
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671061390884759e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8824637861797271e+01
   &eCorr [&Type "Double"]      -3.8548547289513717e+00
   &eXC [&Type "Double"]      -9.2679492590748637e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 88
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8286423999999997e-02
   &NPoints [&Type "Integer"] 1667
   &SurfaceArea [&Type "Double"]       6.3034226834100002e+02
$End
$SCF_Timings
   &GeometryIndex 88
   &TOTAL [&Type "Double"]       1.4279214999999999e+01
   &PREP [&Type "Double"]       1.2761670000000001e+00
   &FOCK [&Type "Double"]       8.9055530000000012e+00
   &DENS [&Type "Double"]       1.1897000000000268e-01
   &ETOT [&Type "Double"]       2.8802730000000012e+00
   &POP [&Type "Double"]       2.5003799999999998e-01
   &TRAFO [&Type "Double"]       4.3045999999998585e-02
   &DIIS [&Type "Double"]       5.5527999999999800e-02
   &SOSCF [&Type "Double"]       3.5746499999999815e-01
   &XC [&Type "Double"]       1.9778770000000021e+00
   &FOCKSTART [&Type "Double"]       2.9036000000001172e-02
   &SOLV [&Type "Double"]       7.4499900000000130e-01
   &SOLV_INIT [&Type "Double"]       1.0771099999999989e-01
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       9.3863000000001140e-02
   &INT_DENS [&Type "Double"]       9.2039000000001536e-02
   &INT_DENSIO [&Type "Double"]       2.5541930649999999e+03
   &INT_FUNC [&Type "Double"]       7.8790000000039662e-03
   &INT_POT [&Type "Double"]       9.5407000000010012e-02
   &INT_POTIO [&Type "Double"]       4.8039999999915928e-03
   &INT_SUM [&Type "Double"]       9.1840000000001698e-02
   &SPLITRIJ [&Type "Double"]       5.5601199999999729e-01
   &COSX [&Type "Double"]       5.6505740000000007e+00
$End
$VdW_Correction
   &GeometryIndex 88
   &vdW [&Type "Double"]      -3.5368116271867561e-02
$End
$Single_Point_Data
   &GeometryIndex 88
   &FinalEnergy [&Type "Double"]      -1.9671415072047478e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 88
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.3991177414669011e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.0415543933331995e-06
1                                     -3.1498388557178544e-06
2                                     -1.6327653021911022e-05
3                                     -1.7244212692734979e-05
4                                     -1.4539127216050524e-05
5                                     -7.2724006477536515e-05
6                                      1.4295770937276678e-04
7                                      5.4169078226106503e-05
8                                     -1.2494892879393624e-04
9                                     -2.9880190383459301e-05
10                                    -6.4690516048495012e-05
11                                     4.9173738707594672e-05
12                                     7.3454344042614146e-05
13                                     2.6289743990348365e-05
14                                     3.8349310972813684e-05
15                                    -9.3590954902792204e-06
16                                     2.1117995832092672e-05
17                                    -2.8421967349535291e-05
18                                     1.3548170013788475e-05
19                                    -2.5506017438868223e-05
20                                    -2.0726317301583599e-05
21                                     7.0559242192038329e-06
22                                    -1.0039698576322186e-05
23                                    -2.8101062624564233e-06
24                                     2.6804086695740874e-06
25                                    -2.0572059562334617e-05
26                                    -2.2739700651297750e-05
27                                    -4.8190342880436728e-06
28                                     7.9804157655681204e-06
29                                     1.7418864318122338e-05
30                                    -1.3220238339737878e-06
31                                     1.5481744564113241e-05
32                                     1.8280085268573365e-05
33                                     1.3668159672525011e-03
34                                    -2.0972421324448403e-03
35                                    -4.9204609964670944e-03
36                                     3.2644294838065632e-04
37                                    -1.1390221576970406e-04
38                                    -1.5017637738132253e-04
39                                     7.7425213016572912e-05
40                                    -1.4285464092880014e-06
41                                     3.7023347150939330e-05
42                                     6.7733437394440921e-05
43                                     1.9403312671629125e-05
44                                     7.5880803468882096e-06
45                                     3.6584523604769298e-05
46                                    -3.1967007891111471e-05
47                                    -1.2710187354313433e-04
48                                    -1.3836779864509678e-03
49                                     2.1545374120097716e-03
50                                     5.7155275463209752e-03
51                                    -6.6435452126245055e-04
52                                     8.4057369960111928e-05
53                                    -3.9692315455572280e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 89
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.571102320552    3.402616651389    2.963936955679
              C     -3.483797847299    4.961073369267    2.734232342258
              C     -1.292390148439    4.474486706617    4.148859271151
              C     -1.227172356213    2.389945077314    5.789693731989
              C     -3.322754693316    0.845118931834    6.012232758615
              C     -5.493086178404    1.343609437552    4.600363825174
              H     -7.256555956231    3.786394369473    1.873157686902
              H     -7.123028781710    0.121577352000    4.780206144445
              H     -3.522278107662    6.560513978173    1.459178206099
              H      0.443487278107    1.958760855305    6.887544168203
              H     -3.274100793602   -0.755306253463    7.282858899672
              C      0.800379043032    6.195986234768    3.827668854439
              N      2.944429468249    6.177108174930    5.264967736975
              H      3.127657310951    4.942253160718    6.716430688595
              H      3.906812406098    7.819216063792    5.482099726411
              H      0.450667233244    7.942453721181    2.818504665458
              H      2.522858000462    4.235725121074   -0.829559087682
              Cu     3.601870404846    4.717289646090    1.722612063939
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 89
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1310107255292134e-01
1                                     -2.0239068061337484e-01
2                                      2.2178064817509391e-01
3                                     -1.9378169159953629e-01
4                                     -1.2825349937388264e-01
5                                     -1.0112571585318353e-01
6                                      1.5694244686750247e-01
7                                      1.6047107457409182e-01
8                                      1.5713123485537372e-01
9                                      1.4158426861852158e-01
10                                     1.5661159457747886e-01
11                                     1.5447200091681879e-02
12                                    -2.4248757513568364e-01
13                                     3.1316782571375446e-01
14                                     3.2086415676339508e-01
15                                     2.0060848917548024e-01
16                                    -1.6353710685566347e-01
17                                     3.0006840257203393e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 89
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1375330143968299e-01
1                                     -5.7781174745545449e-02
2                                     -1.3932646638419488e-01
3                                     -6.8885329025589748e-02
4                                     -1.1277514042835968e-01
5                                     -8.8603028922433325e-02
6                                      1.5794659069093919e-01
7                                      1.5811077816890529e-01
8                                      1.6414201066896938e-01
9                                      1.5859031360645170e-01
10                                     1.5776020096400523e-01
11                                    -1.4576009454048577e-01
12                                     1.4080960183303581e-01
13                                     2.1563235823075011e-01
14                                     2.2555432331284175e-01
15                                     1.8901966873456810e-01
16                                    -1.6614813838589981e-01
17                                     3.2546682766185242e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 89
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4382710260044544e+00
1                                      1.3723061460910857e+00
2                                      9.6921942706592434e-01
3                                      1.2958955620497028e+00
4                                      9.6547735228212794e-01
5                                      1.2535745495440709e+00
6                                      1.0886639518055539e+00
7                                      1.4657304678649190e+00
8                                      9.6577841903877826e-01
9                                      1.3604063025707325e+00
10                                     9.6525102419625020e-01
11                                     9.6122277751267649e-01
12                                     1.1683327884946009e+00
13                                     9.3042420448170271e-01
14                                     5.9373490758752145e-01
15                                     8.7899468155615468e-01
16                                     8.7779357123482404e-01
17                                     3.0702824149736291e-01
18                                     8.8140779438061934e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131010725529187e+00
1                                      6.2023906806133766e+00
2                                      5.7782193518249061e+00
3                                      6.1937816915995372e+00
4                                      6.1282534993738835e+00
5                                      6.1011257158531871e+00
6                                      8.4305755313249708e-01
7                                      8.3952892542590840e-01
8                                      8.4286876514462605e-01
9                                      8.5841573138147897e-01
10                                     8.4338840542252114e-01
11                                     5.9845527999083181e+00
12                                     7.2424875751356872e+00
13                                     6.8683217428624554e-01
14                                     6.7913584323660436e-01
15                                     7.9939151082451965e-01
16                                     1.1635371068556630e+00
17                                     2.8699931597427963e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1310107255291868e-01
1                                     -2.0239068061337662e-01
2                                      2.2178064817509391e-01
3                                     -1.9378169159953718e-01
4                                     -1.2825349937388353e-01
5                                     -1.0112571585318708e-01
6                                      1.5694244686750292e-01
7                                      1.6047107457409160e-01
8                                      1.5713123485537395e-01
9                                      1.4158426861852103e-01
10                                     1.5661159457747886e-01
11                                     1.5447200091681879e-02
12                                    -2.4248757513568719e-01
13                                     3.1316782571375446e-01
14                                     3.2086415676339564e-01
15                                     2.0060848917548035e-01
16                                    -1.6353710685566303e-01
17                                     3.0006840257203748e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8774564362634534e+00
1                                      3.9950061037038775e+00
2                                      3.5715418660121108e+00
3                                      3.9366237529887602e+00
4                                      3.9146358630227702e+00
5                                      3.8863424942647349e+00
6                                      9.6310963350275247e-01
7                                      9.6050947637945505e-01
8                                      9.6836373370226569e-01
9                                      9.7649792898030330e-01
10                                     9.6366518470800355e-01
11                                     3.9387560256195222e+00
12                                     3.3435780736109333e+00
13                                     9.1055332143487089e-01
14                                     9.0321885270336677e-01
15                                     9.7213162374785322e-01
16                                     9.9685322918329256e-01
17                                     1.9183882275439856e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8774564362632136e+00
1                                      3.9950061037037479e+00
2                                      3.5715418660121951e+00
3                                      3.9366237529888721e+00
4                                      3.9146358630224238e+00
5                                      3.8863424942646461e+00
6                                      9.6310963350273016e-01
7                                      9.6050947637949147e-01
8                                      9.6836373370229334e-01
9                                      9.7649792898035370e-01
10                                     9.6366518470794471e-01
11                                     3.9387560256197114e+00
12                                     3.3435780736110576e+00
13                                     9.1055332143489065e-01
14                                     9.0321885270336666e-01
15                                     9.7213162374783102e-01
16                                     9.9685322918330788e-01
17                                     1.9183882275439714e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 89
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671061456650468e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 89
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671061456650468e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8824733476595796e+01
   &eCorr [&Type "Double"]      -3.8548537700526362e+00
   &eXC [&Type "Double"]      -9.2679587246648438e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 89
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8298168000000005e-02
   &NPoints [&Type "Integer"] 1667
   &SurfaceArea [&Type "Double"]       6.3033151633199998e+02
$End
$SCF_Timings
   &GeometryIndex 89
   &TOTAL [&Type "Double"]       1.5344515999999999e+01
   &PREP [&Type "Double"]       1.7057710000000001e+00
   &FOCK [&Type "Double"]       1.2448029000000000e+01
   &DENS [&Type "Double"]       8.8276000000000465e-02
   &ETOT [&Type "Double"]       8.0975000000000108e-01
   &POP [&Type "Double"]       2.5987099999999685e-01
   &TRAFO [&Type "Double"]       3.9777000000000839e-02
   &DIIS [&Type "Double"]       5.5507999999999669e-02
   &SOSCF [&Type "Double"]       3.4984099999999785e-01
   &XC [&Type "Double"]       5.5338520000000013e+00
   &FOCKSTART [&Type "Double"]       3.0406000000001487e-02
   &SOLV [&Type "Double"]       7.5512200000000096e-01
   &SOLV_INIT [&Type "Double"]       1.2735300000000005e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.9796999999997027e-02
   &INT_DENS [&Type "Double"]       9.4490999999993441e-02
   &INT_DENSIO [&Type "Double"]       4.0983173589999997e+03
   &INT_FUNC [&Type "Double"]       8.8549999999871787e-03
   &INT_POT [&Type "Double"]       8.6093999999990345e-02
   &INT_POTIO [&Type "Double"]       4.1550000000043497e-03
   &INT_SUM [&Type "Double"]       9.1333999999997140e-02
   &SPLITRIJ [&Type "Double"]       4.8308799999999819e-01
   &COSX [&Type "Double"]       4.8207799999999974e+00
$End
$VdW_Correction
   &GeometryIndex 89
   &vdW [&Type "Double"]      -3.5366231627623965e-02
$End
$Single_Point_Data
   &GeometryIndex 89
   &FinalEnergy [&Type "Double"]      -1.9671415118966745e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 89
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8181304091288624e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6895071581227107e+01
1                                      3.1814310461885671e+00
2                                     -5.4645044767170523e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5449003466672576e+01
1                                     -1.9021848575920384e+00
2                                      7.5173744677020551e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.4460681145545315e+00
1                                      1.2792461885965287e+00
2                                      2.0528699909850028e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 90
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.568434828910    3.401367567290    2.960559916280
              C     -3.480678507665    4.959178535632    2.730579898116
              C     -1.290069602206    4.473294205516    4.146686102840
              C     -1.226146815481    2.390165063317    5.789366695060
              C     -3.322174062592    0.845979738097    6.012164460797
              C     -5.491683319443    1.343730352598    4.598770638281
              H     -7.253262694690    3.784590906156    1.868618666725
              H     -7.121981825850    0.122205801818    4.778836053812
              H     -3.518181736921    6.557558217465    1.454165438339
              H      0.443855721580    1.959573194826    6.888449721173
              H     -3.274511788372   -0.753363367940    7.284191512232
              C      0.803189394002    6.194138376842    3.825174542681
              N      2.947993683358    6.176252524150    5.265514069397
              H      3.131331281993    4.942820378092    6.718173693333
              H      3.911121442439    7.818068106498    5.481555457615
              H      0.454695648326    7.939942092242    2.814439523189
              H      2.489923730591    4.247750274884   -0.807721807559
              Cu     3.596908241401    4.715570630530    1.725464056011
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 90
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1298543362106805e-01
1                                     -2.0314476369296752e-01
2                                      2.2498169500558873e-01
3                                     -1.9459672824079810e-01
4                                     -1.2803117935401520e-01
5                                     -1.0175135034163496e-01
6                                      1.5680270489237269e-01
7                                      1.6028410769512980e-01
8                                      1.5692867936126564e-01
9                                      1.4143229346047259e-01
10                                     1.5648760801914186e-01
11                                     1.3079993279582425e-02
12                                    -2.4454519960021237e-01
13                                     3.1293156423539892e-01
14                                     3.2052685265222081e-01
15                                     1.9982345831768678e-01
16                                    -1.6449238625516127e-01
17                                     3.0626808418657347e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 90
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1395581947743061e-01
1                                     -5.8096299470918211e-02
2                                     -1.3944910302907587e-01
3                                     -6.9205942530807363e-02
4                                     -1.1301632739965495e-01
5                                     -8.9059479173226208e-02
6                                      1.5788458712461262e-01
7                                      1.5802548036335429e-01
8                                      1.6407172854200747e-01
9                                      1.5853649628908761e-01
10                                     1.5769426140296072e-01
11                                    -1.4689385904911312e-01
12                                     1.3936693878999051e-01
13                                     2.1538782530645273e-01
14                                     2.2526887446328026e-01
15                                     1.8892834767554800e-01
16                                    -1.6479013465730441e-01
17                                     3.2930242482981598e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 90
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4382783739070411e+00
1                                      1.3722217116357001e+00
2                                      9.6929311576632682e-01
3                                      1.2963134467732631e+00
4                                      9.6560230572519568e-01
5                                      1.2542905887299958e+00
6                                      1.0853741194020881e+00
7                                      1.4653973165452416e+00
8                                      9.6587325877686170e-01
9                                      1.3608212852972636e+00
10                                     9.6524075109137808e-01
11                                     9.6132345704465949e-01
12                                     1.1664833349698314e+00
13                                     9.3106716077069751e-01
14                                     5.9900891826859548e-01
15                                     8.7917368017512376e-01
16                                     8.7806480292361611e-01
17                                     3.0702308003809420e-01
18                                     8.7967841428454208e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1129854336210734e+00
1                                      6.2031447636929649e+00
2                                      5.7750183049944157e+00
3                                      6.1945967282407999e+00
4                                      6.1280311793540214e+00
5                                      6.1017513503416314e+00
6                                      8.4319729510762720e-01
7                                      8.3971589230486998e-01
8                                      8.4307132063873469e-01
9                                      8.5856770653952785e-01
10                                     8.4351239198085814e-01
11                                     5.9869200067204167e+00
12                                     7.2445451996002124e+00
13                                     6.8706843576460097e-01
14                                     6.7947314734777930e-01
15                                     8.0017654168231322e-01
16                                     1.1644923862551613e+00
17                                     2.8693731915813416e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1298543362107338e-01
1                                     -2.0314476369296486e-01
2                                      2.2498169500558429e-01
3                                     -1.9459672824079988e-01
4                                     -1.2803117935402142e-01
5                                     -1.0175135034163141e-01
6                                      1.5680270489237280e-01
7                                      1.6028410769513002e-01
8                                      1.5692867936126531e-01
9                                      1.4143229346047215e-01
10                                     1.5648760801914186e-01
11                                     1.3079993279583313e-02
12                                    -2.4454519960021237e-01
13                                     3.1293156423539903e-01
14                                     3.2052685265222070e-01
15                                     1.9982345831768678e-01
16                                    -1.6449238625516127e-01
17                                     3.0626808418658413e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8772264604516007e+00
1                                      3.9959808509858004e+00
2                                      3.5647625674178087e+00
3                                      3.9376246965501860e+00
4                                      3.9144235277225725e+00
5                                      3.8865199279826284e+00
6                                      9.6312565528944816e-01
7                                      9.6056184869427974e-01
8                                      9.6843800441164540e-01
9                                      9.7655614167082527e-01
10                                     9.6367669245894039e-01
11                                     3.9413054350063224e+00
12                                     3.3418771751464593e+00
13                                     9.1079357488191337e-01
14                                     9.0353036648682528e-01
15                                     9.7307968847258830e-01
16                                     9.9739267060967141e-01
17                                     1.9206968155085988e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8772264604517206e+00
1                                      3.9959808509860331e+00
2                                      3.5647625674179197e+00
3                                      3.9376246965502490e+00
4                                      3.9144235277225574e+00
5                                      3.8865199279825973e+00
6                                      9.6312565528942407e-01
7                                      9.6056184869428241e-01
8                                      9.6843800441166672e-01
9                                      9.7655614167084248e-01
10                                     9.6367669245897258e-01
11                                     3.9413054350064387e+00
12                                     3.3418771751465091e+00
13                                     9.1079357488191093e-01
14                                     9.0353036648684470e-01
15                                     9.7307968847260118e-01
16                                     9.9739267060969850e-01
17                                     1.9206968155086628e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 90
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671058883116978e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 90
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671058883116978e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825508890765903e+01
   &eCorr [&Type "Double"]      -3.8550129592734472e+00
   &eXC [&Type "Double"]      -9.2680521850039355e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 90
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8203210999999999e-02
   &NPoints [&Type "Integer"] 1667
   &SurfaceArea [&Type "Double"]       6.2971332909399996e+02
$End
$SCF_Timings
   &GeometryIndex 90
   &TOTAL [&Type "Double"]       1.2361208000000000e+01
   &PREP [&Type "Double"]       1.3201229999999999e+00
   &FOCK [&Type "Double"]       1.0044003000000004e+01
   &DENS [&Type "Double"]       1.0587900000000339e-01
   &ETOT [&Type "Double"]       6.8260999999998795e-02
   &POP [&Type "Double"]       2.5876600000000138e-01
   &TRAFO [&Type "Double"]       4.0820999999999330e-02
   &DIIS [&Type "Double"]       5.1861000000000157e-02
   &SOSCF [&Type "Double"]       3.8848599999999944e-01
   &XC [&Type "Double"]       2.5171389999999985e+00
   &FOCKSTART [&Type "Double"]       3.0135000000001355e-02
   &SOLV [&Type "Double"]       1.2507640000000015e+00
   &SOLV_INIT [&Type "Double"]       9.5615999999999923e-02
   &INT_BF [&Type "Double"]       9.5589000000007029e-02
   &INT_DENS [&Type "Double"]       9.6759999999983304e-02
   &INT_DENSIO [&Type "Double"]       3.1703090259999999e+03
   &INT_FUNC [&Type "Double"]       8.4729999999884065e-03
   &INT_POT [&Type "Double"]       9.9725000000013608e-02
   &INT_POTIO [&Type "Double"]       7.1559999999974977e-03
   &INT_SUM [&Type "Double"]       9.6300000000004715e-04
   &SPLITRIJ [&Type "Double"]       5.7627199999999967e-01
   &COSX [&Type "Double"]       6.5763950000000007e+00
$End
$VdW_Correction
   &GeometryIndex 90
   &vdW [&Type "Double"]      -3.5392109618083867e-02
$End
$Single_Point_Data
   &GeometryIndex 90
   &FinalEnergy [&Type "Double"]      -1.9671412804213157e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 90
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.4055219228114748e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.0995207881083792e-05
1                                     -4.6438840889272762e-06
2                                     -2.3881666820959897e-05
3                                     -6.4484488792033935e-05
4                                      1.5731704057444929e-05
5                                     -1.1085856424970780e-04
6                                      3.8998688739730347e-04
7                                      8.6487937828276003e-05
8                                     -2.7691393628355432e-04
9                                     -5.3949589909962643e-05
10                                    -1.4072584331083291e-04
11                                     1.0242920453015124e-04
12                                     1.2607515627224066e-04
13                                     3.4848875097756929e-05
14                                     5.3705026161750800e-05
15                                    -1.2697861955493408e-05
16                                     4.3093493057872351e-05
17                                    -4.7796590811763595e-05
18                                     1.3863533318581001e-05
19                                    -2.7142097481081697e-05
20                                    -2.1740271909475206e-05
21                                     7.6827969430264757e-06
22                                    -7.6927915616782172e-06
23                                     4.8803924266363599e-08
24                                     2.9335275117317182e-06
25                                    -2.0451506422691649e-05
26                                    -1.9079804676289195e-05
27                                    -9.5980492923544578e-06
28                                     1.5203096169072688e-05
29                                     1.7972409531079997e-05
30                                    -2.7941340527099478e-06
31                                     1.7247558979126244e-05
32                                     1.7183948260386488e-05
33                                     1.0575372865473244e-03
34                                    -2.2060848659780862e-03
35                                    -5.0984925079410647e-03
36                                     4.4015137118414056e-04
37                                    -1.8416109167396515e-04
38                                    -2.3676434195163935e-04
39                                     1.6075646975901068e-04
40                                    -1.1567903941733253e-05
41                                     2.4348913081303618e-05
42                                     1.2463860268949734e-04
43                                    -1.0779985003051549e-05
44                                    -1.7366226415353991e-05
45                                     1.2442908458867497e-04
46                                    -7.6234988307806201e-05
47                                    -2.4098070866306038e-04
48                                    -1.1096697731461872e-03
49                                     2.4012096793205326e-03
50                                     6.8174132192118202e-03
51                                    -1.1838656256519240e-03
52                                     7.5662178715063522e-05
53                                    -9.3922706298068517e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 91
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.569060964416    3.401544608316    2.961756942557
              C     -3.480872386837    4.958662091482    2.730410556670
              C     -1.289707318991    4.472385889614    4.145226262490
              C     -1.225756995677    2.389765918599    5.788238311785
              C     -3.322218722427    0.846112485565    6.012487486186
              C     -5.492261901319    1.344138075751    4.600257958210
              H     -7.254346324566    3.785210198778    1.870655171600
              H     -7.122879590242    0.123193562133    4.781429056790
              H     -3.518543304966    6.556780219240    1.453660262179
              H      0.444650662812    1.958959969941    6.886630443270
              H     -3.274330047559   -0.752939538830    7.284889027710
              C      0.804599662633    6.192834954247    3.822665775159
              N      2.946530062778    6.175623529195    5.265682664987
              H      3.126870083835    4.942230365328    6.718596160279
              H      3.907688683341    7.818201070690    5.483821165871
              H      0.455852963456    7.939729427369    2.814053098933
              H      2.494734865754    4.250555388900   -0.810715333687
              Cu     3.600944533953    4.715834381695    1.725243627335
$End
$SCF_Energy
   &GeometryIndex 91
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059175204070e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 91
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059175204070e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825528458018894e+01
   &eCorr [&Type "Double"]      -3.8550033313515462e+00
   &eXC [&Type "Double"]      -9.2680531789370434e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 91
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8221722999999997e-02
   &NPoints [&Type "Integer"] 1667
   &SurfaceArea [&Type "Double"]       6.2969241613099996e+02
$End
$SCF_Timings
   &GeometryIndex 91
   &TOTAL [&Type "Double"]       7.6795380000000000e+00
   &PREP [&Type "Double"]       1.2618870000000000e+00
   &FOCK [&Type "Double"]       6.2431329999999994e+00
   &DENS [&Type "Double"]       7.1902000000000577e-02
   &ETOT [&Type "Double"]       1.9789300000000054e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.8539999999999139e-02
   &DIIS [&Type "Double"]       5.1220000000000265e-02
   &SOSCF [&Type "Double"]       1.8224200000000090e-01
   &XC [&Type "Double"]       8.9004500000000020e-01
   &FOCKSTART [&Type "Double"]       2.2129000000000287e-02
   &SOLV [&Type "Double"]       3.9653300000000069e-01
   &SOLV_INIT [&Type "Double"]       9.9337000000000009e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       4.5723000000006842e-02
   &INT_DENS [&Type "Double"]       4.9594999999993394e-02
   &INT_DENSIO [&Type "Double"]       1.1943687720000000e+03
   &INT_FUNC [&Type "Double"]       4.1409999999948433e-03
   &INT_POT [&Type "Double"]       5.0608000000006648e-02
   &INT_POTIO [&Type "Double"]       2.8039999999984744e-03
   &INT_SUM [&Type "Double"]       7.2099999999997166e-04
   &SPLITRIJ [&Type "Double"]       3.6617899999999937e-01
   &COSX [&Type "Double"]       4.8767720000000008e+00
$End
$VdW_Correction
   &GeometryIndex 91
   &vdW [&Type "Double"]      -3.5387834683205874e-02
$End
$Single_Point_Data
   &GeometryIndex 91
   &FinalEnergy [&Type "Double"]      -1.9671413053550903e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 91
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.2434936861771188e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      4.0354399392789606e-06
1                                     -1.5518650141486541e-05
2                                     -2.5520955309225876e-05
3                                     -5.0023674313460923e-05
4                                      8.0530371355967749e-06
5                                     -4.6945644023687927e-05
6                                      2.7227241002846393e-04
7                                      1.2383221121037191e-05
8                                     -1.5257256976404312e-04
9                                     -4.6650861175333595e-05
10                                    -7.8011297057617771e-05
11                                     7.1798587950218438e-05
12                                     6.0724303987443138e-05
13                                     2.0783082438299914e-05
14                                     2.2311304291974820e-05
15                                    -1.4230026312914688e-06
16                                     1.7716151559637918e-05
17                                    -2.3526089971361759e-05
18                                     1.1299871343316173e-05
19                                    -2.9913885341490051e-05
20                                    -2.1951991947720341e-05
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              H      0.456906414840    7.936739098184    2.809831446982
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0                                     -1.9671059248926533e+03
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$DFT_Energy
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$VdW_Correction
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$SCF_Nuc_Gradient
   &GeometryIndex 94
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.4947157711237585e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      4.9661759378646659e-06
1                                     -8.9407766195239636e-06
2                                     -1.9645056346189141e-05
3                                      1.9212343325100342e-05
4                                     -1.4419001777500997e-05
5                                     -9.1894908412418880e-06
6                                     -1.3237653753060051e-04
7                                      3.4092098659533090e-05
8                                      5.8231367765740440e-05
9                                      3.8870448789876720e-05
10                                     6.4911113595631995e-05
11                                    -1.3626814377150223e-05
12                                    -1.7002084281887903e-05
13                                    -1.5937175488057835e-08
14                                     1.2473471077627685e-05
15                                     1.5645463086961034e-06
16                                    -1.9628589324867927e-05
17                                     5.9401725518002754e-06
18                                     1.1136261635900251e-05
19                                    -2.4056265214003016e-05
20                                    -2.3010696726991569e-05
21                                     4.8220127057105365e-06
22                                    -6.5213707510175880e-06
23                                    -4.4266605225898382e-07
24                                     2.4832386600389528e-06
25                                    -2.0304599383768137e-05
26                                    -2.6973980941877816e-05
27                                    -1.7272607720484579e-05
28                                    -5.0666658603646438e-06
29                                     2.4010736066333517e-05
30                                     5.7338621973365612e-06
31                                     1.4046178127639680e-05
32                                     2.1548768487093003e-05
33                                     2.0348213910560227e-03
34                                    -2.2923656029752619e-03
35                                    -5.4007381400577262e-03
36                                     2.0363621979593334e-04
37                                    -3.2974290733033364e-05
38                                    -5.5736060863413887e-05
39                                    -3.8742117715142405e-05
40                                     3.2629982143507149e-05
41                                     2.1558131028333717e-05
42                                    -4.2182909344960697e-05
43                                     2.8247460622899133e-05
44                                     3.4655266230472292e-05
45                                    -9.3915479791188073e-05
46                                     1.1647828914491129e-05
47                                     3.7482981611854820e-05
48                                    -1.8285311347589327e-03
49                                     2.0916021791229479e-03
50                                     5.0659300343584898e-03
51                                    -1.5722368727808119e-04
52                                     1.4711621963072258e-04
53                                     2.6753192133314194e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 95
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.570819546200    3.404581801493    2.965936804472
              C     -3.480795586558    4.958788165082    2.730173035075
              C     -1.287924309668    4.469748717145    4.140860846244
              C     -1.222656801642    2.385935660139    5.781910559856
              C     -3.320658377156    0.844740641389    6.010269383532
              C     -5.493370674915    1.346521786182    4.603582289082
              H     -7.257900365097    3.791020567849    1.878581963185
              H     -7.125314819199    0.127824264870    4.787844248133
              H     -3.519273076866    6.557224343432    1.453831810910
              H      0.450359770016    1.950829019261    6.874710386297
              H     -3.271344711711   -0.755429209339    7.281218475065
              C      0.808089763541    6.189253427864    3.816892678142
              N      2.942379736089    6.179780277297    5.270864048431
              H      3.114537579082    4.951309330768    6.728924679734
              H      3.898828620327    7.824877846158    5.490337592687
              H      0.456399813989    7.934598395168    2.806569215803
              H      2.497959498760    4.246626884019   -0.816439749422
              Cu     3.613397448770    4.710590679237    1.728920371095
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 95
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1324321445639196e-01
1                                     -2.0249193456035908e-01
2                                      2.2186510684057836e-01
3                                     -1.9413301543211237e-01
4                                     -1.2878818074981879e-01
5                                     -1.0153009676065405e-01
6                                      1.5673503243830900e-01
7                                      1.6024411239851877e-01
8                                      1.5693802610222929e-01
9                                      1.4166753443593538e-01
10                                     1.5640712717687455e-01
11                                     1.6577576455357956e-02
12                                    -2.4662489690464273e-01
13                                     3.1263094090383847e-01
14                                     3.2039742328528253e-01
15                                     1.9898018170748133e-01
16                                    -1.6746911117872765e-01
17                                     3.1183738829875907e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 95
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1395828710277378e-01
1                                     -5.8454104515607064e-02
2                                     -1.3939699750833157e-01
3                                     -6.9490825015656732e-02
4                                     -1.1302576374099527e-01
5                                     -8.9280361098893479e-02
6                                      1.5785842715862164e-01
7                                      1.5800620157100265e-01
8                                      1.6403084040526617e-01
9                                      1.5854229064622105e-01
10                                     1.5766453944136105e-01
11                                    -1.4745973454516648e-01
12                                     1.3949936554684150e-01
13                                     2.1523739720365842e-01
14                                     2.2514657039520836e-01
15                                     1.8872832454720245e-01
16                                    -1.6371840270951532e-01
17                                     3.3007051932204234e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 95
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4379209447884806e+00
1                                      1.3723554405272957e+00
2                                      9.6936768532431272e-01
3                                      1.2972101397718578e+00
4                                      9.6565272293235749e-01
5                                      1.2545968956905251e+00
6                                      1.0850051557070775e+00
7                                      1.4650507865689302e+00
8                                      9.6584176337158156e-01
9                                      1.3610801574279452e+00
10                                     9.6534503082775780e-01
11                                     9.6133383759020463e-01
12                                     1.1658058089347261e+00
13                                     9.3206987836115474e-01
14                                     5.9648363232125678e-01
15                                     8.7933658982667007e-01
16                                     8.7819696549977422e-01
17                                     3.0668483714515082e-01
18                                     8.7692748846531343e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132432144563911e+00
1                                      6.2024919345603617e+00
2                                      5.7781348931594225e+00
3                                      6.1941330154321133e+00
4                                      6.1287881807498179e+00
5                                      6.1015300967606532e+00
6                                      8.4326496756169145e-01
7                                      8.3975588760148134e-01
8                                      8.4306197389777071e-01
9                                      8.5833246556406506e-01
10                                     8.4359287282312534e-01
11                                     5.9834224235446412e+00
12                                     7.2466248969046427e+00
13                                     6.8736905909616142e-01
14                                     6.7960257671471791e-01
15                                     8.0101981829251834e-01
16                                     1.1674691111787279e+00
17                                     2.8688162611701227e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1324321445639107e-01
1                                     -2.0249193456036174e-01
2                                      2.2186510684057748e-01
3                                     -1.9413301543211325e-01
4                                     -1.2878818074981790e-01
5                                     -1.0153009676065317e-01
6                                      1.5673503243830855e-01
7                                      1.6024411239851866e-01
8                                      1.5693802610222929e-01
9                                      1.4166753443593494e-01
10                                     1.5640712717687466e-01
11                                     1.6577576455358844e-02
12                                    -2.4662489690464273e-01
13                                     3.1263094090383858e-01
14                                     3.2039742328528209e-01
15                                     1.9898018170748166e-01
16                                    -1.6746911117872787e-01
17                                     3.1183738829877328e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8773522394749458e+00
1                                      3.9946295150627069e+00
2                                      3.5677902137263260e+00
3                                      3.9364695065335660e+00
4                                      3.9148908237890412e+00
5                                      3.8862360152581248e+00
6                                      9.6314197949372460e-01
7                                      9.6056295139293013e-01
8                                      9.6832726408145131e-01
9                                      9.7634611528810056e-01
10                                     9.6372542204810652e-01
11                                     3.9397974587166562e+00
12                                     3.3411406544307223e+00
13                                     9.1114251242474231e-01
14                                     9.0370715920010491e-01
15                                     9.7341107399753879e-01
16                                     9.9623819829204430e-01
17                                     1.9149231843065309e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8773522394748632e+00
1                                      3.9946295150625497e+00
2                                      3.5677902137262247e+00
3                                      3.9364695065333075e+00
4                                      3.9148908237889444e+00
5                                      3.8862360152580404e+00
6                                      9.6314197949367752e-01
7                                      9.6056295139290937e-01
8                                      9.6832726408142822e-01
9                                      9.7634611528802129e-01
10                                     9.6372542204808775e-01
11                                     3.9397974587166562e+00
12                                     3.3411406544306406e+00
13                                     9.1114251242472766e-01
14                                     9.0370715920008837e-01
15                                     9.7341107399755888e-01
16                                     9.9623819829206584e-01
17                                     1.9149231843065806e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 95
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059182716872e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 95
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059182716872e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8824648643351310e+01
   &eCorr [&Type "Double"]      -3.8548598969272536e+00
   &eXC [&Type "Double"]      -9.2679508540278562e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 95
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8251476000000004e-02
   &NPoints [&Type "Integer"] 1665
   &SurfaceArea [&Type "Double"]       6.2982075757799998e+02
$End
$SCF_Timings
   &GeometryIndex 95
   &TOTAL [&Type "Double"]       9.2482999999999986e+00
   &PREP [&Type "Double"]       1.3688009999999999e+00
   &FOCK [&Type "Double"]       7.8967899999999993e+00
   &DENS [&Type "Double"]       6.7547999999998609e-02
   &ETOT [&Type "Double"]       9.1237999999999264e-02
   &POP [&Type "Double"]       2.6686499999999924e-01
   &TRAFO [&Type "Double"]       4.7183999999999671e-02
   &DIIS [&Type "Double"]       5.6760000000000144e-02
   &SOSCF [&Type "Double"]       2.6289800000000207e-01
   &XC [&Type "Double"]       1.2625200000000016e+00
   &FOCKSTART [&Type "Double"]       2.3043999999999620e-02
   &SOLV [&Type "Double"]       6.4519499999999930e-01
   &SOLV_INIT [&Type "Double"]       1.2432299999999996e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.4892000000011958e-02
   &INT_DENS [&Type "Double"]       8.0425999999993891e-02
   &INT_DENSIO [&Type "Double"]       1.4871777429999997e+03
   &INT_FUNC [&Type "Double"]       7.2659999999982183e-03
   &INT_POT [&Type "Double"]       8.6995000000005707e-02
   &INT_POTIO [&Type "Double"]       2.8940000000026167e-03
   &INT_SUM [&Type "Double"]       9.1193000000000080e-02
   &SPLITRIJ [&Type "Double"]       3.8589899999999866e-01
   &COSX [&Type "Double"]       3.8784320000000010e+00
$End
$VdW_Correction
   &GeometryIndex 95
   &vdW [&Type "Double"]      -3.5378448314568572e-02
$End
$Single_Point_Data
   &GeometryIndex 95
   &FinalEnergy [&Type "Double"]      -1.9671412967200017e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 95
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8136773775150195e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.6981663372005304e+01
1                                      3.1454490433848874e+00
2                                     -5.4783389788040084e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5505623372802836e+01
1                                     -1.8698387877459188e+00
2                                      7.5058756076230440e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.4760399992024684e+00
1                                      1.2756102556389686e+00
2                                      2.0275366288190355e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 96
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.568194906600    3.403338589056    2.962584553134
              C     -3.477717620220    4.956891962463    2.726534717057
              C     -1.285631317661    4.468545850920    4.138683405408
              C     -1.221644615635    2.386139955574    5.781571114351
              C     -3.320092676902    0.845592784922    6.010200160319
              C     -5.491997695066    1.346645276279    4.602006554532
              H     -7.254660862528    3.789230725276    1.874081455044
              H     -7.124298681273    0.128460576667    4.786499860562
              H     -3.515227879160    6.554269270778    1.448838249658
              H      0.450726974867    1.951615556622    6.875590195644
              H     -3.271760000736   -0.753498743937    7.282544960252
              C      0.810873647954    6.187388955189    3.814379654905
              N      2.945940626607    6.178927190328    5.271363464245
              H      3.118227444763    4.951886735215    6.730614109887
              H      3.903125485627    7.823744155917    5.489732991620
              H      0.460388974199    7.932071868308    2.802492934476
              H      2.465316925916    4.258725506668   -0.794422526300
              Cu     3.608520137406    4.708846381769    1.731692783528
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 96
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1332365354585505e-01
1                                     -2.0303066416130644e-01
2                                      2.2501607365280840e-01
3                                     -1.9481058365052384e-01
4                                     -1.2878436441406738e-01
5                                     -1.0201678299514239e-01
6                                      1.5660609404204651e-01
7                                      1.6008311844648682e-01
8                                      1.5673215580391553e-01
9                                      1.4152421510111046e-01
10                                     1.5628138232570354e-01
11                                     1.4110611547287988e-02
12                                    -2.4861830993953138e-01
13                                     3.1240547838244703e-01
14                                     3.2006912894395645e-01
15                                     1.9819997015311386e-01
16                                    -1.6826958834635874e-01
17                                     3.1782571865461762e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 96
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1417031438161995e-01
1                                     -5.8730034346282878e-02
2                                     -1.3952851506945851e-01
3                                     -6.9774206716505027e-02
4                                     -1.1329045869068377e-01
5                                     -8.9750039114361968e-02
6                                      1.5779634461108205e-01
7                                      1.5792230822532338e-01
8                                      1.6395692743400270e-01
9                                      1.5848600076263464e-01
10                                     1.5759998705002887e-01
11                                    -1.4857465475597209e-01
12                                     1.3804644115581954e-01
13                                     2.1499141194304261e-01
14                                     2.2486012082192286e-01
15                                     1.8863500169954350e-01
16                                    -1.6230582194585153e-01
17                                     3.3382950131808542e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 96
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4379726803105111e+00
1                                      1.3723773514959976e+00
2                                      9.6940685361846801e-01
3                                      1.2977064476627800e+00
4                                      9.6574424758874156e-01
5                                      1.2553156029620869e+00
6                                      1.0817106601429460e+00
7                                      1.4647061633608258e+00
8                                      9.6591599788491755e-01
9                                      1.3615293060279114e+00
10                                     9.6537354473014780e-01
11                                     9.6137654457781940e-01
12                                     1.1639798304847746e+00
13                                     9.3274923950070554e-01
14                                     6.0166382675792796e-01
15                                     8.7950399663175804e-01
16                                     8.7844913971108063e-01
17                                     3.0664482097369217e-01
18                                     8.7520549056362951e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133236535458506e+00
1                                      6.2030306641613056e+00
2                                      5.7749839263471952e+00
3                                      6.1948105836505292e+00
4                                      6.1287843644140709e+00
5                                      6.1020167829951379e+00
6                                      8.4339390595795360e-01
7                                      8.3991688155351274e-01
8                                      8.4326784419608480e-01
9                                      8.5847578489888976e-01
10                                     8.4371861767429668e-01
11                                     5.9858893884527076e+00
12                                     7.2486183099395323e+00
13                                     6.8759452161755341e-01
14                                     6.7993087105604388e-01
15                                     8.0180002984688614e-01
16                                     1.1682695883463585e+00
17                                     2.8682174281345358e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1332365354585061e-01
1                                     -2.0303066416130555e-01
2                                      2.2501607365280485e-01
3                                     -1.9481058365052917e-01
4                                     -1.2878436441407093e-01
5                                     -1.0201678299513794e-01
6                                      1.5660609404204640e-01
7                                      1.6008311844648726e-01
8                                      1.5673215580391520e-01
9                                      1.4152421510111024e-01
10                                     1.5628138232570332e-01
11                                     1.4110611547292429e-02
12                                    -2.4861830993953227e-01
13                                     3.1240547838244659e-01
14                                     3.2006912894395612e-01
15                                     1.9819997015311386e-01
16                                    -1.6826958834635852e-01
17                                     3.1782571865464249e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8773196403500521e+00
1                                      3.9956100288631946e+00
2                                      3.5610961378119521e+00
3                                      3.9373788448324678e+00
4                                      3.9147944291589383e+00
5                                      3.8864117139917873e+00
6                                      9.6316327061730567e-01
7                                      9.6060284659097739e-01
8                                      9.6840624178504942e-01
9                                      9.7639103602813704e-01
10                                     9.6374696148495653e-01
11                                     3.9424519838411927e+00
12                                     3.3393962355452427e+00
13                                     9.1136474570898862e-01
14                                     9.0400512384648568e-01
15                                     9.7435338126286641e-01
16                                     9.9678585812197218e-01
17                                     1.9170625263145595e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8773196403498664e+00
1                                      3.9956100288628802e+00
2                                      3.5610961378117025e+00
3                                      3.9373788448321783e+00
4                                      3.9147944291589365e+00
5                                      3.8864117139916878e+00
6                                      9.6316327061728768e-01
7                                      9.6060284659092909e-01
8                                      9.6840624178500179e-01
9                                      9.7639103602809829e-01
10                                     9.6374696148497385e-01
11                                     3.9424519838411056e+00
12                                     3.3393962355451787e+00
13                                     9.1136474570899817e-01
14                                     9.0400512384648612e-01
15                                     9.7435338126287951e-01
16                                     9.9678585812196308e-01
17                                     1.9170625263145311e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 96
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671056546740788e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 96
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671056546740788e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825394632500476e+01
   &eCorr [&Type "Double"]      -3.8550169335343671e+00
   &eXC [&Type "Double"]      -9.2680411566034849e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 96
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8160577999999998e-02
   &NPoints [&Type "Integer"] 1666
   &SurfaceArea [&Type "Double"]       6.2916788392599994e+02
$End
$SCF_Timings
   &GeometryIndex 96
   &TOTAL [&Type "Double"]       1.0539883999999999e+01
   &PREP [&Type "Double"]       1.1257130000000000e+00
   &FOCK [&Type "Double"]       8.5270440000000001e+00
   &DENS [&Type "Double"]       1.0161700000000096e-01
   &ETOT [&Type "Double"]       5.8702000000001586e-02
   &POP [&Type "Double"]       2.6915599999999884e-01
   &TRAFO [&Type "Double"]       4.0026000000001005e-02
   &DIIS [&Type "Double"]       5.3579999999999739e-02
   &SOSCF [&Type "Double"]       3.8520400000000077e-01
   &XC [&Type "Double"]       1.9170920000000000e+00
   &FOCKSTART [&Type "Double"]       2.9694000000001886e-02
   &SOLV [&Type "Double"]       7.3654499999999734e-01
   &SOLV_INIT [&Type "Double"]       9.6683999999999881e-02
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       8.5850999999995015e-02
   &INT_DENS [&Type "Double"]       9.1839999999993260e-02
   &INT_DENSIO [&Type "Double"]       2.4029780309999996e+03
   &INT_FUNC [&Type "Double"]       7.4549999999824479e-03
   &INT_POT [&Type "Double"]       9.4340999999998232e-02
   &INT_POTIO [&Type "Double"]       3.8770000000076799e-03
   &INT_SUM [&Type "Double"]       9.2132999999999576e-02
   &SPLITRIJ [&Type "Double"]       5.4151199999999933e-01
   &COSX [&Type "Double"]       5.8286969999999991e+00
$End
$VdW_Correction
   &GeometryIndex 96
   &vdW [&Type "Double"]      -3.5404213805076336e-02
$End
$Single_Point_Data
   &GeometryIndex 96
   &FinalEnergy [&Type "Double"]      -1.9671410588878839e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 96
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.2702048814262347e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6952211431096246e-05
1                                     -1.6620770081761542e-06
2                                     -2.0360668493512853e-05
3                                     -3.6544941815518268e-05
4                                      1.6993466807160138e-05
5                                     -1.0125924235966755e-04
6                                      2.1809857673040476e-04
7                                      1.3147871136266274e-04
8                                     -1.9901738191702211e-04
9                                     -7.9473689705806616e-06
10                                    -7.8248227836537018e-05
11                                     6.5403849880365638e-05
12                                     9.6490202230343250e-05
13                                     2.2946401855944822e-05
14                                     5.5604093253910729e-05
15                                    -8.6058661433093269e-06
16                                     3.1300172585414955e-05
17                                    -3.8428936783521108e-05
18                                     1.5959758434768074e-05
19                                    -2.5129412454954098e-05
20                                    -2.1806415848449426e-05
21                                     5.1245474897547449e-06
22                                    -6.1932442930280130e-06
23                                    -1.4486305266394251e-06
24                                    -1.5434860777990595e-06
25                                    -2.2954296453296614e-05
26                                    -2.1769460316028039e-05
27                                    -1.7433947635200081e-05
28                                    -1.3614059579111293e-05
29                                     2.2487689530966575e-05
30                                     7.6444722888604166e-06
31                                     1.9878883601971730e-05
32                                     1.8916100274718657e-05
33                                     1.3365054220322767e-03
34                                    -2.4100838084868226e-03
35                                    -5.5448813169750892e-03
36                                     5.0123537931061931e-04
37                                    -1.1060941151560914e-04
38                                    -4.4013284662718799e-05
39                                     1.0750404016531651e-04
40                                     8.4755433436244223e-06
41                                     5.6866099753248339e-05
42                                     9.0255662238624014e-05
43                                     1.0970321501656310e-05
44                                     2.8426710359443524e-05
45                                    -1.4940277230416659e-05
46                                    -6.1456742791056299e-05
47                                    -1.7602451521857147e-04
48                                    -1.5525162094193305e-03
49                                     2.3438105816736186e-03
50                                     6.2123822395108389e-03
51                                    -7.2233380800919983e-04
52                                     1.4409702314116944e-04
53                                    -2.9107698623680438e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 97
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.568480100245    3.403177271881    2.963230190513
              C     -3.477846521429    4.956482635322    2.726454891632
              C     -1.285391555425    4.468027954250    4.137764040322
              C     -1.221548951502    2.386240440023    5.781211738823
              C     -3.320173836676    0.845845141604    6.010675727813
              C     -5.492268154146    1.346724233768    4.602940009977
              H     -7.255196393209    3.789184669090    1.875127575341
              H     -7.124690784533    0.128796863900    4.788088519198
              H     -3.515469415942    6.553625149963    1.448454969489
              H      0.450951778411    1.952134039592    6.875198770924
              H     -3.271799108304   -0.752869511615    7.283513429539
              C      0.811877515900    6.186678069089    3.812783595252
              N      2.944756408969    6.177941318413    5.271198904347
              H      3.114876192981    4.950568180820    6.730250244635
              H      3.900917283142    7.823014229095    5.491133054311
              H      0.461849030470    7.932383191973    2.802675397509
              H      2.468568298729    4.261836543272   -0.796808937413
              Cu     3.610962274368    4.709032177576    1.731096516110
$End
$SCF_Energy
   &GeometryIndex 97
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671056676206781e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 97
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671056676206781e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825570951697571e+01
   &eCorr [&Type "Double"]      -3.8550211453133070e+00
   &eXC [&Type "Double"]      -9.2680592097010873e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 97
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8179364000000005e-02
   &NPoints [&Type "Integer"] 1664
   &SurfaceArea [&Type "Double"]       6.2914122071199995e+02
$End
$SCF_Timings
   &GeometryIndex 97
   &TOTAL [&Type "Double"]       1.5814463000000002e+01
   &PREP [&Type "Double"]       1.7417750000000001e+00
   &FOCK [&Type "Double"]       1.3618663999999999e+01
   &DENS [&Type "Double"]       8.7299099999999896e-01
   &ETOT [&Type "Double"]       9.1799999999998327e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.5904000000000167e-02
   &DIIS [&Type "Double"]       4.9312999999999718e-02
   &SOSCF [&Type "Double"]       3.1931800000000088e-01
   &XC [&Type "Double"]       5.7901730000000011e+00
   &FOCKSTART [&Type "Double"]       2.8382999999998937e-02
   &SOLV [&Type "Double"]       7.5503100000000245e-01
   &SOLV_INIT [&Type "Double"]       1.1359100000000000e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.6325000000006646e-02
   &INT_DENS [&Type "Double"]       8.2977999999995333e-02
   &INT_DENSIO [&Type "Double"]       3.4172378369999997e+03
   &INT_FUNC [&Type "Double"]       7.8959999999801411e-03
   &INT_POT [&Type "Double"]       7.7484000000000997e-02
   &INT_POTIO [&Type "Double"]       9.9380000000168778e-03
   &INT_SUM [&Type "Double"]       2.6197400000000126e-01
   &SPLITRIJ [&Type "Double"]       4.8992999999999864e-01
   &COSX [&Type "Double"]       4.7579450000000048e+00
$End
$VdW_Correction
   &GeometryIndex 97
   &vdW [&Type "Double"]      -3.5401767655607645e-02
$End
$Single_Point_Data
   &GeometryIndex 97
   &FinalEnergy [&Type "Double"]      -1.9671410693883338e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 97
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.2035685998028451e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6014750670273296e-07
1                                     -1.8931393763378483e-05
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12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1417753413284437e-01
1                                     -5.8992555635488664e-02
2                                     -1.3944817830381151e-01
3                                     -7.0028858667047444e-02
4                                     -1.1332342744302437e-01
5                                     -8.9923157524816943e-02
6                                      1.5777716713537648e-01
7                                      1.5790844775938906e-01
8                                      1.6393522434427021e-01
9                                      1.5844537280290305e-01
10                                     1.5758372465394499e-01
11                                    -1.4898434176419073e-01
12                                     1.3844595004459403e-01
13                                     2.1489230765714507e-01
14                                     2.2483845010273007e-01
15                                     1.8849885833471769e-01
16                                    -1.6183979763860989e-01
17                                     3.3439234827445219e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 100
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4378241703695718e+00
1                                      1.3723374959794932e+00
2                                      9.6940939438451690e-01
3                                      1.2984032157246774e+00
4                                      9.6581506218011826e-01
5                                      1.2557565149346539e+00
6                                      1.0813658069047718e+00
7                                      1.4643608276388358e+00
8                                      9.6594293173685386e-01
9                                      1.3618382287903439e+00
10                                     9.6536882769453913e-01
11                                     9.6143887810120554e-01
12                                     1.1641380792461491e+00
13                                     9.3329973860032100e-01
14                                     5.9925191846464831e-01
15                                     8.7960700338982944e-01
16                                     8.7851024234949593e-01
17                                     3.0646968280003706e-01
18                                     8.7399518261381948e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133078952900339e+00
1                                      6.2029544082905312e+00
2                                      5.7771618364175463e+00
3                                      6.1944072249754329e+00
4                                      6.1292258254690797e+00
5                                      6.1020613186499038e+00
6                                      8.4343321392812576e-01
7                                      8.3997041866282551e-01
8                                      8.4328219937887794e-01
9                                      8.5853347124539559e-01
10                                     8.4375659105530243e-01
11                                     5.9832408550089804e+00
12                                     7.2493180650460962e+00
13                                     6.8782406547970054e-01
14                                     6.8001179309835003e-01
15                                     8.0207414129746790e-01
16                                     1.1698622581948808e+00
17                                     2.8679574418511788e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1330789529003393e-01
1                                     -2.0295440829053124e-01
2                                      2.2283816358245367e-01
3                                     -1.9440722497543295e-01
4                                     -1.2922582546907968e-01
5                                     -1.0206131864990375e-01
6                                      1.5656678607187424e-01
7                                      1.6002958133717449e-01
8                                      1.5671780062112206e-01
9                                      1.4146652875460441e-01
10                                     1.5624340894469757e-01
11                                     1.6759144991019603e-02
12                                    -2.4931806504609622e-01
13                                     3.1217593452029946e-01
14                                     3.1998820690164997e-01
15                                     1.9792585870253210e-01
16                                    -1.6986225819488077e-01
17                                     3.2042558148821243e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8772238197073650e+00
1                                      3.9952490491844408e+00
2                                      3.5637946509650638e+00
3                                      3.9366214033946365e+00
4                                      3.9150774678760740e+00
5                                      3.8863601541709940e+00
6                                      9.6316453085555787e-01
7                                      9.6062839414405543e-01
8                                      9.6835569153894163e-01
9                                      9.7636326407653928e-01
10                                     9.6376404806300353e-01
11                                     3.9402826039008971e+00
12                                     3.3395472763980809e+00
13                                     9.1161699542176133e-01
14                                     9.0410919093865283e-01
15                                     9.7416090652181442e-01
16                                     9.9625916365145506e-01
17                                     1.9132039291231493e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8772238197074875e+00
1                                      3.9952490491845776e+00
2                                      3.5637946509650957e+00
3                                      3.9366214033947804e+00
4                                      3.9150774678761273e+00
5                                      3.8863601541711228e+00
6                                      9.6316453085556430e-01
7                                      9.6062839414406298e-01
8                                      9.6835569153893397e-01
9                                      9.7636326407658558e-01
10                                     9.6376404806302285e-01
11                                     3.9402826039007950e+00
12                                     3.3395472763981076e+00
13                                     9.1161699542178898e-01
14                                     9.0410919093865671e-01
15                                     9.7416090652181220e-01
16                                     9.9625916365144973e-01
17                                     1.9132039291231351e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 100
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671056814969456e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 100
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671056814969456e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825184273801540e+01
   &eCorr [&Type "Double"]      -3.8549462008577513e+00
   &eXC [&Type "Double"]      -9.2680130474659293e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 100
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8206264000000001e-02
   &NPoints [&Type "Integer"] 1665
   &SurfaceArea [&Type "Double"]       6.2917476624999995e+02
$End
$SCF_Timings
   &GeometryIndex 100
   &TOTAL [&Type "Double"]       1.0089372000000001e+01
   &PREP [&Type "Double"]       1.5207020000000000e+00
   &FOCK [&Type "Double"]       8.0340389999999982e+00
   &DENS [&Type "Double"]       1.0142799999999674e-01
   &ETOT [&Type "Double"]       6.1707000000000622e-02
   &POP [&Type "Double"]       4.0959600000000052e-01
   &TRAFO [&Type "Double"]       4.3561999999999657e-02
   &DIIS [&Type "Double"]       5.6643999999999917e-02
   &SOSCF [&Type "Double"]       3.4858599999999962e-01
   &XC [&Type "Double"]       1.9392180000000003e+00
   &FOCKSTART [&Type "Double"]       2.9844999999999011e-02
   &SOLV [&Type "Double"]       8.2364100000000162e-01
   &SOLV_INIT [&Type "Double"]       1.2231400000000003e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.0785099999999082e-01
   &INT_DENS [&Type "Double"]       1.0387700000000200e-01
   &INT_DENSIO [&Type "Double"]       2.4592498989999999e+03
   &INT_FUNC [&Type "Double"]       9.3160000000134247e-03
   &INT_POT [&Type "Double"]       8.3543000000001033e-02
   &INT_POTIO [&Type "Double"]       4.0849999999994502e-03
   &INT_SUM [&Type "Double"]       9.1411999999996496e-02
   &SPLITRIJ [&Type "Double"]       5.6965399999999922e-01
   &COSX [&Type "Double"]       5.2874309999999998e+00
$End
$VdW_Correction
   &GeometryIndex 100
   &vdW [&Type "Double"]      -3.5394123368171396e-02
$End
$Single_Point_Data
   &GeometryIndex 100
   &FinalEnergy [&Type "Double"]      -1.9671410756203138e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 100
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8089441412123288e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7041858858001724e+01
1                                      3.1179169454061388e+00
2                                     -5.5048674322793403e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5535215056945393e+01
1                                     -1.8496327884428014e+00
2                                      7.5077770514048252e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.5066438010563310e+00
1                                      1.2682841569633374e+00
2                                      2.0029096191254849e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 101
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.566736585855    3.402638950018    2.961813342543
              C     -3.474615738145    4.953600197246    2.722128175022
              C     -1.282417888810    4.465252550836    4.133351536725
              C     -1.219499828596    2.385157527960    5.778518281532
              C     -3.319452073463    0.846693335416    6.010765681886
              C     -5.491844268732    1.347950614581    4.603838478866
              H     -7.253558366127    3.789075916968    1.873999790832
              H     -7.125286171065    0.131719475440    4.791100371323
              H     -3.511326301242    6.549119181644    1.442025791267
              H      0.453424173638    1.950083023313    6.871542133264
              H     -3.271551606623   -0.750883189231    7.285059999348
              C      0.816877000167    6.182786757314    3.806856790480
              N      2.945718358243    6.177611360052    5.273871781079
              H      3.111243601382    4.952760575131    6.735506045974
              H      3.900477115764    7.823388318602    5.494395145771
              H      0.467149646634    7.928458192360    2.796601919284
              H      2.439703117161    4.277949174266   -0.780040177126
              Cu     3.613589777227    4.705460636096    1.733653550252
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 101
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1316184341890789e-01
1                                     -2.0368001168590322e-01
2                                      2.2608002020801177e-01
3                                     -1.9517066116868786e-01
4                                     -1.2911844079573243e-01
5                                     -1.0264528327050915e-01
6                                      1.5644609532093823e-01
7                                      1.5985459152673109e-01
8                                      1.5651222450105029e-01
9                                      1.4133617651989150e-01
10                                     1.5610934894966677e-01
11                                     1.4230708922372770e-02
12                                    -2.5130408314696773e-01
13                                     3.1194372601502685e-01
14                                     3.1966569885509588e-01
15                                     1.9716823151320151e-01
16                                    -1.7053144574104362e-01
17                                     3.2626494689593599e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 101
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1437848942259699e-01
1                                     -5.9311085649491169e-02
2                                     -1.3957163741336398e-01
3                                     -7.0350442037254268e-02
4                                     -1.1356404204867321e-01
5                                     -9.0380815971053963e-02
6                                      1.5771644673352181e-01
7                                      1.5782482163162093e-01
8                                      1.6386549928405725e-01
9                                      1.5839344702205693e-01
10                                     1.5751923407858792e-01
11                                    -1.5008702399529827e-01
12                                     1.3698338727915083e-01
13                                     2.1464590125725980e-01
14                                     2.2455133456727105e-01
15                                     1.8840457774407349e-01
16                                    -1.6037292261941682e-01
17                                     3.3811180955974507e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 101
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4378903800889549e+00
1                                      1.3723473333550680e+00
2                                      9.6943042362268139e-01
3                                      1.2988211699135439e+00
4                                      9.6593817826535755e-01
5                                      1.2564509852848444e+00
6                                      1.0780705860886650e+00
7                                      1.4639507385209491e+00
8                                      9.6602518797245240e-01
9                                      1.3622201957069084e+00
10                                     9.6542107047072068e-01
11                                     9.6151015812990925e-01
12                                     1.1622639304974036e+00
13                                     9.3398904989115772e-01
14                                     6.0438000891827237e-01
15                                     8.7979041932655944e-01
16                                     8.7875646497772186e-01
17                                     3.0640237665874692e-01
18                                     8.7228218958419235e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131618434189061e+00
1                                      6.2036800116859077e+00
2                                      5.7739199797919918e+00
3                                      6.1951706611686941e+00
4                                      6.1291184407957342e+00
5                                      6.1026452832705083e+00
6                                      8.4355390467906211e-01
7                                      8.4014540847326902e-01
8                                      8.4348777549894927e-01
9                                      8.5866382348010850e-01
10                                     8.4389065105033323e-01
11                                     5.9857692910776308e+00
12                                     7.2513040831469677e+00
13                                     6.8805627398497282e-01
14                                     6.8033430114490345e-01
15                                     8.0283176848679849e-01
16                                     1.1705314457410436e+00
17                                     2.8673735053104043e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1316184341890612e-01
1                                     -2.0368001168590766e-01
2                                      2.2608002020800821e-01
3                                     -1.9517066116869408e-01
4                                     -1.2911844079573420e-01
5                                     -1.0264528327050826e-01
6                                      1.5644609532093789e-01
7                                      1.5985459152673098e-01
8                                      1.5651222450105073e-01
9                                      1.4133617651989150e-01
10                                     1.5610934894966677e-01
11                                     1.4230708922369217e-02
12                                    -2.5130408314696773e-01
13                                     3.1194372601502718e-01
14                                     3.1966569885509655e-01
15                                     1.9716823151320151e-01
16                                    -1.7053144574104362e-01
17                                     3.2626494689595731e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8771036946491462e+00
1                                      3.9962165948255155e+00
2                                      3.5569840230552439e+00
3                                      3.9374832984980692e+00
4                                      3.9148005802854886e+00
5                                      3.8865661241235561e+00
6                                      9.6317489153822333e-01
7                                      9.6067785736695011e-01
8                                      9.6843096361358483e-01
9                                      9.7639633612344112e-01
10                                     9.6378405134520284e-01
11                                     3.9428423258476109e+00
12                                     3.3377683142708996e+00
13                                     9.1184242603448873e-01
14                                     9.0439839944955325e-01
15                                     9.7508584941685683e-01
16                                     9.9682335326433691e-01
17                                     1.9152450998889492e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8771036946492057e+00
1                                      3.9962165948255652e+00
2                                      3.5569840230551097e+00
3                                      3.9374832984979076e+00
4                                      3.9148005802854486e+00
5                                      3.8865661241235392e+00
6                                      9.6317489153823344e-01
7                                      9.6067785736693367e-01
8                                      9.6843096361358372e-01
9                                      9.7639633612342780e-01
10                                     9.6378405134516831e-01
11                                     3.9428423258476393e+00
12                                     3.3377683142708445e+00
13                                     9.1184242603448706e-01
14                                     9.0439839944954858e-01
15                                     9.7508584941682908e-01
16                                     9.9682335326430804e-01
17                                     1.9152450998889492e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 101
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671054090121190e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 101
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671054090121190e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825953982298387e+01
   &eCorr [&Type "Double"]      -3.8551033886832529e+00
   &eXC [&Type "Double"]      -9.2681057370981634e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 101
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8118467000000001e-02
   &NPoints [&Type "Integer"] 1664
   &SurfaceArea [&Type "Double"]       6.2850292024900000e+02
$End
$SCF_Timings
   &GeometryIndex 101
   &TOTAL [&Type "Double"]       1.7903785999999997e+01
   &PREP [&Type "Double"]       7.0722849999999999e+00
   &FOCK [&Type "Double"]       1.2428772000000002e+01
   &DENS [&Type "Double"]       9.0744199999999964e-01
   &ETOT [&Type "Double"]       6.7086999999999009e-02
   &POP [&Type "Double"]       3.9583899999999872e-01
   &TRAFO [&Type "Double"]       4.0343000000000018e-02
   &DIIS [&Type "Double"]       5.3036999999999779e-02
   &SOSCF [&Type "Double"]       2.7806630000000006e+00
   &XC [&Type "Double"]       2.1908019999999961e+00
   &FOCKSTART [&Type "Double"]       2.8580000000001604e-02
   &SOLV [&Type "Double"]       8.5253499999999960e-01
   &SOLV_INIT [&Type "Double"]       8.6307600000000040e-01
   &INT_PREP [&Type "Double"]       2.0000000020559128e-06
   &INT_BF [&Type "Double"]       1.0326799999999103e-01
   &INT_DENS [&Type "Double"]       9.6430000000017557e-02
   &INT_DENSIO [&Type "Double"]       7.2469595559999998e+03
   &INT_FUNC [&Type "Double"]       9.7979999999928680e-03
   &INT_POT [&Type "Double"]       8.7867000000004580e-02
   &INT_POTIO [&Type "Double"]       4.5069999999896027e-03
   &INT_SUM [&Type "Double"]       9.2070999999998904e-02
   &SPLITRIJ [&Type "Double"]       1.3817820000000012e+00
   &COSX [&Type "Double"]       8.7377519999999933e+00
$End
$VdW_Correction
   &GeometryIndex 101
   &vdW [&Type "Double"]      -3.5419848144920295e-02
$End
$Single_Point_Data
   &GeometryIndex 101
   &FinalEnergy [&Type "Double"]      -1.9671408288602640e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 101
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.7478279114981206e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.2665619554793617e-06
1                                     -2.8580743860249873e-07
2                                     -1.9134350597110246e-05
3                                     -2.2232151006876125e-05
4                                     -1.1672656103622068e-05
5                                     -6.4288516470408099e-05
6                                      1.4320784443737296e-04
7                                      4.0643470574147442e-05
8                                     -1.2279197862490664e-04
9                                     -2.3718082229367242e-05
10                                    -5.1766408899179021e-05
11                                     4.7843094620147759e-05
12                                     6.6300113531556564e-05
13                                     2.5494979033313929e-05
14                                     3.9817360023719511e-05
15                                    -9.0600296497753358e-06
16                                     1.3289173869596659e-05
17                                    -2.4301389196689440e-05
18                                     1.1320143524618453e-05
19                                    -2.5570317562942143e-05
20                                    -2.0632171077748269e-05
21                                     6.5576573353421080e-06
22                                    -8.2204405058012686e-06
23                                     3.3826184750980625e-07
24                                     4.8791227821342643e-06
25                                    -1.8921314933274152e-05
26                                    -2.6863172074075817e-05
27                                    -5.4998355404694773e-06
28                                     4.7086363196405029e-06
29                                     1.8134993077940518e-05
30                                     5.6426304493371155e-07
31                                     1.6313795727423492e-05
32                                     1.7760444200335361e-05
33                                     1.6255166017686464e-03
34                                    -2.4496693177357681e-03
35                                    -5.8063720693052358e-03
36                                     3.2715064824905460e-04
37                                    -1.1520006093222252e-04
38                                    -1.4516450907605801e-04
39                                     7.9344022996569999e-05
40                                     1.3537366051736790e-06
41                                     3.4870145784333142e-05
42                                     6.4648957959007687e-05
43                                     1.9720109211874930e-05
44                                     5.2945136152182345e-06
45                                     4.7502827316615192e-05
46                                    -2.7942919383941737e-05
47                                    -1.3278014290909286e-04
48                                    -1.5731294466424966e-03
49                                     2.4686425701612980e-03
50                                     6.5697234047638270e-03
51                                    -7.4008614949201625e-04
52                                     1.1908254821527185e-04
53                                    -3.7145398317870630e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 102
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.566983257067    3.402780921184    2.962424814343
              C     -3.474730719667    4.953534949128    2.722202530732
              C     -1.282158852913    4.464861692656    4.132605256839
              C     -1.219237769701    2.385009950902    5.777942386670
              C     -3.319337980910    0.846693185766    6.010773905212
              C     -5.491979788301    1.348085510193    4.604422895572
              H     -7.254068831529    3.789478458451    1.875100401282
              H     -7.125547781268    0.132095240253    4.792174410130
              H     -3.511637850851    6.549075505808    1.442146323760
              H      0.453820155119    1.950009489890    6.870772310616
              H     -3.271338336358   -0.750740720340    7.285255742218
              C      0.817613368094    6.182172418574    3.805612352589
              N      2.944805926466    6.177322409916    5.273942505454
              H      3.108707563051    4.952581375839    6.735724519636
              H      3.898598727885    7.823424396501    5.495399164273
              H      0.467881930487    7.928313460845    2.796324192944
              H      2.441852345614    4.278804415385   -0.781394543526
              Cu     3.615635113410    4.705319937063    1.733559469578
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 102
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1320981492280335e-01
1                                     -2.0358828664885387e-01
2                                      2.2547077252429215e-01
3                                     -1.9509752184520845e-01
4                                     -1.2918857629908764e-01
5                                     -1.0267553732664503e-01
6                                      1.5643969829921289e-01
7                                      1.5985401966428392e-01
8                                      1.5652121655731965e-01
9                                      1.4129915584335517e-01
10                                     1.5609931939472999e-01
11                                     1.4773387871738208e-02
12                                    -2.5125479929009398e-01
13                                     3.1189421931004646e-01
14                                     3.1963552341026213e-01
15                                     1.9709739104439206e-01
16                                    -1.7071305402315451e-01
17                                     3.2664288643593054e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 102
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1437748833833705e-01
1                                     -5.9367342614640606e-02
2                                     -1.3953899218206001e-01
3                                     -7.0395388683716753e-02
4                                     -1.1356527896497770e-01
5                                     -9.0441396817517727e-02
6                                      1.5771134285132848e-01
7                                      1.5782353788685433e-01
8                                      1.6385570003471639e-01
9                                      1.5837616679603927e-01
10                                     1.5751574813194635e-01
11                                    -1.5025739294830398e-01
12                                     1.3713098272334800e-01
13                                     2.1462522353194702e-01
14                                     2.2454941920342586e-01
15                                     1.8837454166995160e-01
16                                    -1.6029561864864572e-01
17                                     3.3827623636842929e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 102
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4378415520102763e+00
1                                      1.3723757880747125e+00
2                                      9.6941949653114068e-01
3                                      1.2989703507784720e+00
4                                      9.6592321980374496e-01
5                                      1.2565330015982776e+00
6                                      1.0779876817288367e+00
7                                      1.4638452611556612e+00
8                                      9.6605034937356471e-01
9                                      1.3623500931198820e+00
10                                     9.6541830077550339e-01
11                                     9.6149165793906344e-01
12                                     1.1623557283122126e+00
13                                     9.3411133806451929e-01
14                                     6.0392534791099173e-01
15                                     8.7981832299596052e-01
16                                     8.7876569003615601e-01
17                                     3.0643710329567919e-01
18                                     8.7210807611434604e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132098149228016e+00
1                                      6.2035882866488539e+00
2                                      5.7745292274757078e+00
3                                      6.1950975218452040e+00
4                                      6.1291885762990885e+00
5                                      6.1026755373266459e+00
6                                      8.4356030170078711e-01
7                                      8.4014598033571641e-01
8                                      8.4347878344268001e-01
9                                      8.5870084415664460e-01
10                                     8.4390068060527024e-01
11                                     5.9852266121282671e+00
12                                     7.2512547992900966e+00
13                                     6.8810578068995321e-01
14                                     6.8036447658973787e-01
15                                     8.0290260895560805e-01
16                                     1.1707130540231545e+00
17                                     2.8673357113564052e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1320981492280158e-01
1                                     -2.0358828664885387e-01
2                                      2.2547077252429215e-01
3                                     -1.9509752184520401e-01
4                                     -1.2918857629908853e-01
5                                     -1.0267553732664592e-01
6                                      1.5643969829921289e-01
7                                      1.5985401966428359e-01
8                                      1.5652121655731999e-01
9                                      1.4129915584335540e-01
10                                     1.5609931939472976e-01
11                                     1.4773387871732879e-02
12                                    -2.5125479929009664e-01
13                                     3.1189421931004679e-01
14                                     3.1963552341026213e-01
15                                     1.9709739104439195e-01
16                                    -1.7071305402315451e-01
17                                     3.2664288643594830e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8770843099924921e+00
1                                      3.9960572348194061e+00
2                                      3.5577909823710971e+00
3                                      3.9373193479094271e+00
4                                      3.9148794733112320e+00
5                                      3.8866388697888112e+00
6                                      9.6317985754319735e-01
7                                      9.6068023167612959e-01
8                                      9.6840895496628487e-01
9                                      9.7639174558810349e-01
10                                     9.6378903348284017e-01
11                                     3.9423917416161398e+00
12                                     3.3379347622473965e+00
13                                     9.1188972400836521e-01
14                                     9.0442753129068965e-01
15                                     9.7502285950360090e-01
16                                     9.9675024417970515e-01
17                                     1.9147016540259258e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8770843099923598e+00
1                                      3.9960572348194434e+00
2                                      3.5577909823711780e+00
3                                      3.9373193479096225e+00
4                                      3.9148794733113892e+00
5                                      3.8866388697887979e+00
6                                      9.6317985754315583e-01
7                                      9.6068023167611472e-01
8                                      9.6840895496624735e-01
9                                      9.7639174558814323e-01
10                                     9.6378903348289491e-01
11                                     3.9423917416162588e+00
12                                     3.3379347622475546e+00
13                                     9.1188972400838886e-01
14                                     9.0442753129070907e-01
15                                     9.7502285950362333e-01
16                                     9.9675024417969826e-01
17                                     1.9147016540258548e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 102
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671054132643928e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 102
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671054132643928e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8826038820679997e+01
   &eCorr [&Type "Double"]      -3.8551018964247676e+00
   &eXC [&Type "Double"]      -9.2681140717104768e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 102
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8130445999999996e-02
   &NPoints [&Type "Integer"] 1664
   &SurfaceArea [&Type "Double"]       6.2849573853699997e+02
$End
$SCF_Timings
   &GeometryIndex 102
   &TOTAL [&Type "Double"]       8.7337170000000004e+00
   &PREP [&Type "Double"]       1.1952350000000000e+00
   &FOCK [&Type "Double"]       7.3329860000000000e+00
   &DENS [&Type "Double"]       8.9292000000000371e-02
   &ETOT [&Type "Double"]       5.4884999999999184e-02
   &POP [&Type "Double"]       3.0341699999999960e-01
   &TRAFO [&Type "Double"]       5.8028000000000191e-02
   &DIIS [&Type "Double"]       5.7840000000000114e-02
   &SOSCF [&Type "Double"]       3.4592599999999907e-01
   &XC [&Type "Double"]       1.4669179999999995e+00
   &FOCKSTART [&Type "Double"]       2.5113000000001273e-02
   &SOLV [&Type "Double"]       7.2981499999999899e-01
   &SOLV_INIT [&Type "Double"]       1.1831400000000003e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       9.8351000000008071e-02
   &INT_DENS [&Type "Double"]       9.6418000000004334e-02
   &INT_DENSIO [&Type "Double"]       1.9389941219999996e+03
   &INT_FUNC [&Type "Double"]       8.3370000000164701e-03
   &INT_POT [&Type "Double"]       9.2669999999980934e-02
   &INT_POTIO [&Type "Double"]       3.5060000000073366e-03
   &INT_SUM [&Type "Double"]       7.3999999999951882e-04
   &SPLITRIJ [&Type "Double"]       4.7376099999999877e-01
   &COSX [&Type "Double"]       4.8363720000000008e+00
$End
$VdW_Correction
   &GeometryIndex 102
   &vdW [&Type "Double"]      -3.5418116694621665e-02
$End
$Single_Point_Data
   &GeometryIndex 102
   &FinalEnergy [&Type "Double"]      -1.9671408313810875e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 102
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8036280617721698e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7070511051838366e+01
1                                      3.1001922554028365e+00
2                                     -5.5293875212263872e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5534841378587135e+01
1                                     -1.8378969914287211e+00
2                                      7.5064205583710244e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.5356696732512312e+00
1                                      1.2622952639741154e+00
2                                      1.9770330371446372e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 103
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.564438269098    3.401549669545    2.959127845060
              C     -3.471731308999    4.951641768059    2.718590245280
              C     -1.279918249861    4.463648910719    4.130408650380
              C     -1.218251802677    2.385198530639    5.777565453191
              C     -3.318799850163    0.847538614412    6.010697267714
              C     -5.490661267587    1.348216420457    4.602886222998
              H     -7.250929187450    3.787710865038    1.870690022076
              H     -7.124586902807    0.132745837855    4.790891806388
              H     -3.507690526016    6.546126376507    1.437190509005
              H      0.454182041309    1.950769133351    6.871578119612
              H     -3.271761323458   -0.748820973038    7.286561852054
              C      0.820345856819    6.180288187739    3.803048036243
              N      2.948366965754    6.176453921494    5.274342897249
              H      3.112433799025    4.953142849707    6.737304469989
              H      3.902888389961    7.822285020330    5.494674973451
              H      0.471794990169    7.925770820415    2.792211697539
              H      2.409825223410    4.290995581612   -0.758990113225
              Cu     3.610825383227    4.703561063177    1.736208683319
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 103
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1301857094491652e-01
1                                     -2.0437332306532330e-01
2                                      2.2885583115227437e-01
3                                     -1.9583607121933699e-01
4                                     -1.2916953004023135e-01
5                                     -1.0320410338188957e-01
6                                      1.5631345867384139e-01
7                                      1.5967452452780750e-01
8                                      1.5631089864389125e-01
9                                      1.4115504279905688e-01
10                                     1.5595369618696497e-01
11                                     1.2108358304521616e-02
12                                    -2.5323450085073151e-01
13                                     3.1166968268579243e-01
14                                     3.1930543924668964e-01
15                                     1.9635473148439908e-01
16                                    -1.7129238635643462e-01
17                                     3.3242682215349362e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 103
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1458376158262240e-01
1                                     -5.9684428482876584e-02
2                                     -1.3966138323613730e-01
3                                     -7.0714861316739430e-02
4                                     -1.1381087996112438e-01
5                                     -9.0900341060483392e-02
6                                      1.5765036827390189e-01
7                                      1.5773945432421888e-01
8                                      1.6378506539306614e-01
9                                      1.5832362853846971e-01
10                                     1.5745107396642055e-01
11                                    -1.5136305096533853e-01
12                                     1.3566209599370005e-01
13                                     2.1437818807922193e-01
14                                     2.2426012692069142e-01
15                                     1.8828028430116195e-01
16                                    -1.5878647609647878e-01
17                                     3.4197489691084115e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 103
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4378389788433745e+00
1                                      1.3723605083071380e+00
2                                      9.6946428250286865e-01
3                                      1.2993114966270740e+00
4                                      9.6608837454453200e-01
5                                      1.2572293468127420e+00
6                                      1.0745631722059767e+00
7                                      1.4633551230538784e+00
8                                      9.6616455028714965e-01
9                                      1.3626657227130201e+00
10                                     9.6552096912543373e-01
11                                     9.6157405703850696e-01
12                                     1.1604471235217253e+00
13                                     9.3483303076139523e-01
14                                     6.0905772877013387e-01
15                                     8.7999459073695840e-01
16                                     8.7903050200239019e-01
17                                     3.0632764585558014e-01
18                                     8.7039699309759166e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1130185709449192e+00
1                                      6.2043733230653242e+00
2                                      5.7711441688477230e+00
3                                      6.1958360712193379e+00
4                                      6.1291695300402340e+00
5                                      6.1032041033818913e+00
6                                      8.4368654132615872e-01
7                                      8.4032547547219272e-01
8                                      8.4368910135610831e-01
9                                      8.5884495720094300e-01
10                                     8.4404630381303525e-01
11                                     5.9878916416954748e+00
12                                     7.2532345008507333e+00
13                                     6.8833031731420746e-01
14                                     6.8069456075331014e-01
15                                     8.0364526851560103e-01
16                                     1.1712923863564346e+00
17                                     2.8667573177846510e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1301857094491918e-01
1                                     -2.0437332306532419e-01
2                                      2.2885583115227703e-01
3                                     -1.9583607121933788e-01
4                                     -1.2916953004023402e-01
5                                     -1.0320410338189134e-01
6                                      1.5631345867384128e-01
7                                      1.5967452452780728e-01
8                                      1.5631089864389169e-01
9                                      1.4115504279905700e-01
10                                     1.5595369618696475e-01
11                                     1.2108358304525169e-02
12                                    -2.5323450085073329e-01
13                                     3.1166968268579254e-01
14                                     3.1930543924668986e-01
15                                     1.9635473148439897e-01
16                                    -1.7129238635643462e-01
17                                     3.3242682215349006e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8768981128525173e+00
1                                      3.9968835475871956e+00
2                                      3.5505840942526312e+00
3                                      3.9381305026461941e+00
4                                      3.9145414836185815e+00
5                                      3.8867167839487777e+00
6                                      9.6318601480986343e-01
7                                      9.6072364921186826e-01
8                                      9.6848321938400828e-01
9                                      9.7642813401468564e-01
10                                     9.6381392455588255e-01
11                                     3.9448659545711120e+00
12                                     3.3360818088146136e+00
13                                     9.1210471453688091e-01
14                                     9.0471984153545226e-01
15                                     9.7593594661392036e-01
16                                     9.9732860068705342e-01
17                                     1.9166394679412946e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8768981128525848e+00
1                                      3.9968835475871574e+00
2                                      3.5505840942525237e+00
3                                      3.9381305026461453e+00
4                                      3.9145414836185370e+00
5                                      3.8867167839488888e+00
6                                      9.6318601480986854e-01
7                                      9.6072364921185360e-01
8                                      9.6848321938396698e-01
9                                      9.7642813401471851e-01
10                                     9.6381392455586590e-01
11                                     3.9448659545713483e+00
12                                     3.3360818088146296e+00
13                                     9.1210471453688413e-01
14                                     9.0471984153545060e-01
15                                     9.7593594661400251e-01
16                                     9.9732860068703100e-01
17                                     1.9166394679413088e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 103
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671051194749700e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 103
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671051194749700e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8826811879424710e+01
   &eCorr [&Type "Double"]      -3.8552592635788194e+00
   &eXC [&Type "Double"]      -9.2682071143003526e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 103
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8046330000000001e-02
   &NPoints [&Type "Integer"] 1664
   &SurfaceArea [&Type "Double"]       6.2780928272899996e+02
$End
$SCF_Timings
   &GeometryIndex 103
   &TOTAL [&Type "Double"]       1.1426670000000000e+01
   &PREP [&Type "Double"]       3.4538959999999999e+00
   &FOCK [&Type "Double"]       9.8398489999999992e+00
   &DENS [&Type "Double"]       1.2798600000000171e-01
   &ETOT [&Type "Double"]       7.0822000000002383e-02
   &POP [&Type "Double"]       2.9545599999999972e-01
   &TRAFO [&Type "Double"]       4.0559000000000012e-02
   &DIIS [&Type "Double"]       5.5604999999999905e-02
   &SOSCF [&Type "Double"]       4.3854000000000060e-01
   &XC [&Type "Double"]       1.8979780000000019e+00
   &FOCKSTART [&Type "Double"]       2.9800000000002491e-02
   &SOLV [&Type "Double"]       1.0216530000000024e+00
   &SOLV_INIT [&Type "Double"]       9.2275699999999983e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2895100000000870e-01
   &INT_DENS [&Type "Double"]       1.2096999999999092e-01
   &INT_DENSIO [&Type "Double"]       4.0829992849999994e+03
   &INT_FUNC [&Type "Double"]       1.1026999999982579e-02
   &INT_POT [&Type "Double"]       1.2488699999999220e-01
   &INT_POTIO [&Type "Double"]       6.5340000000073672e-03
   &INT_SUM [&Type "Double"]       9.6000000000007191e-04
   &SPLITRIJ [&Type "Double"]       6.0359800000000075e-01
   &COSX [&Type "Double"]       6.4802490000000033e+00
$End
$VdW_Correction
   &GeometryIndex 103
   &vdW [&Type "Double"]      -3.5443884001640558e-02
$End
$Single_Point_Data
   &GeometryIndex 103
   &FinalEnergy [&Type "Double"]      -1.9671405633589716e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 103
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0710232676144377e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.1633332351327383e-05
1                                     -2.5240316330507252e-06
2                                     -2.4708656733730191e-05
3                                     -6.3856716706740336e-05
4                                      1.4104537494511016e-05
5                                     -1.1160412561042417e-04
6                                      3.9089785139634781e-04
7                                      8.4309877979675665e-05
8                                     -2.7723165938434776e-04
9                                     -5.1377944264016716e-05
10                                    -1.3406835844656084e-04
11                                     1.0082735899586044e-04
12                                     1.2561352695129231e-04
13                                     3.4700716765901382e-05
14                                     5.3574616821181994e-05
15                                    -1.2101512522297536e-05
16                                     4.2808249909514253e-05
17                                    -4.5077158418166676e-05
18                                     1.3748088587573750e-05
19                                    -2.7160414039959298e-05
20                                    -1.9790004836777489e-05
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0                                     -1.9671051353604246e+03
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$SCF_Timings
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              H      3.889901770982    7.825921670153    5.502781106831
              H      0.474433516525    7.923802580111    2.788635288661
              H      2.426171325995    4.294436350153   -0.767390781533
              Cu     3.626829731496    4.702764166577    1.737593336395
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$SCF_Energy
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                                                         0

0                                     -1.9671051552593540e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$DFT_Energy
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$End
$Single_Point_Data
   &GeometryIndex 106
   &FinalEnergy [&Type "Double"]      -1.9671406390867596e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 106
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0090945107171611e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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10                                     8.6513009562087697e-05
11                                    -4.0462111457618423e-05
12                                    -7.1354186758616908e-05
13                                    -4.6277745132770757e-06
14                                    -1.6310651428165491e-05
15                                     8.5652891635704586e-06
16                                    -3.9716280866637806e-05
17                                     2.9788785110535103e-05
18                                     4.9251499775742756e-06
19                                    -2.4385432332195771e-05
20                                    -1.8681972861276747e-05
21                                     7.2194014302301890e-06
22                                    -1.0047835595258737e-05
23                                     1.2783641005142889e-07
24                                     9.9286090349176895e-06
25                                    -1.4023233252508126e-05
26                                    -2.4050544442933000e-05
27                                    -5.3873546494652799e-06
28                                     2.3348390891652292e-05
29                                     2.4873412979492960e-05
30                                    -4.5749759534345505e-06
31                                     1.2262019838179031e-05
32                                     1.9634638818477861e-05
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34                                    -2.5807020723171491e-03
35                                    -6.2355135598361920e-03
36                                    -5.5967959783569706e-05
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41                                    -1.9968093566186140e-05
42                                    -8.7026062537767584e-05
43                                     3.7568975936494328e-05
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45                                    -2.6610078190306136e-06
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48                                    -1.8723496017652623e-03
49                                     2.4713976684501058e-03
50                                     6.2589114944066960e-03
51                                    -3.9477407986855889e-04
52                                     1.6907311552916403e-04
53                                     5.6044339909412893e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 107
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.567290784583    3.405116289884    2.965162991585
              C     -3.472328983114    4.951512441381    2.718493716199
              C     -1.277994946177    4.460045629938    4.124165122317
              C     -1.214636305510    2.380838386349    5.769428721638
              C     -3.317129447318    0.846217256166    6.008540295954
              C     -5.492491232512    1.351127068469    4.608054817282
              H     -7.256290544574    3.794775232988    1.881824353361
              H     -7.128007098448    0.138498600258    4.800489778699
              H     -3.509543591037    6.546203788241    1.437376753423
              H      0.461025950683    1.941767423553    6.856728397669
              H     -3.268129354090   -0.751119454144    7.283135796422
              C      0.825424675860    6.175174409095    3.793838516659
              N      2.942295539565    6.179994433366    5.279177156398
              H      3.094434082757    4.961339803231    6.747204784306
              H      3.889176792588    7.829548424496    5.503858506948
              H      0.473006019956    7.920756584443    2.784513083171
              H      2.421230673760    4.288168543701   -0.766937113864
              Cu     3.629142513754    4.698857736598    1.739932960155
$End
$SCF_Energy
   &GeometryIndex 107
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671051563794015e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 107
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671051563794015e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825913428785753e+01
   &eCorr [&Type "Double"]      -3.8551052237341761e+00
   &eXC [&Type "Double"]      -9.2681018652519924e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 107
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8090061000000006e-02
   &NPoints [&Type "Integer"] 1662
   &SurfaceArea [&Type "Double"]       6.2792953578200002e+02
$End
$SCF_Timings
   &GeometryIndex 107
   &TOTAL [&Type "Double"]       1.2183726000000000e+01
   &PREP [&Type "Double"]       1.3387910000000001e+00
   &FOCK [&Type "Double"]       8.3140389999999993e+00
   &DENS [&Type "Double"]       8.1175999999999249e-02
   &ETOT [&Type "Double"]       1.4577500000000221e-01
   &TRAFO [&Type "Double"]       3.8880000000000692e-02
   &DIIS [&Type "Double"]       5.0449999999999662e-02
   &SOSCF [&Type "Double"]       2.6344800000000079e-01
   &XC [&Type "Double"]       2.1026220000000011e+00
   &FOCKSTART [&Type "Double"]       2.8391999999999529e-02
   &SOLV [&Type "Double"]       5.4218800000000034e-01
   &SOLV_INIT [&Type "Double"]       9.6443999999999974e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.4334999999991815e-02
   &INT_DENS [&Type "Double"]       6.3761000000010615e-02
   &INT_DENSIO [&Type "Double"]       1.9825076029999998e+03
   &INT_FUNC [&Type "Double"]       5.9339999999981075e-03
   &INT_POT [&Type "Double"]       5.7477000000010658e-02
   &INT_POTIO [&Type "Double"]       3.1630000000082426e-03
   &INT_SUM [&Type "Double"]       2.5963000000000003e-01
   &SPLITRIJ [&Type "Double"]       4.2847699999999844e-01
   &COSX [&Type "Double"]       6.2288540000000001e+00
$End
$VdW_Correction
   &GeometryIndex 107
   &vdW [&Type "Double"]      -3.5427987153690638e-02
$End
$Single_Point_Data
   &GeometryIndex 107
   &FinalEnergy [&Type "Double"]      -1.9671405843665552e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 107
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.8375857164034620e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.2221388838899695e-05
1                                     -9.6672247670219273e-06
2                                     -1.7648611357634890e-05
3                                      2.7034807600478570e-05
4                                     -9.8825098060892688e-06
5                                      2.7365850750181328e-06
6                                     -1.5829557688213638e-04
7                                      1.6575628119998576e-05
8                                      5.2061032298419088e-05
9                                      3.1521749247381435e-05
10                                     7.2221946221630155e-05
11                                    -1.5299018605063105e-05
12                                    -1.4343369642305230e-05
13                                     5.8205835325004997e-06
14                                     9.2740471705829572e-06
15                                     6.6039526149672058e-06
16                                    -1.7319375902290999e-05
17                                     6.0223045827229255e-06
18                                     9.1036674079986559e-06
19                                    -2.3090244353491303e-05
20                                    -2.2407665418426066e-05
21                                     3.5554696902759600e-06
22                                    -6.9561382951519068e-06
23                                     1.0746209498106439e-06
24                                     2.2080287327894393e-06
25                                    -2.6277335937257293e-05
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35                                    -6.2846284090151095e-03
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37                                    -5.0720549758696116e-05
38                                    -5.7578993877728974e-05
39                                    -3.9931494975996762e-05
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41                                     4.2987787161892607e-05
42                                    -2.6510335097595467e-05
43                                     5.0093003506439438e-05
44                                     3.8439653500956449e-05
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48                                    -2.0575178289066265e-03
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50                                     5.9042797048721530e-03
51                                    -1.6446469930621365e-04
52                                     1.6383638488828641e-04
53                                     2.8752523982947232e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 108
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.566985650253    3.405230220934    2.964906396093
              C     -3.472136633174    4.951863604835    2.718638627194
              C     -1.277846156178    4.460340096515    4.124507031004
              C     -1.214514907911    2.380841173149    5.769581941965
              C     -3.316860000494    0.846019617851    6.008185952101
              C     -5.492118265216    1.351018031340    4.607489815568
              H     -7.255918111361    3.794855813163    1.881461300549
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              H      0.461116394988    1.941893681148    6.856985837438
              H     -3.267936537957   -0.751508820288    7.282540036928
              C      0.825154136983    6.175644352487    3.794721677727
              N      2.942257121494    6.180561804961    5.279644924722
              H      3.094847345673    4.962426149519    6.747984144311
              H      3.890013523898    7.829685250339    5.503214086751
              H      0.473284345457    7.920395964724    2.783889916269
              H      2.418296410261    4.287023945117   -0.766316915935
              Cu     3.628180815701    4.697540233551    1.740216166607
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 108
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1323032746634354e-01
1                                     -2.0347177153221452e-01
2                                      2.2545172570454231e-01
3                                     -1.9544684480728769e-01
4                                     -1.2981225957484543e-01
5                                     -1.0307278894530558e-01
6                                      1.5625165148039000e-01
7                                      1.5964028365703919e-01
8                                      1.5632224669039951e-01
9                                      1.4142072428624985e-01
10                                     1.5589909174031846e-01
11                                     1.5903371961657697e-02
12                                    -2.5526634198027942e-01
13                                     3.1138088325689217e-01
14                                     3.1918089940010042e-01
15                                     1.9553719271974457e-01
16                                    -1.7394913615052410e-01
17                                     3.3726139955951595e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 108
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1458856132397877e-01
1                                     -5.9993840484594330e-02
2                                     -1.3964889038507522e-01
3                                     -7.0966535704109823e-02
4                                     -1.1383471875912932e-01
5                                     -9.1096655101391200e-02
6                                      1.5762541200269586e-01
7                                      1.5772153863648053e-01
8                                      1.6374076851820685e-01
9                                      1.5833842693054201e-01
10                                     1.5742449939912950e-01
11                                    -1.5177275790549150e-01
12                                     1.3580521675894186e-01
13                                     2.1422777019706463e-01
14                                     2.2412993032912831e-01
15                                     1.8806617846812590e-01
16                                    -1.5773542706677746e-01
17                                     3.4255764549023127e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 108
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4375244309861257e+00
1                                      1.3725633924397416e+00
2                                      9.6950106835964389e-01
3                                      1.3002703707526952e+00
4                                      9.6609456275495498e-01
5                                      1.2574857879319288e+00
6                                      1.0743609182212779e+00
7                                      1.4632019784119032e+00
8                                      9.6610069835846490e-01
9                                      1.3628901991040565e+00
10                                     9.6555952735422024e-01
11                                     9.6157834509758422e-01
12                                     1.1597749255474035e+00
13                                     9.3590577386708884e-01
14                                     6.0606333197044604e-01
15                                     8.8014125372034857e-01
16                                     8.7915612380717878e-01
17                                     3.0590439255444163e-01
18                                     8.6766720870266822e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132303274663409e+00
1                                      6.2034717715322127e+00
2                                      5.7745482742954515e+00
3                                      6.1954468448072966e+00
4                                      6.1298122595748454e+00
5                                      6.1030727889453100e+00
6                                      8.4374834851961078e-01
7                                      8.4035971634296103e-01
8                                      8.4367775330960038e-01
9                                      8.5857927571375026e-01
10                                     8.4410090825968087e-01
11                                     5.9840966280383405e+00
12                                     7.2552663419802839e+00
13                                     6.8861911674310772e-01
14                                     6.8081910059989958e-01
15                                     8.0446280728025554e-01
16                                     1.1739491361505243e+00
17                                     2.8662738600440473e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1323032746634087e-01
1                                     -2.0347177153221274e-01
2                                      2.2545172570454852e-01
3                                     -1.9544684480729657e-01
4                                     -1.2981225957484543e-01
5                                     -1.0307278894531002e-01
6                                      1.5625165148038922e-01
7                                      1.5964028365703897e-01
8                                      1.5632224669039962e-01
9                                      1.4142072428624974e-01
10                                     1.5589909174031913e-01
11                                     1.5903371961659474e-02
12                                    -2.5526634198028386e-01
13                                     3.1138088325689228e-01
14                                     3.1918089940010042e-01
15                                     1.9553719271974446e-01
16                                    -1.7394913615052432e-01
17                                     3.3726139955952661e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8771047281080904e+00
1                                      3.9954251925194457e+00
2                                      3.5540240982991680e+00
3                                      3.9371766422026564e+00
4                                      3.9150633068285590e+00
5                                      3.8865143331224399e+00
6                                      9.6320045232661178e-01
7                                      9.6073353312011112e-01
8                                      9.6837671156959915e-01
9                                      9.7623234043102070e-01
10                                     9.6385447164102078e-01
11                                     3.9430375231375105e+00
12                                     3.3353599720111049e+00
13                                     9.1243035641476000e-01
14                                     9.0488453349546383e-01
15                                     9.7625603410644501e-01
16                                     9.9618199349511904e-01
17                                     1.9103679168055692e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8771047281083142e+00
1                                      3.9954251925196989e+00
2                                      3.5540240982992017e+00
3                                      3.9371766422026395e+00
4                                      3.9150633068283538e+00
5                                      3.8865143331222747e+00
6                                      9.6320045232666351e-01
7                                      9.6073353312006904e-01
8                                      9.6837671156968330e-01
9                                      9.7623234043103768e-01
10                                     9.6385447164099092e-01
11                                     3.9430375231373720e+00
12                                     3.3353599720109184e+00
13                                     9.1243035641475378e-01
14                                     9.0488453349544640e-01
15                                     9.7625603410641459e-01
16                                     9.9618199349512260e-01
17                                     1.9103679168056260e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 108
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671051553774107e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 108
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671051553774107e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8825920447288269e+01
   &eCorr [&Type "Double"]      -3.8550993943375698e+00
   &eXC [&Type "Double"]      -9.2681019841625840e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 108
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8094090999999994e-02
   &NPoints [&Type "Integer"] 1663
   &SurfaceArea [&Type "Double"]       6.2794518001999995e+02
$End
$SCF_Timings
   &GeometryIndex 108
   &TOTAL [&Type "Double"]       7.9039700000000011e+00
   &PREP [&Type "Double"]       3.0576750000000001e+00
   &FOCK [&Type "Double"]       6.5361809999999991e+00
   &DENS [&Type "Double"]       7.3487999999997555e-02
   &ETOT [&Type "Double"]       5.8122999999999259e-02
   &POP [&Type "Double"]       3.0201399999999978e-01
   &TRAFO [&Type "Double"]       3.9661000000000612e-02
   &DIIS [&Type "Double"]       8.0517000000000394e-02
   &SOSCF [&Type "Double"]       2.6485000000000092e-01
   &XC [&Type "Double"]       1.4159490000000008e+00
   &FOCKSTART [&Type "Double"]       3.3741000000000021e-02
   &SOLV [&Type "Double"]       5.7931899999999992e-01
   &SOLV_INIT [&Type "Double"]       3.3141899999999991e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.7834000000005510e-02
   &INT_DENS [&Type "Double"]       7.5469999999991266e-02
   &INT_DENSIO [&Type "Double"]       2.1416909940000000e+03
   &INT_FUNC [&Type "Double"]       6.8540000000032464e-03
   &INT_POT [&Type "Double"]       7.0464999999991562e-02
   &INT_POTIO [&Type "Double"]       3.0379999999956553e-03
   &INT_SUM [&Type "Double"]       1.0369999999992885e-03
   &SPLITRIJ [&Type "Double"]       5.1499900000000176e-01
   &COSX [&Type "Double"]       4.4167009999999980e+00
$End
$VdW_Correction
   &GeometryIndex 108
   &vdW [&Type "Double"]      -3.5430091983268505e-02
$End
$Single_Point_Data
   &GeometryIndex 108
   &FinalEnergy [&Type "Double"]      -1.9671405854693940e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 108
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.8001737874801385e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7158529408294640e+01
1                                      3.0622492724783235e+00
2                                     -5.5424276051485144e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5594925089659487e+01
1                                     -1.8023773233179883e+00
2                                      7.4940519149364659e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.5636043186351536e+00
1                                      1.2598719491603352e+00
2                                      1.9516243097879515e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 109
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.564482584791    3.404004947161    2.961635041748
              C     -3.469178821455    4.949970528463    2.715041457416
              C     -1.275632731446    4.459118174522    4.122306689588
              C     -1.213540276284    2.381013814808    5.769192389773
              C     -3.316333629934    0.846854729282    6.008108032518
              C     -5.490826952057    1.351149985970    4.605970770470
              H     -7.252831752613    3.793102129874    1.877090652071
              H     -7.126617345673    0.138874593635    4.798306994237
              H     -3.505494309753    6.543826985972    1.432838803571
              H      0.461479468940    1.942627173729    6.857765059144
              H     -3.268359350258   -0.749604368074    7.283839081287
              C      0.827859371849    6.173746088115    3.792139705943
              N      2.945811174922    6.179696241772    5.279999740351
              H      3.098580824080    4.962994699413    6.749510055665
              H      3.894290250780    7.828557984725    5.502435746151
              H      0.477156091756    7.917841078783    2.779768517515
              H      2.386562296711    4.299285536548   -0.743743038138
              Cu     3.623452236788    4.695762273316    1.742782939015
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 109
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1325455044814081e-01
1                                     -2.0398952357471689e-01
2                                      2.2870242206933167e-01
3                                     -1.9607182511476928e-01
4                                     -1.2986764400479167e-01
5                                     -1.0350990009129113e-01
6                                      1.5612143028795678e-01
7                                      1.5947089927497493e-01
8                                      1.5613171435487216e-01
9                                      1.4129852647738872e-01
10                                     1.5573230572235874e-01
11                                     1.3202460846337694e-02
12                                    -2.5727414289455997e-01
13                                     3.1116817036457156e-01
14                                     3.1885884163205958e-01
15                                     1.9480758524502451e-01
16                                    -1.7437892241194786e-01
17                                     3.4285215226502075e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 109
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1479149997300997e-01
1                                     -6.0312814942136583e-02
2                                     -1.3975968391254856e-01
3                                     -7.1273221754106331e-02
4                                     -1.1407381144081885e-01
5                                     -9.1576331913093334e-02
6                                      1.5756382881835052e-01
7                                      1.5763841948107726e-01
8                                      1.6366881586383597e-01
9                                      1.5828416373684873e-01
10                                     1.5735856219685629e-01
11                                    -1.5283886136220826e-01
12                                     1.3431407347716195e-01
13                                     2.1398078034468904e-01
14                                     2.2384138291802136e-01
15                                     1.8796914251338437e-01
16                                    -1.5616762968803277e-01
17                                     3.4617468563541820e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 109
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4375800490248862e+00
1                                      1.3725460381970132e+00
2                                      9.6955172759410502e-01
3                                      1.3006684191406137e+00
4                                      9.6618929214617655e-01
5                                      1.2582512796827139e+00
6                                      1.0708765790797976e+00
7                                      1.4627343433251294e+00
8                                      9.6616973681311602e-01
9                                      1.3632566549213778e+00
10                                     9.6567909405871832e-01
11                                     9.6165391733343863e-01
12                                     1.1578154197186390e+00
13                                     9.3666658882460518e-01
14                                     6.1110437267766082e-01
15                                     8.8032012521230618e-01
16                                     8.7941367986832386e-01
17                                     3.0574086631863184e-01
18                                     8.6598019536654336e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132545504481364e+00
1                                      6.2039895235747169e+00
2                                      5.7712975779306666e+00
3                                      6.1960718251147640e+00
4                                      6.1298676440047934e+00
5                                      6.1035099000912929e+00
6                                      8.4387856971204278e-01
7                                      8.4052910072502474e-01
8                                      8.4386828564512795e-01
9                                      8.5870147352261195e-01
10                                     8.4426769427764115e-01
11                                     5.9867975391536605e+00
12                                     7.2572741428945564e+00
13                                     6.8883182963542833e-01
14                                     6.8114115836794042e-01
15                                     8.0519241475497561e-01
16                                     1.1743789224119479e+00
17                                     2.8657147847734969e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1325455044813637e-01
1                                     -2.0398952357471689e-01
2                                      2.2870242206933344e-01
3                                     -1.9607182511476395e-01
4                                     -1.2986764400479345e-01
5                                     -1.0350990009129291e-01
6                                      1.5612143028795722e-01
7                                      1.5947089927497526e-01
8                                      1.5613171435487205e-01
9                                      1.4129852647738805e-01
10                                     1.5573230572235885e-01
11                                     1.3202460846339470e-02
12                                    -2.5727414289455641e-01
13                                     3.1116817036457167e-01
14                                     3.1885884163205958e-01
15                                     1.9480758524502439e-01
16                                    -1.7437892241194786e-01
17                                     3.4285215226503141e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8770595918670887e+00
1                                      3.9961748677551867e+00
2                                      3.5471481212284282e+00
3                                      3.9379488576940211e+00
4                                      3.9148682260970382e+00
5                                      3.8865548485959369e+00
6                                      9.6321974049004733e-01
7                                      9.6076759910682419e-01
8                                      9.6843960277119367e-01
9                                      9.7625231677995461e-01
10                                     9.6388882613193139e-01
11                                     3.9454429127244355e+00
12                                     3.3334287525574204e+00
13                                     9.1263138572194835e-01
14                                     9.0516493536925657e-01
15                                     9.7716197011587735e-01
16                                     9.9677251944082190e-01
17                                     1.9121481733505448e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8770595918672646e+00
1                                      3.9961748677555127e+00
2                                      3.5471481212284557e+00
3                                      3.9379488576938932e+00
4                                      3.9148682260970382e+00
5                                      3.8865548485959858e+00
6                                      9.6321974049006309e-01
7                                      9.6076759910680098e-01
8                                      9.6843960277124252e-01
9                                      9.7625231677994617e-01
10                                     9.6388882613191851e-01
11                                     3.9454429127245252e+00
12                                     3.3334287525575181e+00
13                                     9.1263138572195412e-01
14                                     9.0516493536926945e-01
15                                     9.7716197011584427e-01
16                                     9.9677251944083589e-01
17                                     1.9121481733505235e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 109
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671048492058596e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 109
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671048492058596e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8826670904582215e+01
   &eCorr [&Type "Double"]      -3.8552548957863122e+00
   &eXC [&Type "Double"]      -9.2681925800368532e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 109
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8013767000000002e-02
   &NPoints [&Type "Integer"] 1661
   &SurfaceArea [&Type "Double"]       6.2725134016799996e+02
$End
$SCF_Timings
   &GeometryIndex 109
   &TOTAL [&Type "Double"]       2.4500739000000003e+01
   &PREP [&Type "Double"]       1.1273510000000000e+00
   &FOCK [&Type "Double"]       2.0121320000000001e+01
   &DENS [&Type "Double"]       1.0295400000000043e-01
   &ETOT [&Type "Double"]       1.4198239999999989e+00
   &POP [&Type "Double"]       3.0734999999999957e-01
   &TRAFO [&Type "Double"]       4.0684000000002385e-02
   &DIIS [&Type "Double"]       5.2310999999999996e-02
   &SOSCF [&Type "Double"]       1.1098729999999968e+00
   &XC [&Type "Double"]       5.1619639999999976e+00
   &FOCKSTART [&Type "Double"]       3.9465000000004524e-02
   &SOLV [&Type "Double"]       5.8174519999999985e+00
   &SOLV_INIT [&Type "Double"]       9.5517000000000074e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       1.0787299999999211e-01
   &INT_DENS [&Type "Double"]       1.0412500000001179e-01
   &INT_DENSIO [&Type "Double"]       4.4239343529999987e+03
   &INT_FUNC [&Type "Double"]       9.2509999999892401e-03
   &INT_POT [&Type "Double"]       1.0903099999999633e-01
   &INT_POTIO [&Type "Double"]       4.0810000000268687e-03
   &INT_SUM [&Type "Double"]       1.5712100000000451e-01
   &SPLITRIJ [&Type "Double"]       5.6388900000000031e-01
   &COSX [&Type "Double"]       6.4048379999999998e+00
$End
$VdW_Correction
   &GeometryIndex 109
   &vdW [&Type "Double"]      -3.5455733602169318e-02
$End
$Single_Point_Data
   &GeometryIndex 109
   &FinalEnergy [&Type "Double"]      -1.9671403049394619e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 109
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0582598291518804e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.9812628010884039e-05
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   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       5.6632000000008009e-02
   &INT_DENS [&Type "Double"]       6.0142999999994728e-02
   &INT_DENSIO [&Type "Double"]       1.5284473780000001e+03
   &INT_FUNC [&Type "Double"]       5.0879999999962067e-03
   &INT_POT [&Type "Double"]       5.9550999999986587e-02
   &INT_POTIO [&Type "Double"]       3.1350000000127665e-03
   &INT_SUM [&Type "Double"]       9.1472000000001774e-02
   &SPLITRIJ [&Type "Double"]       3.8169999999999904e-01
   &COSX [&Type "Double"]       4.2010530000000008e+00
$End
$VdW_Correction
   &GeometryIndex 112
   &vdW [&Type "Double"]      -3.5447123635606335e-02
$End
$Single_Point_Data
   &GeometryIndex 112
   &FinalEnergy [&Type "Double"]      -1.9671403194816128e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 112
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0366653023191244e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.1387088133817617e-05
1                                     -1.1762985515822929e-05
2                                     -8.2552702356818760e-06
3                                      1.1134120373161517e-05
4                                     -4.6838180762333556e-05
5                                      1.5627334767357882e-05
6                                     -9.1655582552776989e-05
7                                     -6.0630503657169180e-05
8                                      1.0761883273778752e-04
9                                     -5.9025844415609686e-06
10                                     4.2007498751995751e-05
11                                    -2.3271107604717726e-05
12                                    -4.5796188556507667e-05
13                                     1.5971487718768082e-06
14                                    -1.2617490161358040e-05
15                                     7.3390601850986366e-06
16                                    -2.3155907797916961e-05
17                                     2.2647321134423709e-05
18                                     3.7348833249403485e-06
19                                    -2.4643959166874060e-05
20                                    -1.7957701976104880e-05
21                                     7.1376579429448597e-06
22                                    -9.5122855913716098e-06
23                                     5.8739975832664709e-07
24                                     8.4912888742479922e-06
25                                    -1.6316629829916382e-05
26                                    -2.0207084480238538e-05
27                                     7.1735352276943527e-07
28                                     3.8013046176905768e-05
29                                     1.7695349079035398e-05
30                                    -8.2985847414686964e-06
31                                     1.2057174977779983e-05
32                                     1.8746110501447605e-05
33                                     2.5958021272050793e-03
34                                    -2.6373237437136501e-03
35                                    -6.4003078940259323e-03
36                                    -9.6190625949523184e-05
37                                    -8.9245153631119277e-05
38                                    -3.2524486331167148e-04
39                                    -6.1826617717372872e-05
40                                     2.3821033000872652e-05
41                                    -3.2076114902722613e-06
42                                    -6.4558141570003863e-05
43                                     4.0432511319057673e-05
44                                    -3.3137099137768258e-06
45                                     3.8810765008544511e-05
46                                     3.6752899800520907e-05
47                                     5.8123659596119245e-05
48                                    -1.9845472882517143e-03
49                                     2.5765463871274784e-03
50                                     6.4739544803000051e-03
51                                    -3.3577875499679263e-04
52                                     1.4820175719603643e-04
53                                     9.9382078466214610e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 113
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.565554901000    3.404793065251    2.964233929954
              C     -3.469356821813    4.949272387485    2.714931183581
              C     -1.274838326788    4.457621591975    4.119708060859
              C     -1.212367137168    2.380106844102    5.766635425221
              C     -3.315974745954    0.846944789546    6.008292320984
              C     -5.491669234508    1.352068150627    4.608765224539
              H     -7.254826904133    3.794980572943    1.881468538119
              H     -7.127947853851    0.140763888888    4.803009982899
              H     -3.506006967031    6.542651200691    1.432090716119
              H      0.463805632762    1.940659609451    6.853084739401
              H     -3.267281541379   -0.749417970467    7.284146661624
              C      0.831031754791    6.171438579254    3.787453110866
              N      2.941883295973    6.179668078788    5.281871247963
              H      3.087919662222    4.963816688852    6.752552230850
              H      3.887489828554    7.829649544037    5.506993083413
              H      0.480108475287    7.917007591153    2.777913687583
              H      2.392275625055    4.303673079007   -0.750316996954
              Cu     3.633204120541    4.693124906428    1.742155491300
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 113
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1320016737513949e-01
1                                     -2.0386005246158856e-01
2                                      2.2645689470687991e-01
3                                     -1.9574634337755725e-01
4                                     -1.3025790554167926e-01
5                                     -1.0356756991319482e-01
6                                      1.5608938007413475e-01
7                                      1.5943931957275748e-01
8                                      1.5610665494316101e-01
9                                      1.4126649330077978e-01
10                                     1.5569561050844438e-01
11                                     1.6239051917160907e-02
12                                    -2.5800265862676497e-01
13                                     3.1098610775793634e-01
14                                     3.1881370156444033e-01
15                                     1.9458148217928417e-01
16                                    -1.7590527567295111e-01
17                                     3.4486527644361686e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 113
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1479508763629909e-01
1                                     -6.0538515534657833e-02
2                                     -1.3964289993866075e-01
3                                     -7.1493235483558237e-02
4                                     -1.1409536597757253e-01
5                                     -9.1720430939397524e-02
6                                      1.5754486950580293e-01
7                                      1.5762558099503998e-01
8                                      1.6364346266213703e-01
9                                      1.5824928916940584e-01
10                                     1.5734188438194141e-01
11                                    -1.5317335042304148e-01
12                                     1.3473228525469327e-01
13                                     2.1391700056163176e-01
14                                     2.2384509659890628e-01
15                                     1.8784450800367936e-01
16                                    -1.5576727523202627e-01
17                                     3.4648218403171782e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 113
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4374023300770766e+00
1                                      1.3725808665238710e+00
2                                      9.6955151796281114e-01
3                                      1.3012758573177960e+00
4                                      9.6624841594958311e-01
5                                      1.2585540823425649e+00
6                                      1.0707611365267460e+00
7                                      1.4623452774443357e+00
8                                      9.6620194546891069e-01
9                                      1.3635730981317704e+00
10                                     9.6569261443126908e-01
11                                     9.6165492179993373e-01
12                                     1.1581377414125298e+00
13                                     9.3721350463592734e-01
14                                     6.0805610377822572e-01
15                                     8.8039563079810190e-01
16                                     8.7945009918556949e-01
17                                     3.0543794689160136e-01
18                                     8.6485432285791086e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132001673751359e+00
1                                      6.2038600524615823e+00
2                                      5.7735431052931236e+00
3                                      6.1957463433775537e+00
4                                      6.1302579055416793e+00
5                                      6.1035675699131948e+00
6                                      8.4391061992586547e-01
7                                      8.4056068042724263e-01
8                                      8.4389334505683877e-01
9                                      8.5873350669922044e-01
10                                     8.4430438949155606e-01
11                                     5.9837609480828391e+00
12                                     7.2580026586267641e+00
13                                     6.8901389224206322e-01
14                                     6.8118629843555933e-01
15                                     8.0541851782071583e-01
16                                     1.1759052756729513e+00
17                                     2.8655134723556358e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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4                                      6.0000000000000000e+00
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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1320016737513594e-01
1                                     -2.0386005246158234e-01
2                                      2.2645689470687635e-01
3                                     -1.9574634337755370e-01
4                                     -1.3025790554167926e-01
5                                     -1.0356756991319482e-01
6                                      1.5608938007413453e-01
7                                      1.5943931957275737e-01
8                                      1.5610665494316123e-01
9                                      1.4126649330077956e-01
10                                     1.5569561050844394e-01
11                                     1.6239051917160907e-02
12                                    -2.5800265862676408e-01
13                                     3.1098610775793678e-01
14                                     3.1881370156444067e-01
15                                     1.9458148217928417e-01
16                                    -1.7590527567295133e-01
17                                     3.4486527644364173e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8769427546560689e+00
1                                      3.9957424799891150e+00
2                                      3.5500350744467308e+00
3                                      3.9371734180619296e+00
4                                      3.9150561378298256e+00
5                                      3.8866039362564395e+00
6                                      9.6321775733567794e-01
7                                      9.6078361689793346e-01
8                                      9.6839263275508136e-01
9                                      9.7621104051480356e-01
10                                     9.6390626586024886e-01
11                                     3.9428981629756734e+00
12                                     3.3336062545574787e+00
13                                     9.1284304365587410e-01
14                                     9.0524153990711220e-01
15                                     9.7693729185336053e-01
16                                     9.9624160650953186e-01
17                                     1.9077278860744045e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8769427546562438e+00
1                                      3.9957424799894854e+00
2                                      3.5500350744469502e+00
3                                      3.9371734180617786e+00
4                                      3.9150561378296622e+00
5                                      3.8866039362564848e+00
6                                      9.6321775733573511e-01
7                                      9.6078361689798109e-01
8                                      9.6839263275514709e-01
9                                      9.7621104051477481e-01
10                                     9.6390626586020334e-01
11                                     3.9428981629757338e+00
12                                     3.3336062545574663e+00
13                                     9.1284304365588587e-01
14                                     9.0524153990710654e-01
15                                     9.7693729185335465e-01
16                                     9.9624160650948479e-01
17                                     1.9077278860743405e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 113
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671048024394331e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 113
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671048024394331e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8826757939597229e+01
   &eCorr [&Type "Double"]      -3.8551886821798158e+00
   &eXC [&Type "Double"]      -9.2681946621777044e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 113
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8060145000000001e-02
   &NPoints [&Type "Integer"] 1661
   &SurfaceArea [&Type "Double"]       6.2728625219300000e+02
$End
$SCF_Timings
   &GeometryIndex 113
   &TOTAL [&Type "Double"]       1.4710774000000001e+01
   &PREP [&Type "Double"]       1.5402690000000001e+00
   &FOCK [&Type "Double"]       1.1018080000000001e+01
   &DENS [&Type "Double"]       3.6892000000001701e-02
   &ETOT [&Type "Double"]       4.1164299999999621e-01
   &POP [&Type "Double"]       3.1522000000000006e-01
   &TRAFO [&Type "Double"]       4.6324999999999505e-02
   &DIIS [&Type "Double"]       5.2116999999999969e-02
   &SOSCF [&Type "Double"]       1.2803200000000059e-01
   &XC [&Type "Double"]       4.5637080000000019e+00
   &FOCKSTART [&Type "Double"]       1.8700000000001493e-02
   &SOLV [&Type "Double"]       2.6091039999999985e+00
   &SOLV_INIT [&Type "Double"]       1.3030699999999995e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       6.6426000000011864e-02
   &INT_DENS [&Type "Double"]       6.7099999999995052e-02
   &INT_DENSIO [&Type "Double"]       1.5806760970000000e+03
   &INT_FUNC [&Type "Double"]       5.4080000000253925e-03
   &INT_POT [&Type "Double"]       8.1606000000010503e-02
   &INT_POTIO [&Type "Double"]       1.9439999999839586e-03
   &INT_SUM [&Type "Double"]       1.5753600000000034e-01
   &SPLITRIJ [&Type "Double"]       2.5365600000000077e-01
   &COSX [&Type "Double"]       5.8730760000000011e+00
$End
$VdW_Correction
   &GeometryIndex 113
   &vdW [&Type "Double"]      -3.5446174836848879e-02
$End
$Single_Point_Data
   &GeometryIndex 113
   &FinalEnergy [&Type "Double"]      -1.9671402486142699e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 113
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7967929641755567e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7216917004609332e+01
1                                      3.0329594628971175e+00
2                                     -5.5689113165129340e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5624227656918729e+01
1                                     -1.7794182722612728e+00
2                                      7.4960921615801652e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.5926893476906034e+00
1                                      1.2535411906358447e+00
2                                      1.9271808450672312e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 114
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.563093229460    3.403574542888    2.960990347472
              C     -3.466439828955    4.947380985066    2.711347371036
              C     -1.272652240145    4.456394081923    4.117498738626
              C     -1.211406230333    2.380270573474    5.766227816708
              C     -3.315462864599    0.847776106958    6.008211343008
              C     -5.490406332749    1.352204284434    4.607266133109
              H     -7.251792306777    3.793239357609    1.877142749078
              H     -7.127042984920    0.141427551475    4.801784548256
              H     -3.502163084720    6.539708628066    1.427174794858
              H      0.464165845115    1.941377686106    6.853828104154
              H     -3.267708562627   -0.747519706080    7.285436492633
              C      0.833710424176    6.169528778354    3.784846484122
              N      2.945434752425    6.178797078088    5.282177160620
              H      3.091668163060    4.964381071394    6.754025247102
              H      3.891757530225    7.828524214853    5.506154509693
              H      0.483940931138    7.914443706443    2.773775036507
              H      2.360863117247    4.315980180013   -0.727551327690
              Cu     3.628520863458    4.691333476950    1.744653089029
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 114
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1315999834366686e-01
1                                     -2.0436372625412957e-01
2                                      2.2964916542381797e-01
3                                     -1.9650960887236568e-01
4                                     -1.3018217492443096e-01
5                                     -1.0399449229981705e-01
6                                      1.5594484532998765e-01
7                                      1.5925428490956661e-01
8                                      1.5591194394796581e-01
9                                      1.4111997350052929e-01
10                                     1.5554409293380900e-01
11                                     1.3569489728324946e-02
12                                    -2.6000737494112336e-01
13                                     3.1079498576882469e-01
14                                     3.1852418807357341e-01
15                                     1.9388146178133980e-01
16                                    -1.7610465726031865e-01
17                                     3.5012760149799504e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 114
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1495620275200924e-01
1                                     -6.0866916150525974e-02
2                                     -1.3982482925638795e-01
3                                     -7.1821296681444657e-02
4                                     -1.1429567122383855e-01
5                                     -9.2135205456610691e-02
6                                      1.5747929942905614e-01
7                                      1.5753839984330809e-01
8                                      1.6357298890828609e-01
9                                      1.5819596259923641e-01
10                                     1.5727303167856888e-01
11                                    -1.5421745642109652e-01
12                                     1.3318980522368307e-01
13                                     2.1367819696462176e-01
14                                     2.2356664015235472e-01
15                                     1.8774750558558617e-01
16                                    -1.5416548584694878e-01
17                                     3.5004123340400639e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 114
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4374447331138007e+00
1                                      1.3725211951337917e+00
2                                      9.6960698032313097e-01
3                                      1.3016941976224985e+00
4                                      9.6636041887930080e-01
5                                      1.2592843317115185e+00
6                                      1.0673687417554965e+00
7                                      1.4619192904702021e+00
8                                      9.6630852706666037e-01
9                                      1.3639539965307972e+00
10                                     9.6576374441999546e-01
11                                     9.6173622561319105e-01
12                                     1.1561061076929944e+00
13                                     9.3795765511539986e-01
14                                     6.1306673158109448e-01
15                                     8.8056797963387679e-01
16                                     8.7968427464504328e-01
17                                     3.0529760064118455e-01
18                                     8.6329719481276701e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131599983436722e+00
1                                      6.2043637262541331e+00
2                                      5.7703508345761882e+00
3                                      6.1965096088723621e+00
4                                      6.1301821749244318e+00
5                                      6.1039944922998206e+00
6                                      8.4405515467001258e-01
7                                      8.4074571509043339e-01
8                                      8.4408805605203452e-01
9                                      8.5888002649947093e-01
10                                     8.4445590706619089e-01
11                                     5.9864305102716742e+00
12                                     7.2600073749411225e+00
13                                     6.8920501423117497e-01
14                                     6.8147581192642692e-01
15                                     8.0611853821865997e-01
16                                     1.1761046572603191e+00
17                                     2.8649872398502026e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1315999834367219e-01
1                                     -2.0436372625413313e-01
2                                      2.2964916542381175e-01
3                                     -1.9650960887236213e-01
4                                     -1.3018217492443185e-01
5                                     -1.0399449229982061e-01
6                                      1.5594484532998742e-01
7                                      1.5925428490956661e-01
8                                      1.5591194394796548e-01
9                                      1.4111997350052907e-01
10                                     1.5554409293380911e-01
11                                     1.3569489728325834e-02
12                                    -2.6000737494112247e-01
13                                     3.1079498576882503e-01
14                                     3.1852418807357308e-01
15                                     1.9388146178134003e-01
16                                    -1.7610465726031910e-01
17                                     3.5012760149797373e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8768347610671583e+00
1                                      3.9964496823226234e+00
2                                      3.5431680045519265e+00
3                                      3.9380374325061522e+00
4                                      3.9148487278690869e+00
5                                      3.8866576410234392e+00
6                                      9.6323799347141814e-01
7                                      9.6082808038316037e-01
8                                      9.6846138507072099e-01
9                                      9.7625555608925318e-01
10                                     9.6392958005681195e-01
11                                     3.9451665103868203e+00
12                                     3.3316282451137305e+00
13                                     9.1302951477031236e-01
14                                     9.0549296168241822e-01
15                                     9.7781588170151534e-01
16                                     9.9687182751425052e-01
17                                     1.9096514209487978e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8768347610671077e+00
1                                      3.9964496823227185e+00
2                                      3.5431680045522365e+00
3                                      3.9380374325061434e+00
4                                      3.9148487278690718e+00
5                                      3.8866576410233149e+00
6                                      9.6323799347144345e-01
7                                      9.6082808038313705e-01
8                                      9.6846138507074431e-01
9                                      9.7625555608921000e-01
10                                     9.6392958005679552e-01
11                                     3.9451665103867981e+00
12                                     3.3316282451137660e+00
13                                     9.1302951477030836e-01
14                                     9.0549296168242255e-01
15                                     9.7781588170153111e-01
16                                     9.9687182751423586e-01
17                                     1.9096514209489044e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 114
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671044602055554e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 114
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671044602055554e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8827276855000548e+01
   &eCorr [&Type "Double"]      -3.8553388922196206e+00
   &eXC [&Type "Double"]      -9.2682615747220169e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 114
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7978755000000001e-02
   &NPoints [&Type "Integer"] 1659
   &SurfaceArea [&Type "Double"]       6.2659348503900003e+02
$End
$SCF_Timings
   &GeometryIndex 114
   &TOTAL [&Type "Double"]       8.3578869999999998e+00
   &PREP [&Type "Double"]       1.3259220000000000e+00
   &FOCK [&Type "Double"]       6.9379530000000011e+00
   &DENS [&Type "Double"]       7.5061000000000710e-02
   &ETOT [&Type "Double"]       6.2870999999998567e-02
   &POP [&Type "Double"]       3.2296999999999976e-01
   &TRAFO [&Type "Double"]       4.6607999999999095e-02
   &DIIS [&Type "Double"]       5.3225999999999996e-02
   &SOSCF [&Type "Double"]       2.1343200000000007e-01
   &XC [&Type "Double"]       1.5179339999999999e+00
   &FOCKSTART [&Type "Double"]       2.8676000000000812e-02
   &SOLV [&Type "Double"]       5.0858000000000114e-01
   &SOLV_INIT [&Type "Double"]       1.0115999999999992e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.7821000000006784e-02
   &INT_DENS [&Type "Double"]       5.6930999999992959e-02
   &INT_DENSIO [&Type "Double"]       1.5235726939999997e+03
   &INT_FUNC [&Type "Double"]       5.4200000000061976e-03
   &INT_POT [&Type "Double"]       6.1301000000001604e-02
   &INT_POTIO [&Type "Double"]       2.5709999999978805e-03
   &INT_SUM [&Type "Double"]       1.9497899999999868e-01
   &SPLITRIJ [&Type "Double"]       3.4986399999999951e-01
   &COSX [&Type "Double"]       4.9378790000000006e+00
$End
$VdW_Correction
   &GeometryIndex 114
   &vdW [&Type "Double"]      -3.5471764868113487e-02
$End
$Single_Point_Data
   &GeometryIndex 114
   &FinalEnergy [&Type "Double"]      -1.9671399319704235e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 114
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1077077979462306e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.3722821112061861e-06
1                                     -7.5426836268418723e-06
2                                     -2.1980481232007629e-05
3                                     -2.2400684459776511e-05
4                                     -1.2497489630222799e-05
5                                     -6.5177975586130492e-05
6                                      1.3371811171679289e-04
7                                      3.5286716039670428e-05
8                                     -1.2361680906272586e-04
9                                     -2.6673472771441577e-05
10                                    -5.0152066460685564e-05
11                                     4.9226644437386083e-05
12                                     5.6484011259374492e-05
13                                     2.7699299087135219e-05
14                                     3.9592293402739844e-05
15                                    -8.6777592782549188e-06
16                                     1.2212063126108342e-05
17                                    -2.2406080960211573e-05
18                                     1.5510231672466847e-05
19                                    -2.5692407723954368e-05
20                                    -1.8567962649930513e-05
21                                     1.1206902584122040e-05
22                                    -4.8905968461535705e-06
23                                    -5.8741282136496903e-07
24                                     6.1748656656256747e-06
25                                    -2.1656105903264942e-05
26                                    -2.4475048524283752e-05
27                                    -3.3636688371760202e-06
28                                     5.7016009745939201e-06
29                                     1.9576352604356185e-05
30                                    -1.0330047621335062e-07
31                                     1.9974246306558125e-05
32                                     1.5875922868259181e-05
33                                     1.8663173317093893e-03
34                                    -2.8002388412481298e-03
35                                    -6.7248916067575741e-03
36                                     3.5448118520580113e-04
37                                    -1.2345036308668566e-04
38                                    -1.2734489542460766e-04
39                                     7.6020645727256544e-05
40                                    -1.1599336068827411e-06
41                                     5.3414878215822466e-05
42                                     6.8768545394491128e-05
43                                     3.0484471150031561e-05
44                                     8.3868001922168199e-06
45                                     4.6978816025587553e-05
46                                    -2.6516845500677258e-05
47                                    -1.3129188776633713e-04
48                                    -1.7706488036133858e-03
49                                     2.7765014856511771e-03
50                                     7.3694070611377629e-03
51                                    -7.9942081348928951e-04
52                                     1.6593718393136364e-04
53                                    -2.9513990106152686e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 115
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.563524444079    3.404018391794    2.961926263972
              C     -3.466676663340    4.947496075634    2.711555676202
              C     -1.272381616123    4.455986617153    4.116612744642
              C     -1.210973655110    2.379905853392    5.765256280941
              C     -3.315157513344    0.847542492875    6.007851157652
              C     -5.490560059221    1.352409936184    4.607894169754
              H     -7.252643505843    3.794159449042    1.878868035985
              H     -7.127363186264    0.141923300578    4.803004636499
              H     -3.502712866259    6.540005470147    1.427614982206
              H      0.464856933880    1.940895113781    6.852380381991
              H     -3.267168619249   -0.747803670085    7.285033865415
              C      0.834412826719    6.168908109501    3.783435523438
              N      2.944223559906    6.178887986213    5.282314337489
              H      3.088710070414    4.964878648924    6.754499734735
              H      3.889445227769    7.829007006460    5.507017080987
              H      0.484701046695    7.914097473519    2.772976370729
              H      2.363739170479    4.315645360606   -0.728343397260
              Cu     3.630967254529    4.690858982294    1.745090792947
$End
$SCF_Energy
   &GeometryIndex 115
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671045834300162e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 115
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671045834300162e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8827314795864964e+01
   &eCorr [&Type "Double"]      -3.8553360509300663e+00
   &eXC [&Type "Double"]      -9.2682650846795028e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 115
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7998483999999997e-02
   &NPoints [&Type "Integer"] 1659
   &SurfaceArea [&Type "Double"]       6.2659317173199997e+02
$End
$SCF_Timings
   &GeometryIndex 115
   &TOTAL [&Type "Double"]       1.2458133999999999e+01
   &PREP [&Type "Double"]       1.5179799999999999e+00
   &FOCK [&Type "Double"]       1.0415517999999999e+01
   &DENS [&Type "Double"]       9.1601999999999961e-02
   &ETOT [&Type "Double"]       4.8230000000000661e-02
   &TRAFO [&Type "Double"]       4.3738000000001165e-02
   &DIIS [&Type "Double"]       5.5237999999999676e-02
   &SOSCF [&Type "Double"]       3.3237700000000103e-01
   &XC [&Type "Double"]       3.2925569999999977e+00
   &FOCKSTART [&Type "Double"]       2.6998000000000966e-02
   &SOLV [&Type "Double"]       1.0232279999999996e+00
   &SOLV_INIT [&Type "Double"]       1.2520099999999990e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.0834900000000580e-01
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7                                      1.5924188641025627e-01
8                                      1.5593178220255077e-01
9                                      1.4130374022352399e-01
10                                     1.5554449059766773e-01
11                                     1.6012730386237628e-02
12                                    -2.6093936516275207e-01
13                                     3.1058054299783699e-01
14                                     3.1840162493494872e-01
15                                     1.9341470316596165e-01
16                                    -1.7765102131707122e-01
17                                     3.5272838185536415e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 118
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1500057366495486e-01
1                                     -6.1075979826414439e-02
2                                     -1.3978260227401851e-01
3                                     -7.1978327605679127e-02
4                                     -1.1434690843354911e-01
5                                     -9.2316787225656505e-02
6                                      1.5747412723573073e-01
7                                      1.5753724292582871e-01
8                                      1.6354799044003454e-01
9                                      1.5820873280095993e-01
10                                     1.5726674881738678e-01
11                                    -1.5443103791101453e-01
12                                     1.3352695301096684e-01
13                                     2.1356877449852574e-01
14                                     2.2346864485857987e-01
15                                     1.8760487570072937e-01
16                                    -1.5362745467863514e-01
17                                     3.5035558133131062e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 118
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4371916467405490e+00
1                                      1.3726421508669222e+00
2                                      9.6963528589774295e-01
3                                      1.3022349769160158e+00
4                                      9.6636719980510477e-01
5                                      1.2594939379772574e+00
6                                      1.0673715252181539e+00
7                                      1.4618900474857397e+00
8                                      9.6625283316943911e-01
9                                      1.3640943241521719e+00
10                                     9.6573025378614585e-01
11                                     9.6175525551024199e-01
12                                     1.1560137968673341e+00
13                                     9.3855535523699873e-01
14                                     6.1083673508396785e-01
15                                     8.8067930362659130e-01
16                                     8.7979560484024200e-01
17                                     3.0483707349768702e-01
18                                     8.6178435789617902e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133161083102285e+00
1                                      6.2037458423146488e+00
2                                      5.7724502386789496e+00
3                                      6.1963887516044505e+00
4                                      6.1305644133004762e+00
5                                      6.1040345171699988e+00
6                                      8.4406962491571702e-01
7                                      8.4075811358974373e-01
8                                      8.4406821779744934e-01
9                                      8.5869625977647601e-01
10                                     8.4445550940233227e-01
11                                     5.9839872696137641e+00
12                                     7.2609393651627521e+00
13                                     6.8941945700216301e-01
14                                     6.8159837506505094e-01
15                                     8.0658529683403857e-01
16                                     1.1776510213170710e+00
17                                     2.8647271618144650e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1331610831022854e-01
1                                     -2.0374584231464876e-01
2                                      2.2754976132105043e-01
3                                     -1.9638875160445046e-01
4                                     -1.3056441330047619e-01
5                                     -1.0403451716999879e-01
6                                      1.5593037508428298e-01
7                                      1.5924188641025627e-01
8                                      1.5593178220255066e-01
9                                      1.4130374022352399e-01
10                                     1.5554449059766773e-01
11                                     1.6012730386235852e-02
12                                    -2.6093936516275207e-01
13                                     3.1058054299783699e-01
14                                     3.1840162493494906e-01
15                                     1.9341470316596143e-01
16                                    -1.7765102131707100e-01
17                                     3.5272838185534994e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8768792559921295e+00
1                                      3.9952781905104882e+00
2                                      3.5455780632531066e+00
3                                      3.9376555894285499e+00
4                                      3.9151402185562887e+00
5                                      3.8865833743009945e+00
6                                      9.6323919693808358e-01
7                                      9.6083514028948658e-01
8                                      9.6838197665047787e-01
9                                      9.7612438054033102e-01
10                                     9.6394577677673898e-01
11                                     3.9438848011299648e+00
12                                     3.3313893953804303e+00
13                                     9.1324018428058995e-01
14                                     9.0562184797301981e-01
15                                     9.7803845303815362e-01
16                                     9.9625947820024674e-01
17                                     1.9053728604934008e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8768792559920664e+00
1                                      3.9952781905102741e+00
2                                      3.5455780632531591e+00
3                                      3.9376555894283296e+00
4                                      3.9151402185563171e+00
5                                      3.8865833743011837e+00
6                                      9.6323919693809135e-01
7                                      9.6083514028951700e-01
8                                      9.6838197665046666e-01
9                                      9.7612438054028583e-01
10                                     9.6394577677675464e-01
11                                     3.9438848011300340e+00
12                                     3.3313893953803948e+00
13                                     9.1324018428059561e-01
14                                     9.0562184797301271e-01
15                                     9.7803845303815096e-01
16                                     9.9625947820026628e-01
17                                     1.9053728604933724e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 118
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671045853277089e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 118
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671045853277089e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8826849456748576e+01
   &eCorr [&Type "Double"]      -3.8552480004903606e+00
   &eXC [&Type "Double"]      -9.2682097457238939e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 118
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.8021301000000005e-02
   &NPoints [&Type "Integer"] 1660
   &SurfaceArea [&Type "Double"]       6.2669166878800002e+02
$End
$SCF_Timings
   &GeometryIndex 118
   &TOTAL [&Type "Double"]       8.9104759999999992e+00
   &PREP [&Type "Double"]       1.2304889999999999e+00
   &FOCK [&Type "Double"]       6.9737309999999990e+00
   &DENS [&Type "Double"]       7.6233999999999469e-02
   &ETOT [&Type "Double"]       5.0313999999999748e-02
   &POP [&Type "Double"]       4.3908500000000039e-01
   &TRAFO [&Type "Double"]       4.4480000000000075e-02
   &DIIS [&Type "Double"]       5.4035000000000277e-02
   &SOSCF [&Type "Double"]       3.0464000000000135e-01
   &XC [&Type "Double"]       1.5407259999999980e+00
   &FOCKSTART [&Type "Double"]       2.4683999999998596e-02
   &SOLV [&Type "Double"]       6.8367599999999840e-01
   &SOLV_INIT [&Type "Double"]       1.2063699999999988e-01
   &INT_BF [&Type "Double"]       9.8932999999995719e-02
   &INT_DENS [&Type "Double"]       9.7078999999996363e-02
   &INT_DENSIO [&Type "Double"]       1.6550100639999996e+03
   &INT_FUNC [&Type "Double"]       8.4379999999932842e-03
   &INT_POT [&Type "Double"]       1.0362000000001137e-01
   &INT_POTIO [&Type "Double"]       3.0139999999967415e-03
   &INT_SUM [&Type "Double"]       8.5699999999988563e-04
   &SPLITRIJ [&Type "Double"]       4.3979399999999935e-01
   &COSX [&Type "Double"]       4.9316670000000000e+00
$End
$VdW_Correction
   &GeometryIndex 118
   &vdW [&Type "Double"]      -3.5463462866136206e-02
$End
$Single_Point_Data
   &GeometryIndex 118
   &FinalEnergy [&Type "Double"]      -1.9671400487905751e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 118
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7936355441078096e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7279033179557498e+01
1                                      3.0022047212334955e+00
2                                     -5.5860994375278112e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5659073620131130e+01
1                                     -1.7515512848266477e+00
2                                      7.4876768251535184e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.6199595594263680e+00
1                                      1.2506534364068478e+00
2                                      1.9015773876257072e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 119
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.562374086082    3.404889006009    2.961614971659
              C     -3.464042155395    4.945991145880    2.708168799508
              C     -1.269263468003    4.453279059217    4.111669400044
              C     -1.208071512191    2.377684446430    5.760655939251
              C     -3.313512335318    0.847354569198    6.006095513165
              C     -5.489937709899    1.353952204477    4.608425549908
              H     -7.252183316887    3.796369264247    1.880100202260
              H     -7.127809324233    0.145255152849    4.805667817553
              H     -3.499859108038    6.537860012195    1.423415789575
              H      0.468846966987    1.936805243670    6.845415638158
              H     -3.265430717442   -0.747794825959    7.283531839668
              C      0.839058617355    6.165086803929    3.777328657668
              N      2.944461092223    6.180886004997    5.285596512517
              H      3.084250706670    4.970920809800    6.761549568893
              H      3.887823007118    7.832126077333    5.509670931481
              H      0.489028529051    7.908596906552    2.764081142805
              H      2.335979487756    4.324371550489   -0.707713840639
              Cu     3.634929287888    4.685189166702    1.749714204848
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 119
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1330378619888570e-01
1                                     -2.0424835067608971e-01
2                                      2.3087412555950948e-01
3                                     -1.9715666286444478e-01
4                                     -1.3055923355548771e-01
5                                     -1.0446132449572687e-01
6                                      1.5579469203297291e-01
7                                      1.5906866977220790e-01
8                                      1.5572708579407901e-01
9                                      1.4115560739469690e-01
10                                     1.5539187516265596e-01
11                                     1.3196251087583377e-02
12                                    -2.6287610113178950e-01
13                                     3.1037456564299049e-01
14                                     3.1808705366139867e-01
15                                     1.9272386377588946e-01
16                                    -1.7783581575302976e-01
17                                     3.5804748479152337e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 119
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1520270292906165e-01
1                                     -6.1395277309933327e-02
2                                     -1.3992938393045229e-01
3                                     -7.2301043571171952e-02
4                                     -1.1458914171690360e-01
5                                     -9.2765993244763756e-02
6                                      1.5741300053555818e-01
7                                      1.5745293377311620e-01
8                                      1.6347666511720604e-01
9                                      1.5815705094984578e-01
10                                     1.5720219335710250e-01
11                                    -1.5548558637025067e-01
12                                     1.3203046581410582e-01
13                                     2.1331777771794880e-01
14                                     2.2317621020749967e-01
15                                     1.8750593247848102e-01
16                                    -1.5193767407879255e-01
17                                     3.5387457320049620e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 119
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4372164203604259e+00
1                                      1.3726110638115399e+00
2                                      9.6970093259892332e-01
3                                      1.3026170630445943e+00
4                                      9.6648701585316199e-01
5                                      1.2601871697597209e+00
6                                      1.0638669740541620e+00
7                                      1.4614193609283082e+00
8                                      9.6636844232221375e-01
9                                      1.3644612198996520e+00
10                                     9.6583309385648553e-01
11                                     9.6182536140821662e-01
12                                     1.1540676766809059e+00
13                                     9.3933642757624547e-01
14                                     6.1574443463519635e-01
15                                     8.8084703596729796e-01
16                                     8.8004391843854557e-01
17                                     3.0461317007445377e-01
18                                     8.6012251336159595e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133037861988813e+00
1                                      6.2042483506760959e+00
2                                      5.7691258744404923e+00
3                                      6.1971566628644439e+00
4                                      6.1305592335554824e+00
5                                      6.1044613244957224e+00
6                                      8.4420530796702697e-01
7                                      8.4093133022779243e-01
8                                      8.4427291420592121e-01
9                                      8.5884439260530343e-01
10                                     8.4460812483734404e-01
11                                     5.9868037489124184e+00
12                                     7.2628761011317913e+00
13                                     6.8962543435700985e-01
14                                     6.8191294633860156e-01
15                                     8.0727613622411032e-01
16                                     1.1778358157530293e+00
17                                     2.8641952515208491e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
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5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1330378619888126e-01
1                                     -2.0424835067609592e-01
2                                      2.3087412555950770e-01
3                                     -1.9715666286444389e-01
4                                     -1.3055923355548238e-01
5                                     -1.0446132449572243e-01
6                                      1.5579469203297303e-01
7                                      1.5906866977220757e-01
8                                      1.5572708579407879e-01
9                                      1.4115560739469657e-01
10                                     1.5539187516265596e-01
11                                     1.3196251087581601e-02
12                                    -2.6287610113179127e-01
13                                     3.1037456564299015e-01
14                                     3.1808705366139844e-01
15                                     1.9272386377588968e-01
16                                    -1.7783581575302931e-01
17                                     3.5804748479150916e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8767693075969341e+00
1                                      3.9959776359331638e+00
2                                      3.5384408260935416e+00
3                                      3.9384870012718949e+00
4                                      3.9148913976900754e+00
5                                      3.8866268836140438e+00
6                                      9.6325669751047627e-01
7                                      9.6087307766966923e-01
8                                      9.6846121307335842e-01
9                                      9.7617267148676690e-01
10                                     9.6397254976137470e-01
11                                     3.9461853423567099e+00
12                                     3.3294109337698323e+00
13                                     9.1342874528107165e-01
14                                     9.0588758447152995e-01
15                                     9.7892327048556105e-01
16                                     9.9687955324994970e-01
17                                     1.9069359833144262e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8767693075968408e+00
1                                      3.9959776359331771e+00
2                                      3.5384408260936668e+00
3                                      3.9384870012719873e+00
4                                      3.9148913976900461e+00
5                                      3.8866268836139461e+00
6                                      9.6325669751042997e-01
7                                      9.6087307766965857e-01
8                                      9.6846121307333144e-01
9                                      9.7617267148681841e-01
10                                     9.6397254976136904e-01
11                                     3.9461853423567019e+00
12                                     3.3294109337697328e+00
13                                     9.1342874528107465e-01
14                                     9.0588758447151030e-01
15                                     9.7892327048556971e-01
16                                     9.9687955324996147e-01
17                                     1.9069359833144546e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 119
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671042683622663e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 119
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671042683622663e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8827606569672071e+01
   &eCorr [&Type "Double"]      -3.8554025864622443e+00
   &eXC [&Type "Double"]      -9.2683009156134318e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 119
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7946145999999998e-02
   &NPoints [&Type "Integer"] 1657
   &SurfaceArea [&Type "Double"]       6.2603028789099994e+02
$End
$SCF_Timings
   &GeometryIndex 119
   &TOTAL [&Type "Double"]       1.2761621999999999e+01
   &PREP [&Type "Double"]       1.2223630000000001e+00
   &FOCK [&Type "Double"]       1.1106462000000001e+01
   &DENS [&Type "Double"]       1.2480499999999850e-01
   &ETOT [&Type "Double"]       8.5752000000000272e-02
   &POP [&Type "Double"]       3.2093400000000116e-01
   &TRAFO [&Type "Double"]       1.4685700000000068e-01
   &DIIS [&Type "Double"]       5.4619000000000195e-02
   &SOSCF [&Type "Double"]       3.8837300000000008e-01
   &XC [&Type "Double"]       3.0099060000000017e+00
   &FOCKSTART [&Type "Double"]       3.8739999999999331e-02
   &SOLV [&Type "Double"]       8.1365100000000190e-01
   &SOLV_INIT [&Type "Double"]       9.4280999999999837e-02
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.2521999999998883e-02
   &INT_DENS [&Type "Double"]       9.1884999999999106e-02
   &INT_DENSIO [&Type "Double"]       3.4046760089999998e+03
   &INT_FUNC [&Type "Double"]       8.3740000000043224e-03
   &INT_POT [&Type "Double"]       9.1725999999989316e-02
   &INT_POTIO [&Type "Double"]       4.5060000000161082e-03
   &INT_SUM [&Type "Double"]       8.6441000000001544e-02
   &SPLITRIJ [&Type "Double"]       6.3664700000000130e-01
   &COSX [&Type "Double"]       6.2685189999999977e+00
$End
$VdW_Correction
   &GeometryIndex 119
   &vdW [&Type "Double"]      -3.5488991571290110e-02
$End
$Single_Point_Data
   &GeometryIndex 119
   &FinalEnergy [&Type "Double"]      -1.9671397573538377e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 119
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1411306796278973e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -9.7436297933790601e-06
1                                      1.5211968646359951e-06
2                                     -1.3440096221381239e-05
3                                     -2.1845751336808678e-05
4                                     -1.5071593894353094e-06
5                                     -9.2000453442563892e-05
6                                      1.8622219356537444e-04
7                                      9.1912649821506185e-05
8                                     -1.6800119793475475e-04
9                                     -1.7377203265494016e-05
10                                    -6.7661137205152352e-05
11                                     5.2106646659289490e-05
12                                     8.5122779721621283e-05
13                                     2.2868361657699988e-05
14                                     4.3492366481801892e-05
15                                    -9.4188899655697420e-06
16                                     2.5063792548682905e-05
17                                    -3.1736750692815089e-05
18                                     7.5761190069712934e-06
19                                    -2.2015707630633037e-05
20                                    -2.2220370603287900e-05
21                                     2.0921154579355635e-06
22                                    -1.0011319639316246e-05
23                                    -9.4008654643082363e-07
24                                     1.6863614295975786e-06
25                                    -1.9659033856163799e-05
26                                    -2.1655682199762645e-05
27                                    -8.8338521008689649e-06
28                                    -4.0660495114754839e-06
29                                     2.1088830005606995e-05
30                                     4.5518245438443969e-06
31                                     1.3823218943642235e-05
32                                     2.1983409337327539e-05
33                                     1.8226844442494376e-03
34                                    -2.9429028109032853e-03
35                                    -6.9499757210392497e-03
36                                     4.0831900674809891e-04
37                                    -1.1372595319012477e-04
38                                    -6.1383917912963254e-05
39                                     8.7198100713795838e-05
40                                     1.6859124468771006e-05
41                                     4.1891360021816839e-05
42                                     7.1039753990007049e-05
43                                     7.4582402327436732e-06
44                                     1.3250904229095839e-05
45                                     1.3834119154879380e-05
46                                    -4.2718352792344295e-05
47                                    -1.6217568597208569e-04
48                                    -1.8538838951471207e-03
49                                     2.8635020144476444e-03
50                                     7.5687021322217857e-03
51                                    -7.6922346916050350e-04
52                                     1.8125856030868482e-04
53                                    -2.3898584047009753e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 120
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.562572960153    3.404875901509    2.962174382650
              C     -3.464262578545    4.946016961496    2.708479977690
              C     -1.269123014052    4.453070722041    4.111159574111
              C     -1.207991723884    2.377859816089    5.760449964549
              C     -3.313507077186    0.847527108046    6.006352315886
              C     -5.490032458771    1.353952620005    4.608974174567
              H     -7.252514729265    3.796388267765    1.880888068996
              H     -7.127890901337    0.145298017442    4.806485506534
              H     -3.500219637482    6.537780558692    1.423597868433
              H      0.469049779729    1.937181702034    6.845079051333
              H     -3.265306044868   -0.747483981463    7.283948644483
              C      0.839919948721    6.164533889367    3.776008478822
              N      2.943530502353    6.180264549909    5.285414347777
              H      3.081500698676    4.970205246240    6.761352704306
              H      3.886011499626    7.831767717039    5.510583855966
              H      0.490158899308    7.908783144849    2.764139782431
              H      2.338210001695    4.325825049841   -0.709399741198
              Cu     3.636933756995    4.684975307113    1.749299680985
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 120
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1316678972363547e-01
1                                     -2.0432002791533055e-01
2                                      2.3020625376638293e-01
3                                     -1.9707791355549542e-01
4                                     -1.3057880856982518e-01
5                                     -1.0461940666271730e-01
6                                      1.5578778106577573e-01
7                                      1.5905646213727387e-01
8                                      1.5573288007932451e-01
9                                      1.4110129644498248e-01
10                                     1.5539988762701795e-01
11                                     1.3946238998718385e-02
12                                    -2.6281450099540216e-01
13                                     3.1030452600543179e-01
14                                     3.1806065702882846e-01
15                                     1.9267402880104978e-01
16                                    -1.7796102757086030e-01
17                                     3.5826846303849180e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 120
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1520496112770751e-01
1                                     -6.1459806721740229e-02
2                                     -1.3987396161047361e-01
3                                     -7.2358034019241124e-02
4                                     -1.1459651068776644e-01
5                                     -9.2833336146637357e-02
6                                      1.5740476225260791e-01
7                                      1.5744947682312960e-01
8                                      1.6346587088114828e-01
9                                      1.5813239612259467e-01
10                                     1.5719658757849386e-01
11                                    -1.5567440205302763e-01
12                                     1.3220263907342389e-01
13                                     2.1330400497950786e-01
14                                     2.2318894445460269e-01
15                                     1.8746732700984015e-01
16                                    -1.5187218640844180e-01
17                                     3.5406118959969746e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 120
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4372020218778816e+00
1                                      1.3726428532943591e+00
2                                      9.6966975891797369e-01
3                                      1.3027864351457272e+00
4                                      9.6649633018062053e-01
5                                      1.2602559651423320e+00
6                                      1.0637539787075303e+00
7                                      1.4612850081485829e+00
8                                      9.6639322720070520e-01
9                                      1.3646256495293911e+00
10                                     9.6578326574061935e-01
11                                     9.6182130334179683e-01
12                                     1.1541177028367855e+00
13                                     9.3948754710375804e-01
14                                     6.1515300895342750e-01
15                                     8.8088825220319289e-01
16                                     8.8005625597160475e-01
17                                     3.0471734688751229e-01
18                                     8.5998938464064301e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131667897236364e+00
1                                      6.2043200279153270e+00
2                                      5.7697937462336233e+00
3                                      6.1970779135554972e+00
4                                      6.1305788085698252e+00
5                                      6.1046194066627173e+00
6                                      8.4421221893422393e-01
7                                      8.4094353786272569e-01
8                                      8.4426711992067527e-01
9                                      8.5889870355501752e-01
10                                     8.4460011237298160e-01
11                                     5.9860537610012852e+00
12                                     7.2628145009954013e+00
13                                     6.8969547399456799e-01
14                                     6.8193934297117176e-01
15                                     8.0732597119895022e-01
16                                     1.1779610275708603e+00
17                                     2.8641731536961498e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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5                                      6.0000000000000000e+00
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7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1316678972363636e-01
1                                     -2.0432002791532700e-01
2                                      2.3020625376637671e-01
3                                     -1.9707791355549720e-01
4                                     -1.3057880856982518e-01
5                                     -1.0461940666271730e-01
6                                      1.5578778106577607e-01
7                                      1.5905646213727431e-01
8                                      1.5573288007932473e-01
9                                      1.4110129644498248e-01
10                                     1.5539988762701840e-01
11                                     1.3946238998714833e-02
12                                    -2.6281450099540127e-01
13                                     3.1030452600543201e-01
14                                     3.1806065702882824e-01
15                                     1.9267402880104978e-01
16                                    -1.7796102757086030e-01
17                                     3.5826846303850246e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8767126477841582e+00
1                                      3.9959043404787096e+00
2                                      3.5393819471752819e+00
3                                      3.9382435396132998e+00
4                                      3.9149021789744740e+00
5                                      3.8868128955882550e+00
6                                      9.6325431941881878e-01
7                                      9.6088698770309566e-01
8                                      9.6843556525924113e-01
9                                      9.7617498841892780e-01
10                                     9.6397021802029648e-01
11                                     3.9454341169399694e+00
12                                     3.3296423180278225e+00
13                                     9.1350121465773659e-01
14                                     9.0591292147459779e-01
15                                     9.7879918881018091e-01
16                                     9.9682363306983190e-01
17                                     1.9063854225869292e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8767126477842311e+00
1                                      3.9959043404786607e+00
2                                      3.5393819471751078e+00
3                                      3.9382435396132145e+00
4                                      3.9149021789742795e+00
5                                      3.8868128955885615e+00
6                                      9.6325431941881468e-01
7                                      9.6088698770318315e-01
8                                      9.6843556525922958e-01
9                                      9.7617498841893535e-01
10                                     9.6397021802024607e-01
11                                     3.9454341169398779e+00
12                                     3.3296423180279451e+00
13                                     9.1350121465774414e-01
14                                     9.0591292147461799e-01
15                                     9.7879918881016481e-01
16                                     9.9682363306982946e-01
17                                     1.9063854225870145e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 120
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671042680935705e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 120
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671042680935705e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8827718580494150e+01
   &eCorr [&Type "Double"]      -3.8554032103355396e+00
   &eXC [&Type "Double"]      -9.2683121790829688e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 120
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7961019999999996e-02
   &NPoints [&Type "Integer"] 1657
   &SurfaceArea [&Type "Double"]       6.2602369996200002e+02
$End
$SCF_Timings
   &GeometryIndex 120
   &TOTAL [&Type "Double"]       8.5480520000000002e+00
   &PREP [&Type "Double"]       1.4499059999999999e+00
   &FOCK [&Type "Double"]       7.2700490000000002e+00
   &DENS [&Type "Double"]       7.0939000000000974e-02
   &ETOT [&Type "Double"]       4.5828000000000646e-02
   &POP [&Type "Double"]       3.2936099999999868e-01
   &TRAFO [&Type "Double"]       3.9625000000000909e-02
   &DIIS [&Type "Double"]       6.3086000000000197e-02
   &SOSCF [&Type "Double"]       2.4225900000000067e-01
   &XC [&Type "Double"]       1.5577020000000013e+00
   &FOCKSTART [&Type "Double"]       2.4834999999999496e-02
   &SOLV [&Type "Double"]       5.3715400000000058e-01
   &SOLV_INIT [&Type "Double"]       9.6582999999999863e-02
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       6.5861000000009717e-02
   &INT_DENS [&Type "Double"]       6.8555999999988071e-02
   &INT_DENSIO [&Type "Double"]       1.7274109749999996e+03
   &INT_FUNC [&Type "Double"]       5.9070000000058798e-03
   &INT_POT [&Type "Double"]       6.6873000000006844e-02
   &INT_POTIO [&Type "Double"]       2.7339999999962394e-03
   &INT_SUM [&Type "Double"]       9.1498999999999775e-02
   &SPLITRIJ [&Type "Double"]       4.4471999999999956e-01
   &COSX [&Type "Double"]       4.6589580000000002e+00
$End
$VdW_Correction
   &GeometryIndex 120
   &vdW [&Type "Double"]      -3.5487010983826728e-02
$End
$Single_Point_Data
   &GeometryIndex 120
   &FinalEnergy [&Type "Double"]      -1.9671397551045543e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 120
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7894717525365396e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7306492579324406e+01
1                                      2.9839618192394370e+00
2                                     -5.6129745605681132e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5658641558616145e+01
1                                     -1.7394606971692452e+00
2                                      7.4883296279929592e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.6478510207082611e+00
1                                      1.2445011220701918e+00
2                                      1.8753550674248460e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 121
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.560188470016    3.403667567694    2.958985861036
              C     -3.461424604662    4.944130700179    2.704923913542
              C     -1.266988739106    4.451835073992    4.108933754954
              C     -1.207052361475    2.378005223942    5.760006412932
              C     -3.313015101854    0.848345062632    6.006263490673
              C     -5.488817403706    1.354089933107    4.607512758611
              H     -7.249578422200    3.794667843879    1.876651695339
              H     -7.127032310627    0.145966552968    4.805318890236
              H     -3.496477341811    6.534849603399    1.418722288214
              H      0.469410425555    1.937869529844    6.845750686785
              H     -3.265729841933   -0.745606736556    7.285216837090
              C      0.842544739474    6.162610111429    3.773355419379
              N      2.947075054421    6.179382103581    5.285625608276
              H      3.085267919392    4.970751553333    6.762714524195
              H      3.890271364314    7.830634419050    5.509640936034
              H      0.493910409743    7.906207289737    2.759973218531
              H      2.307404491480    4.338231742312   -0.686278700084
              Cu     3.632314154572    4.683185023494    1.751671042580
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 121
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1311533063470947e-01
1                                     -2.0474762181833395e-01
2                                      2.3354601645476158e-01
3                                     -1.9791084378533874e-01
4                                     -1.3044244607077893e-01
5                                     -1.0518562258503827e-01
6                                      1.5565110888693923e-01
7                                      1.5888475815724146e-01
8                                      1.5553404523091108e-01
9                                      1.4094922697568113e-01
10                                     1.5527678778025744e-01
11                                     1.1008511518406650e-02
12                                    -2.6475796292796971e-01
13                                     3.1010302972039150e-01
14                                     3.1775077932692219e-01
15                                     1.9200275981329407e-01
16                                    -1.7807232604144074e-01
17                                     3.6352512999913245e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 121
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1540600047218152e-01
1                                     -6.1786113405682741e-02
2                                     -1.3999159142531070e-01
3                                     -7.2665781198713475e-02
4                                     -1.1483302951736363e-01
5                                     -9.3316969889946755e-02
6                                      1.5734344203485828e-01
7                                      1.5736728516763598e-01
8                                      1.6339348149041932e-01
9                                      1.5807864851820197e-01
10                                     1.5713089464340468e-01
11                                    -1.5672302077474143e-01
12                                     1.3068987301466706e-01
13                                     2.1305640695819328e-01
14                                     2.2289888078814801e-01
15                                     1.8737037501338039e-01
16                                    -1.5014881452925399e-01
17                                     3.5754203358461467e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 121
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4372463380429332e+00
1                                      1.3726021371544745e+00
2                                      9.6971594679833928e-01
3                                      1.3031565197044210e+00
4                                      9.6660624228493019e-01
5                                      1.2609681324569273e+00
6                                      1.0602396810770103e+00
7                                      1.4609035694966948e+00
8                                      9.6651340979478106e-01
9                                      1.3650484782544023e+00
10                                     9.6580503858486788e-01
11                                     9.6189265406225766e-01
12                                     1.1521266358839886e+00
13                                     9.4027900966003797e-01
14                                     6.2002279231751922e-01
15                                     8.8106006544551907e-01
16                                     8.8030234489009906e-01
17                                     3.0446356855057199e-01
18                                     8.5833148230847423e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131153306347121e+00
1                                      6.2047476218183295e+00
2                                      5.7664539835452322e+00
3                                      6.1979108437853396e+00
4                                      6.1304424460707789e+00
5                                      6.1051856225850329e+00
6                                      8.4434889111306088e-01
7                                      8.4111524184275921e-01
8                                      8.4446595476908892e-01
9                                      8.5905077302431909e-01
10                                     8.4472321221974278e-01
11                                     5.9889914884815934e+00
12                                     7.2647579629279635e+00
13                                     6.8989697027960806e-01
14                                     6.8224922067307769e-01
15                                     8.0799724018670571e-01
16                                     1.1780723260414412e+00
17                                     2.8636474870000871e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1311533063471213e-01
1                                     -2.0474762181832951e-01
2                                      2.3354601645476780e-01
3                                     -1.9791084378533963e-01
4                                     -1.3044244607077893e-01
5                                     -1.0518562258503295e-01
6                                      1.5565110888693912e-01
7                                      1.5888475815724079e-01
8                                      1.5553404523091108e-01
9                                      1.4094922697568091e-01
10                                     1.5527678778025722e-01
11                                     1.1008511518406650e-02
12                                    -2.6475796292796350e-01
13                                     3.1010302972039194e-01
14                                     3.1775077932692231e-01
15                                     1.9200275981329429e-01
16                                    -1.7807232604144119e-01
17                                     3.6352512999912889e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8765982176503222e+00
1                                      3.9965061702881473e+00
2                                      3.5322573785059337e+00
3                                      3.9392399436885190e+00
4                                      3.9146804179368164e+00
5                                      3.8869667946864030e+00
6                                      9.6327309330870192e-01
7                                      9.6093412670188494e-01
8                                      9.6850023646065608e-01
9                                      9.7621868970670167e-01
10                                     9.6398358453898825e-01
11                                     3.9477639679307188e+00
12                                     3.3275784610933368e+00
13                                     9.1368215566835564e-01
14                                     9.0617255267139307e-01
15                                     9.7968242384470772e-01
16                                     9.9745759285021096e-01
17                                     1.9078599938095877e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8765982176502396e+00
1                                      3.9965061702879501e+00
2                                      3.5322573785060118e+00
3                                      3.9392399436883183e+00
4                                      3.9146804179365287e+00
5                                      3.8869667946864990e+00
6                                      9.6327309330867528e-01
7                                      9.6093412670195200e-01
8                                      9.6850023646060279e-01
9                                      9.7621868970666481e-01
10                                     9.6398358453890143e-01
11                                     3.9477639679308076e+00
12                                     3.3275784610933279e+00
13                                     9.1368215566834521e-01
14                                     9.0617255267140029e-01
15                                     9.7968242384473991e-01
16                                     9.9745759285020874e-01
17                                     1.9078599938095238e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 121
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671039224724300e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 121
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671039224724300e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8828475931222897e+01
   &eCorr [&Type "Double"]      -3.8555582805166719e+00
   &eXC [&Type "Double"]      -9.2684034211739572e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 121
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7890500000000005e-02
   &NPoints [&Type "Integer"] 1658
   &SurfaceArea [&Type "Double"]       6.2541704031500001e+02
$End
$SCF_Timings
   &GeometryIndex 121
   &TOTAL [&Type "Double"]       1.0232070000000000e+01
   &PREP [&Type "Double"]       1.1904090000000001e+00
   &FOCK [&Type "Double"]       8.7392190000000003e+00
   &DENS [&Type "Double"]       1.0594199999999887e-01
   &ETOT [&Type "Double"]       9.7092999999998320e-02
   &POP [&Type "Double"]       3.4087200000000095e-01
   &TRAFO [&Type "Double"]       3.9153000000000659e-02
   &DIIS [&Type "Double"]       4.8842000000000052e-02
   &SOSCF [&Type "Double"]       3.5021999999999842e-01
   &XC [&Type "Double"]       1.8046289999999983e+00
   &FOCKSTART [&Type "Double"]       2.7487999999999957e-02
   &SOLV [&Type "Double"]       7.5978499999999816e-01
   &SOLV_INIT [&Type "Double"]       9.4066999999999901e-02
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       8.4308999999992640e-02
   &INT_DENS [&Type "Double"]       8.7497999999995635e-02
   &INT_DENSIO [&Type "Double"]       2.4980399589999997e+03
   &INT_FUNC [&Type "Double"]       7.6130000000169673e-03
   &INT_POT [&Type "Double"]       9.0292999999998624e-02
   &INT_POTIO [&Type "Double"]       4.6909999999953378e-03
   &INT_SUM [&Type "Double"]       1.7680000000006579e-03
   &SPLITRIJ [&Type "Double"]       6.1011500000000085e-01
   &COSX [&Type "Double"]       5.7270499999999984e+00
$End
$VdW_Correction
   &GeometryIndex 121
   &vdW [&Type "Double"]      -3.5512547358526589e-02
$End
$Single_Point_Data
   &GeometryIndex 121
   &FinalEnergy [&Type "Double"]      -1.9671394350197886e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
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$VdW_Correction
   &GeometryIndex 124
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$End
$Single_Point_Data
   &GeometryIndex 124
   &FinalEnergy [&Type "Double"]      -1.9671395280638158e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
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$Geometry
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              N      2.940817535468    6.182919809984    5.289851435310
              H      3.067432180478    4.978356026821    6.771178364647
              H      3.876074413997    7.837955867426    5.518471023712
              H      0.494937767380    7.901863618862    2.753209511162
              H      2.319284504041    4.334206730376   -0.693375780988
              Cu     3.651220464690    4.678510518684    1.754820114862
$End
$SCF_Energy
   &GeometryIndex 125
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671039695404002e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &finalEn [&Type "Double"]      -1.9671039695404002e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8827621295871609e+01
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7931618999999998e-02
   &NPoints [&Type "Integer"] 1650
   &SurfaceArea [&Type "Double"]       6.2557893476599997e+02
$End
$SCF_Timings
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   &ETOT [&Type "Double"]       5.4123999999998951e-02
   &TRAFO [&Type "Double"]       4.8531000000000546e-02
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   &INT_POT [&Type "Double"]       6.5134999999998389e-02
   &INT_POTIO [&Type "Double"]       3.3660000000139689e-03
   &INT_SUM [&Type "Double"]       8.4994999999999710e-02
   &SPLITRIJ [&Type "Double"]       4.8614099999999905e-01
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$End
$VdW_Correction
   &GeometryIndex 125
   &vdW [&Type "Double"]      -3.5495395273545678e-02
$End
$Single_Point_Data
   &GeometryIndex 125
   &FinalEnergy [&Type "Double"]      -1.9671394649356737e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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14                                     2.6952925207059412e-06
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   &Method [&Type "String"] "SCF"
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$Geometry
   &GeometryIndex 126
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              Cu     3.650160413140    4.677182455326    1.754939656232
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$SCF_Mulliken_Population_Analysis
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                                                         0

0                                                        6
1                                                        6
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12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1325561642531135e-01
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4                                     -1.3108312309947401e-01
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7                                      1.5885274308824227e-01
8                                      1.5555122027934720e-01
9                                      1.4122377176645129e-01
10                                     1.5520980328864009e-01
11                                     1.5910938908499261e-02
12                                    -2.6672514257877644e-01
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14                                     3.1762084179812167e-01
15                                     1.9132112507075760e-01
16                                    -1.8016642439496633e-01
17                                     3.6703628584539771e-01
   &Method [&Type "String"] "SCF"
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 126
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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   &Method [&Type "String"] "SCF"
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$SCF_Mayer_Population_Analysis
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   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

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1                                      1.3727877848280359e+00
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3                                      1.3040475236530589e+00
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5                                      1.2613564992483082e+00
6                                      1.0604352311102816e+00
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8                                      9.6645429345907019e-01
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11                                     9.6190570163152200e-01
12                                     1.1513330332822695e+00
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15                                     8.8122554346961157e-01
16                                     8.8042352751392672e-01
17                                     3.0404744005150697e-01
18                                     8.5589164845792276e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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1                                      6.2039323612731740e+00
2                                      5.7703438214371969e+00
3                                      6.1975951446677442e+00
4                                      6.1310831230994767e+00
5                                      6.1050576318492720e+00
6                                      8.4439065484310905e-01
7                                      8.4114725691175785e-01
8                                      8.4444877972065246e-01
9                                      8.5877622823354915e-01
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11                                     5.9840890610914981e+00
12                                     7.2667251425787764e+00
13                                     6.9017680947633320e-01
14                                     6.8237915820187889e-01
15                                     8.0867887492924284e-01
16                                     1.1801664243949661e+00
17                                     2.8632963714154577e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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3                                     -1.9759514466774419e-01
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5                                     -1.0505763184927197e-01
6                                      1.5560934515689095e-01
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8                                      1.5555122027934754e-01
9                                      1.4122377176645085e-01
10                                     1.5520980328864020e-01
11                                     1.5910938908501926e-02
12                                    -2.6672514257877644e-01
13                                     3.0982319052366680e-01
14                                     3.1762084179812111e-01
15                                     1.9132112507075716e-01
16                                    -1.8016642439496611e-01
17                                     3.6703628584542258e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8767422728574292e+00
1                                      3.9950165431964955e+00
2                                      3.5369419340626580e+00
3                                      3.9383236362370067e+00
4                                      3.9149972455380802e+00
5                                      3.8867633918039557e+00
6                                      9.6327934802137083e-01
7                                      9.6094088053116800e-01
8                                      9.6839341668741907e-01
9                                      9.7605032925848234e-01
10                                     9.6402863486010737e-01
11                                     3.9445095833456314e+00
12                                     3.3270079703661555e+00
13                                     9.1397400757182767e-01
14                                     9.0633030794092218e-01
15                                     9.7977624766514193e-01
16                                     9.9642195820799540e-01
17                                     1.9012326055500210e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8767422728573999e+00
1                                      3.9950165431963338e+00
2                                      3.5369419340626695e+00
3                                      3.9383236362371372e+00
4                                      3.9149972455380313e+00
5                                      3.8867633918037949e+00
6                                      9.6327934802136062e-01
7                                      9.6094088053115390e-01
8                                      9.6839341668735646e-01
9                                      9.7605032925852830e-01
10                                     9.6402863486010859e-01
11                                     3.9445095833457939e+00
12                                     3.3270079703660667e+00
13                                     9.1397400757181435e-01
14                                     9.0633030794092007e-01
15                                     9.7977624766517257e-01
16                                     9.9642195820798918e-01
17                                     1.9012326055500068e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 126
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671039709109025e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 126
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671039709109025e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8827610277154719e+01
   &eCorr [&Type "Double"]      -3.8553953890290269e+00
   &eXC [&Type "Double"]      -9.2683005666183746e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 126
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7935378000000003e-02
   &NPoints [&Type "Integer"] 1652
   &SurfaceArea [&Type "Double"]       6.2559829738999997e+02
$End
$SCF_Timings
   &GeometryIndex 126
   &TOTAL [&Type "Double"]       1.2902929000000002e+01
   &PREP [&Type "Double"]       3.9013080000000002e+00
   &FOCK [&Type "Double"]       7.3891750000000007e+00
   &DENS [&Type "Double"]       7.2733000000001269e-02
   &ETOT [&Type "Double"]       1.2813900000000000e-01
   &POP [&Type "Double"]       3.3618299999999834e-01
   &TRAFO [&Type "Double"]       3.9842000000000155e-02
   &DIIS [&Type "Double"]       5.3493999999999708e-02
   &SOSCF [&Type "Double"]       2.4982900000000097e-01
   &XC [&Type "Double"]       6.2296090000000035e+00
   &FOCKSTART [&Type "Double"]       2.4067000000001837e-02
   &SOLV [&Type "Double"]       5.6756499999999921e-01
   &SOLV_INIT [&Type "Double"]       1.1917580000000001e+00
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       6.2567999999990853e-02
   &INT_DENS [&Type "Double"]       6.2283000000014965e-02
   &INT_DENSIO [&Type "Double"]       2.6552924279999997e+03
   &INT_FUNC [&Type "Double"]       5.8850000000010283e-03
   &INT_POT [&Type "Double"]       5.7989000000000068e-02
   &INT_POTIO [&Type "Double"]       2.7980000000003002e-03
   &INT_SUM [&Type "Double"]       9.2153000000000596e-02
   &SPLITRIJ [&Type "Double"]       4.1915799999999992e-01
   &COSX [&Type "Double"]       4.3812160000000002e+00
$End
$VdW_Correction
   &GeometryIndex 126
   &vdW [&Type "Double"]      -3.5497504867947838e-02
$End
$Single_Point_Data
   &GeometryIndex 126
   &FinalEnergy [&Type "Double"]      -1.9671394684157704e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 126
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7870711578569183e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7394564200482666e+01
1                                      2.9466118749509258e+00
2                                     -5.6298526915104601e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5720617907843678e+01
1                                     -1.7042090128792378e+00
2                                      7.4797458172434492e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.6739462926389876e+00
1                                      1.2424028620716880e+00
2                                      1.8498931257329891e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 127
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.560302156211    3.406124703667    2.961519944497
              C     -3.459109670359    4.942635451239    2.701709046804
              C     -1.262994325641    4.447513043641    4.101213051903
              C     -1.202554774252    2.374014229192    5.751927592595
              C     -3.310648647770    0.847681661645    6.003709526413
              C     -5.488962776385    1.356873854615    4.610459119612
              H     -7.251464735183    3.800025546804    1.882962693221
              H     -7.128872765444    0.151738712693    4.812344770710
              H     -3.494549564218    6.532806652963    1.414799918601
              H      0.476252934533    1.930184195055    6.832647169820
              H     -3.262441029635   -0.746398828129    7.282498724986
              C      0.849852735814    6.156274663098    3.762628710160
              N      2.944396413916    6.182504598269    5.290445368457
              H      3.071805569467    4.979768615690    6.773119181232
              H      3.881305671921    7.836830677208    5.516858501288
              H      0.498850190377    7.898879645709    2.748490854110
              H      2.285717260633    4.345987470340   -0.669573127063
              Cu     3.645613629999    4.675377704315    1.757227590976
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 127
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1322766387386896e-01
1                                     -2.0428450101221962e-01
2                                      2.3294246102815741e-01
3                                     -1.9840678121786848e-01
4                                     -1.3096867161760084e-01
5                                     -1.0562788126071609e-01
6                                      1.5548274031715281e-01
7                                      1.5868049180723642e-01
8                                      1.5534763901861526e-01
9                                      1.4110060293862869e-01
10                                     1.5507202985338209e-01
11                                     1.2940214737958478e-02
12                                    -2.6866006091925332e-01
13                                     3.0962956596025437e-01
14                                     3.1731574027908482e-01
15                                     1.9067138067615830e-01
16                                    -1.8014016990037751e-01
17                                     3.7213286318554140e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 127
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1560855384178748e-01
1                                     -6.2428095710245657e-02
2                                     -1.4011895247402162e-01
3                                     -7.3245055958278016e-02
4                                     -1.1509086525981083e-01
5                                     -9.3963162661038879e-02
6                                      1.5725959136288170e-01
7                                      1.5726781451802707e-01
8                                      1.6328075583896118e-01
9                                      1.5804393723023347e-01
10                                     1.5704098908439923e-01
11                                    -1.5797736393793738e-01
12                                     1.2934618468911907e-01
13                                     2.1265661948679593e-01
14                                     2.2247763396847264e-01
15                                     1.8704240493447388e-01
16                                    -1.4735140147045067e-01
17                                     3.6136752020047069e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 127
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4369593347952110e+00
1                                      1.3727556568650983e+00
2                                      9.6977166115184832e-01
3                                      1.3044454193560850e+00
4                                      9.6671888227352043e-01
5                                      1.2621379216505857e+00
6                                      1.0569314814223529e+00
7                                      1.4602735316555222e+00
8                                      9.6650333320827708e-01
9                                      1.3656446310551447e+00
10                                     9.6591707164479668e-01
11                                     9.6198214136155225e-01
12                                     1.1493563206016268e+00
13                                     9.4215671978122750e-01
14                                     6.2082675970958456e-01
15                                     8.8139416716832919e-01
16                                     8.8066124168604087e-01
17                                     3.0374910819021050e-01
18                                     8.5423789143438800e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132276638738707e+00
1                                      6.2042845010122187e+00
2                                      5.7670575389718399e+00
3                                      6.1984067812178667e+00
4                                      6.1309686716176008e+00
5                                      6.1056278812607196e+00
6                                      8.4451725968284763e-01
7                                      8.4131950819276369e-01
8                                      8.4465236098138541e-01
9                                      8.5889939706137097e-01
10                                     8.4492797014661813e-01
11                                     5.9870597852620389e+00
12                                     7.2686600609192578e+00
13                                     6.9037043403974541e-01
14                                     6.8268425972091507e-01
15                                     8.0932861932384181e-01
16                                     1.1801401699003773e+00
17                                     2.8627867136814441e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1322766387387073e-01
1                                     -2.0428450101221873e-01
2                                      2.3294246102816007e-01
3                                     -1.9840678121786670e-01
4                                     -1.3096867161760084e-01
5                                     -1.0562788126071965e-01
6                                      1.5548274031715237e-01
7                                      1.5868049180723631e-01
8                                      1.5534763901861459e-01
9                                      1.4110060293862903e-01
10                                     1.5507202985338187e-01
11                                     1.2940214737961142e-02
12                                    -2.6866006091925776e-01
13                                     3.0962956596025459e-01
14                                     3.1731574027908493e-01
15                                     1.9067138067615819e-01
16                                    -1.8014016990037729e-01
17                                     3.7213286318555916e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8765802320469032e+00
1                                      3.9955188876077781e+00
2                                      3.5299374059540138e+00
3                                      3.9393453670359300e+00
4                                      3.9148736640086987e+00
5                                      3.8869116010576228e+00
6                                      9.6329261742899408e-01
7                                      9.6098486686894291e-01
8                                      9.6847221295733044e-01
9                                      9.7609161385674648e-01
10                                     9.6405039392393066e-01
11                                     3.9468229870657598e+00
12                                     3.3249292299334439e+00
13                                     9.1414779706740545e-01
14                                     9.0658135676964491e-01
15                                     9.8065219169112905e-01
16                                     9.9706601284581353e-01
17                                     1.9025568496879401e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8765802320469032e+00
1                                      3.9955188876077017e+00
2                                      3.5299374059538815e+00
3                                      3.9393453670358864e+00
4                                      3.9148736640085957e+00
5                                      3.8869116010575615e+00
6                                      9.6329261742900862e-01
7                                      9.6098486686895401e-01
8                                      9.6847221295730013e-01
9                                      9.7609161385673948e-01
10                                     9.6405039392391889e-01
11                                     3.9468229870657074e+00
12                                     3.3249292299333622e+00
13                                     9.1414779706739235e-01
14                                     9.0658135676963547e-01
15                                     9.8065219169113393e-01
16                                     9.9706601284584928e-01
17                                     1.9025568496879544e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 127
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671036171658548e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 127
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671036171658548e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8828356587135175e+01
   &eCorr [&Type "Double"]      -3.8555492418630881e+00
   &eXC [&Type "Double"]      -9.2683905828998263e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 127
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7867065000000003e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.2506043895300002e+02
$End
$SCF_Timings
   &GeometryIndex 127
   &TOTAL [&Type "Double"]       1.3585799000000002e+01
   &PREP [&Type "Double"]       1.4002630000000000e+00
   &FOCK [&Type "Double"]       1.0353097999999999e+01
   &DENS [&Type "Double"]       1.0823699999999903e-01
   &ETOT [&Type "Double"]       7.0925000000000793e-02
   &POP [&Type "Double"]       1.5561090000000011e+00
   &TRAFO [&Type "Double"]       4.6103000000000449e-02
   &DIIS [&Type "Double"]       5.2166999999999852e-02
   &SOSCF [&Type "Double"]       3.4911000000000181e-01
   &XC [&Type "Double"]       1.9460499999999983e+00
   &FOCKSTART [&Type "Double"]       1.7151799999999806e-01
   &SOLV [&Type "Double"]       1.4267140000000014e+00
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$End
$Solvation_Details
   &GeometryIndex 130
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7917642999999999e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.2508159518800005e+02
$End
$SCF_Timings
   &GeometryIndex 130
   &TOTAL [&Type "Double"]       1.7123301999999999e+01
   &PREP [&Type "Double"]       3.2524249999999997e+00
   &FOCK [&Type "Double"]       1.3797874000000002e+01
   &DENS [&Type "Double"]       1.1303000000000196e-01
   &ETOT [&Type "Double"]       9.9799000000001747e-02
   &TRAFO [&Type "Double"]       5.3262000000000143e-02
   &DIIS [&Type "Double"]       5.9059000000000417e-02
   &SOSCF [&Type "Double"]       1.6008429999999985e+00
   &XC [&Type "Double"]       4.6980170000000037e+00
   &FOCKSTART [&Type "Double"]       3.1072000000000433e-02
   &SOLV [&Type "Double"]       9.1061199999999864e-01
   &SOLV_INIT [&Type "Double"]       1.1246000000000000e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.2617800000000301e-01
   &INT_DENS [&Type "Double"]       1.1936799999997927e-01
   &INT_DENSIO [&Type "Double"]       4.9137011439999997e+03
   &INT_FUNC [&Type "Double"]       1.0668000000012334e-02
   &INT_POT [&Type "Double"]       1.1441300000000432e-01
   &INT_POTIO [&Type "Double"]       2.0334999999986003e-02
   &INT_SUM [&Type "Double"]       1.5668199999999999e-01
   &SPLITRIJ [&Type "Double"]       5.6865099999999913e-01
   &COSX [&Type "Double"]       7.3582250000000027e+00
$End
$VdW_Correction
   &GeometryIndex 130
   &vdW [&Type "Double"]      -3.5514594184627782e-02
$End
$Single_Point_Data
   &GeometryIndex 130
   &FinalEnergy [&Type "Double"]      -1.9671391591966583e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 130
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.2063987782994950e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.1764948843650531e-05
1                                     -8.8224430812830432e-06
2                                     -1.0972693804904698e-05
3                                      9.2789609741862275e-06
4                                     -4.9939008050615632e-05
5                                      1.6242497290924719e-05
6                                     -9.3559131920551851e-05
7                                     -5.9391450525436091e-05
8                                      1.2259384580406784e-04
9                                     -6.3883118670878393e-06
10                                     4.2784591263038017e-05
11                                    -2.5595272197159453e-05
12                                    -4.7498933398767821e-05
13                                    -4.4235396631894970e-07
14                                    -1.6764486874201902e-05
15                                     9.3452800147176976e-06
16                                    -2.5640091669825870e-05
17                                     2.0664484973677114e-05
18                                     4.1885663095311376e-06
19                                    -2.4367634078015719e-05
20                                    -1.9512570766350618e-05
21                                     6.3428057651773468e-06
22                                    -1.1631930453772282e-05
23                                    -3.3745134062159800e-06
24                                     8.8430177310651207e-06
25                                    -1.4194672306398954e-05
26                                    -1.8918657173426555e-05
27                                    -6.8730169697420857e-07
28                                     3.8033749770061446e-05
29                                     1.7517370232005415e-05
30                                    -9.5442023617932620e-06
31                                     1.0624557018408488e-05
32                                     1.6287675590842603e-05
33                                     2.8745629557873640e-03
34                                    -3.0716644453872761e-03
35                                    -7.5194084040064620e-03
36                                    -9.5455144139381732e-05
37                                    -1.0509292823254664e-04
38                                    -3.4144701135574191e-04
39                                    -6.5113226574483132e-05
40                                     2.7796862440661993e-05
41                                    -7.3748880809112061e-07
42                                    -6.8747258633631870e-05
43                                     3.7922093118874476e-05
44                                    -2.4084304396765723e-06
45                                     3.9696343914433045e-05
46                                     4.1033708699297758e-05
47                                     6.5936817973847781e-05
48                                    -2.2157748152480173e-03
49                                     2.9907622068586185e-03
50                                     7.5535865236239152e-03
51                                    -3.7125462034775917e-04
52                                     1.8222956369094985e-04
53                                     1.4631026934468390e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 131
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.561613837555    3.407391440324    2.964629509379
              C     -3.459572123785    4.942401151156    2.702067645210
              C     -1.262233757054    4.446130779231    4.098557196469
              C     -1.201132502478    2.372810985274    5.748775863014
              C     -3.309963417575    0.847393250838    6.003247048749
              C     -5.489723364777    1.357817998635    4.613176131680
              H     -7.253910990894    3.802720662938    1.888328981678
              H     -7.130059606862    0.153583145916    4.816907500507
              H     -3.495603351779    6.532460349332    1.414992618318
              H      0.478980681836    1.927791479439    6.827056180807
              H     -3.260818856459   -0.746935744527    7.281717491209
              C      0.852943962274    6.154159817391    3.757837464107
              N      2.939785010825    6.183193260647    5.292282371369
              H      3.060343876544    4.981589607548    6.776239162847
              H      3.873804787533    7.838685105415    5.520956255627
              H      0.502012183015    7.897863669754    2.745825820744
              H      2.292430104756    4.348027083262   -0.674884349452
              Cu     3.656225163994    4.671738555439    1.757275746061
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 131
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1324866970835856e-01
1                                     -2.0401964915980120e-01
2                                      2.3028949348289807e-01
3                                     -1.9811741459902699e-01
4                                     -1.3145047825222633e-01
5                                     -1.0558897754453955e-01
6                                      1.5545126480686999e-01
7                                      1.5865106612787627e-01
8                                      1.5535929550039307e-01
9                                      1.4111077660394677e-01
10                                     1.5504599556251220e-01
11                                     1.6597671210511145e-02
12                                    -2.6919991893891559e-01
13                                     3.0938169983678832e-01
14                                     3.1721122322816142e-01
15                                     1.9042150314675466e-01
16                                    -1.8150029879752183e-01
17                                     3.7360541749352194e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 131
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1560658976111693e-01
1                                     -6.2736362231991194e-02
2                                     -1.4006738853532230e-01
3                                     -7.3511234535749814e-02
4                                     -1.1511651897103459e-01
5                                     -9.4118432976794786e-02
6                                      1.5724652654201343e-01
7                                      1.5725962712959340e-01
8                                      1.6326184844690728e-01
9                                      1.5802365311662303e-01
10                                     1.5703094952593699e-01
11                                    -1.5808663724677618e-01
12                                     1.2995431543929215e-01
13                                     2.1256681161539548e-01
14                                     2.2244981275016151e-01
15                                     1.8687355749099999e-01
16                                    -1.4702615856538737e-01
17                                     3.6160222076711435e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 131
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4368180752307147e+00
1                                      1.3727462982619001e+00
2                                      9.6977839598367388e-01
3                                      1.3051661973713669e+00
4                                      9.6673228337615180e-01
5                                      1.2624659870113799e+00
6                                      1.0568839446514637e+00
7                                      1.4598722261955792e+00
8                                      9.6654894112330314e-01
9                                      1.3659201958888303e+00
10                                     9.6595442966414158e-01
11                                     9.6200470781299530e-01
12                                     1.1497044463030670e+00
13                                     9.4272755030545297e-01
14                                     6.1742181203020929e-01
15                                     8.8152129535944845e-01
16                                     8.8074497586703704e-01
17                                     3.0342530237412307e-01
18                                     8.5323951912771068e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132486697083550e+00
1                                      6.2040196491598030e+00
2                                      5.7697105065171002e+00
3                                      6.1981174145990252e+00
4                                      6.1314504782522246e+00
5                                      6.1055889775445360e+00
6                                      8.4454873519313001e-01
7                                      8.4134893387212362e-01
8                                      8.4464070449960671e-01
9                                      8.5888922339605367e-01
10                                     8.4495400443748780e-01
11                                     5.9834023287894853e+00
12                                     7.2691999189389174e+00
13                                     6.9061830016321157e-01
14                                     6.8278877677183913e-01
15                                     8.0957849685324490e-01
16                                     1.1815002987975225e+00
17                                     2.8626394582506446e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1324866970835501e-01
1                                     -2.0401964915980297e-01
2                                      2.3028949348289984e-01
3                                     -1.9811741459902521e-01
4                                     -1.3145047825222456e-01
5                                     -1.0558897754453600e-01
6                                      1.5545126480686999e-01
7                                      1.5865106612787638e-01
8                                      1.5535929550039329e-01
9                                      1.4111077660394633e-01
10                                     1.5504599556251220e-01
11                                     1.6597671210514697e-02
12                                    -2.6919991893891737e-01
13                                     3.0938169983678843e-01
14                                     3.1721122322816087e-01
15                                     1.9042150314675510e-01
16                                    -1.8150029879752250e-01
17                                     3.7360541749355392e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8765371754119258e+00
1                                      3.9948790857599690e+00
2                                      3.5334551948924799e+00
3                                      3.9385132355707926e+00
4                                      3.9150580072739896e+00
5                                      3.8867989818129711e+00
6                                      9.6329552791100392e-01
7                                      9.6099671369348139e-01
8                                      9.6839790665284320e-01
9                                      9.7603258307924579e-01
10                                     9.6406467508239757e-01
11                                     3.9436644261545428e+00
12                                     3.3252925794840333e+00
13                                     9.1438824878106817e-01
14                                     9.0668902940517937e-01
15                                     9.8044059726235622e-01
16                                     9.9656490709932544e-01
17                                     1.8979524910765946e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8765371754121674e+00
1                                      3.9948790857600329e+00
2                                      3.5334551948922348e+00
3                                      3.9385132355707020e+00
4                                      3.9150580072740020e+00
5                                      3.8867989818131230e+00
6                                      9.6329552791104023e-01
7                                      9.6099671369352402e-01
8                                      9.6839790665285497e-01
9                                      9.7603258307926233e-01
10                                     9.6406467508240312e-01
11                                     3.9436644261545046e+00
12                                     3.3252925794839996e+00
13                                     9.1438824878106972e-01
14                                     9.0668902940518947e-01
15                                     9.8044059726238408e-01
16                                     9.9656490709931767e-01
17                                     1.8979524910766088e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 131
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671037151376740e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 131
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671037151376740e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8828066434424628e+01
   &eCorr [&Type "Double"]      -3.8554701078166298e+00
   &eXC [&Type "Double"]      -9.2683536542241256e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 131
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7927692999999996e-02
   &NPoints [&Type "Integer"] 1650
   &SurfaceArea [&Type "Double"]       6.2514186944200003e+02
$End
$SCF_Timings
   &GeometryIndex 131
   &TOTAL [&Type "Double"]       7.0796510000000010e+00
   &PREP [&Type "Double"]       1.7522920000000000e+00
   &FOCK [&Type "Double"]       5.2802339999999992e+00
   &DENS [&Type "Double"]       5.2712000000001424e-02
   &ETOT [&Type "Double"]       4.8206400000000027e-01
   &POP [&Type "Double"]       3.5134900000000080e-01
   &TRAFO [&Type "Double"]       3.9542000000000854e-02
   &DIIS [&Type "Double"]       5.4397000000000251e-02
   &SOSCF [&Type "Double"]       1.8558299999999983e-01
   &XC [&Type "Double"]       1.0803750000000005e+00
   &FOCKSTART [&Type "Double"]       2.0042000000000115e-02
   &SOLV [&Type "Double"]       4.9476799999999921e-01
   &SOLV_INIT [&Type "Double"]       1.1049700000000007e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       5.9517000000000042e-02
   &INT_DENS [&Type "Double"]       6.3795999999993303e-02
   &INT_DENSIO [&Type "Double"]       1.0895219799999998e+03
   &INT_FUNC [&Type "Double"]       5.1489999999967395e-03
   &INT_POT [&Type "Double"]       7.2345000000002102e-02
   &INT_POTIO [&Type "Double"]       2.3349999999977555e-03
   &INT_SUM [&Type "Double"]       2.6499999999929358e-04
   &SPLITRIJ [&Type "Double"]       3.0666300000000080e-01
   &COSX [&Type "Double"]       3.6850300000000011e+00
$End
$VdW_Correction
   &GeometryIndex 131
   &vdW [&Type "Double"]      -3.5513106487947671e-02
$End
$Single_Point_Data
   &GeometryIndex 131
   &FinalEnergy [&Type "Double"]      -1.9671392282441620e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 131
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7855182322338936e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7454674463491365e+01
1                                      2.9155981934480426e+00
2                                     -5.6552625190744257e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5753086583198886e+01
1                                     -1.6780161414964612e+00
2                                      7.4806669050767427e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.7015878802924789e+00
1                                      1.2375820519515814e+00
2                                      1.8254043860023170e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 132
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.559310609604    3.406196962474    2.961495854122
              C     -3.456816572698    4.940520257761    2.698542250015
              C     -1.260153363261    4.444883516374    4.096319656146
              C     -1.200215107090    2.372932015362    5.748300771738
              C     -3.309492574425    0.848195078344    6.003152323811
              C     -5.488559292442    1.357958798079    4.611751971087
              H     -7.251078127786    3.801028049487    1.884179599306
              H     -7.129250815349    0.154261002918    4.815797299525
              H     -3.491966578532    6.529541809593    1.410160639905
              H      0.479342938024    1.928438432412    6.827663129713
              H     -3.261239679254   -0.745084063653    7.282966271870
              C      0.855513653734    6.152215755706    3.755144414188
              N      2.943314211023    6.182309532248    5.292402301486
              H      3.064120571990    4.982134216236    6.777495552815
              H      3.878040758199    7.837563833461    5.519909081863
              H      0.505680057045    7.895272823106    2.741637542380
              H      2.262245533971    4.360529924551   -0.651423051259
              Cu     3.651718958015    4.669924653555    1.759493029611
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 132
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1326278876678497e-01
1                                     -2.0432324496873200e-01
2                                      2.3364918126292267e-01
3                                     -1.9892822713426117e-01
4                                     -1.3142608133981781e-01
5                                     -1.0611102565007968e-01
6                                      1.5532479977175062e-01
7                                      1.5849701192167642e-01
8                                      1.5514521006671744e-01
9                                      1.4095674801950420e-01
10                                     1.5491679307043016e-01
11                                     1.3421647557653849e-02
12                                    -2.7118126096496731e-01
13                                     3.0922127844155400e-01
14                                     3.1693391895201350e-01
15                                     1.8982742672873965e-01
16                                    -1.8128151210584598e-01
17                                     3.7862012513806675e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 132
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1583824370905482e-01
1                                     -6.2998203681921439e-02
2                                     -1.4015244105114188e-01
3                                     -7.3790773923117392e-02
4                                     -1.1538523935319223e-01
5                                     -9.4624202693200488e-02
6                                      1.5718957774716236e-01
7                                      1.5718289235961824e-01
8                                      1.6318701025134330e-01
9                                      1.5797030683432955e-01
10                                     1.5697056765090822e-01
11                                    -1.5924663362222624e-01
12                                     1.2834905594761370e-01
13                                     2.1233237366140956e-01
14                                     2.2217175543746914e-01
15                                     1.8678863230559173e-01
16                                    -1.4509860467705193e-01
17                                     3.6499217051595423e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 132
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4368026698017642e+00
1                                      1.3727083414722661e+00
2                                      9.6985604198877595e-01
3                                      1.3054528925271793e+00
4                                      9.6687393385691889e-01
5                                      1.2631645952342907e+00
6                                      1.0534374004292197e+00
7                                      1.4594182359670624e+00
8                                      9.6666092190706365e-01
9                                      1.3663356334033268e+00
10                                     9.6602332529698931e-01
11                                     9.6206859704709102e-01
12                                     1.1476674671671352e+00
13                                     9.4352789577855478e-01
14                                     6.2219694436144535e-01
15                                     8.8166403817195849e-01
16                                     8.8096637224194574e-01
17                                     3.0306669645516293e-01
18                                     8.5156056357781040e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132627887667841e+00
1                                      6.2043232449687391e+00
2                                      5.7663508187370764e+00
3                                      6.1989282271342638e+00
4                                      6.1314260813398187e+00
5                                      6.1061110256500779e+00
6                                      8.4467520022824905e-01
7                                      8.4150298807832391e-01
8                                      8.4485478993328256e-01
9                                      8.5904325198049625e-01
10                                     8.4508320692956973e-01
11                                     5.9865783524423479e+00
12                                     7.2711812609649664e+00
13                                     6.9077872155844577e-01
14                                     6.8306608104798672e-01
15                                     8.1017257327126035e-01
16                                     1.1812815121058460e+00
17                                     2.8621379874861944e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1326278876678408e-01
1                                     -2.0432324496873910e-01
2                                      2.3364918126292356e-01
3                                     -1.9892822713426384e-01
4                                     -1.3142608133981870e-01
5                                     -1.0611102565007791e-01
6                                      1.5532479977175095e-01
7                                      1.5849701192167609e-01
8                                      1.5514521006671744e-01
9                                      1.4095674801950375e-01
10                                     1.5491679307043027e-01
11                                     1.3421647557652072e-02
12                                    -2.7118126096496642e-01
13                                     3.0922127844155423e-01
14                                     3.1693391895201328e-01
15                                     1.8982742672873965e-01
16                                    -1.8128151210584598e-01
17                                     3.7862012513805610e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8763762480600281e+00
1                                      3.9952827503655941e+00
2                                      3.5263260473225415e+00
3                                      3.9394463734363336e+00
4                                      3.9148390725122191e+00
5                                      3.8868858218289031e+00
6                                      9.6331039466065715e-01
7                                      9.6103310787220231e-01
8                                      9.6847498959898204e-01
9                                      9.7608905945816649e-01
10                                     9.6408409568524800e-01
11                                     3.9460418088553055e+00
12                                     3.3230969432915884e+00
13                                     9.1453507818379398e-01
14                                     9.0692050096801990e-01
15                                     9.8129596217409720e-01
16                                     9.9724133853516661e-01
17                                     1.8991851504726966e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8763762480599393e+00
1                                      3.9952827503652948e+00
2                                      3.5263260473226499e+00
3                                      3.9394463734363203e+00
4                                      3.9148390725118842e+00
5                                      3.8868858218284830e+00
6                                      9.6331039466066892e-01
7                                      9.6103310787214402e-01
8                                      9.6847498959893397e-01
9                                      9.7608905945822078e-01
10                                     9.6408409568524500e-01
11                                     3.9460418088552585e+00
12                                     3.3230969432916915e+00
13                                     9.1453507818380364e-01
14                                     9.0692050096803678e-01
15                                     9.8129596217405557e-01
16                                     9.9724133853517083e-01
17                                     1.8991851504726753e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 132
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671033531644678e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 132
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671033531644678e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8828982549074368e+01
   &eCorr [&Type "Double"]      -3.8556292031822665e+00
   &eXC [&Type "Double"]      -9.2684611752256629e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 132
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7855822999999995e-02
   &NPoints [&Type "Integer"] 1650
   &SurfaceArea [&Type "Double"]       6.2467049758400003e+02
$End
$SCF_Timings
   &GeometryIndex 132
   &TOTAL [&Type "Double"]       9.5570970000000006e+00
   &PREP [&Type "Double"]       1.8767750000000001e+00
   &FOCK [&Type "Double"]       8.0420909999999992e+00
   &DENS [&Type "Double"]       7.9999999999998295e-02
   &ETOT [&Type "Double"]       4.6510999999999303e-02
   &POP [&Type "Double"]       4.8984600000000000e-01
   &TRAFO [&Type "Double"]       4.3604000000000198e-02
   &DIIS [&Type "Double"]       6.1485999999999930e-02
   &SOSCF [&Type "Double"]       2.9062900000000047e-01
   &XC [&Type "Double"]       1.6572350000000027e+00
   &FOCKSTART [&Type "Double"]       2.3861999999998718e-02
   &SOLV [&Type "Double"]       7.5086300000000206e-01
   &SOLV_INIT [&Type "Double"]       1.1767700000000003e-01
   &INT_BF [&Type "Double"]       9.1049999999988973e-02
   &INT_DENS [&Type "Double"]       8.8861000000004076e-02
   &INT_DENSIO [&Type "Double"]       2.0896464449999999e+03
   &INT_FUNC [&Type "Double"]       8.2519999999890459e-03
   &INT_POT [&Type "Double"]       1.0524200000001072e-01
   &INT_POTIO [&Type "Double"]       3.8339999999985608e-03
   &INT_SUM [&Type "Double"]       9.1104999999999769e-02
   &SPLITRIJ [&Type "Double"]       1.0879909999999999e+00
   &COSX [&Type "Double"]       5.0870470000000010e+00
$End
$VdW_Correction
   &GeometryIndex 132
   &vdW [&Type "Double"]      -3.5538428001733777e-02
$End
$Single_Point_Data
   &GeometryIndex 132
   &FinalEnergy [&Type "Double"]      -1.9671388915924695e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 132
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.2711604907239955e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6027731124153028e-06
1                                      4.2970868754520461e-06
2                                     -2.3562243681606078e-05
3                                     -1.5399964981431275e-05
4                                     -1.5155060064792387e-05
5                                     -6.8417446041585509e-05
6                                      1.4045493696132779e-04
7                                      3.4720284157858545e-05
8                                     -1.2037330192115627e-04
9                                     -1.9992651738838334e-05
10                                    -4.9880894372230007e-05
11                                     3.8486111535818461e-05
12                                     6.5990571890586736e-05
13                                     2.2985520873109832e-05
14                                     3.6134458155437366e-05
15                                    -1.4609102522154024e-05
16                                     1.0741691703767571e-05
17                                    -2.2383148227327702e-05
18                                     9.3122439348886543e-06
19                                    -2.2406023060412177e-05
20                                    -2.0618253741429233e-05
21                                     4.7913575498698948e-06
22                                    -1.1219543454729110e-05
23                                    -4.1232252165182060e-06
24                                     5.3119220907491644e-06
25                                    -1.8249558233466147e-05
26                                    -2.0583780219260661e-05
27                                    -5.4717162204548131e-06
28                                     5.8111741993193463e-06
29                                     1.8347776738881973e-05
30                                    -6.3255551333003492e-07
31                                     1.1463538267152498e-05
32                                     1.6222870518321634e-05
33                                     2.1589159517196701e-03
34                                    -3.2428771542590607e-03
35                                    -7.8041384508516290e-03
36                                     3.2884243469834528e-04
37                                    -1.3718775948222216e-04
38                                    -1.5393740843742159e-04
39                                     6.7579445152376994e-05
40                                     7.1524332444249024e-06
41                                     4.7345220784020177e-05
42                                     5.8167007277639836e-05
43                                     2.3567324910178650e-05
44                                     1.0212873818155559e-05
45                                     5.3914407665408252e-05
46                                    -2.1268178719919682e-05
47                                    -1.3394423031778919e-04
48                                    -1.9723158989942481e-03
49                                     3.1666363972277464e-03
50                                     8.3971471320905787e-03
51                                    -8.6325582105046769e-04
52                                     2.3086887355809821e-04
53                                    -1.9181502388683665e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 133
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.559568048728    3.406428343402    2.962167189950
              C     -3.457013334309    4.940647980161    2.698832706136
              C     -1.259957083346    4.444608200986    4.095735477043
              C     -1.199988331920    2.372821892174    5.747803339915
              C     -3.309358671731    0.848155459692    6.003085016061
              C     -5.488642020254    1.358064803249    4.612230335973
              H     -7.251554739310    3.801478301880    1.885270405890
              H     -7.129401670246    0.154527963169    4.816628639437
              H     -3.492353905543    6.529708563676    1.410501657210
              H      0.479741560792    1.928276058511    6.826856750228
              H     -3.260955669638   -0.745102465133    7.282917533407
              C      0.856210425481    6.151650358463    3.753946910772
              N      2.942389623615    6.182161086656    5.292416077410
              H      3.061661777042    4.982169755184    6.777654532972
              H      3.876178643864    7.837729987216    5.520677244643
              H      0.506342898690    7.895093492921    2.741305302815
              H      2.264368943653    4.360833994095   -0.652518244189
              Cu     3.653793563448    4.669568821711    1.759477762650
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 133
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1316910274073066e-01
1                                     -2.0428793464670036e-01
2                                      2.3296273745718743e-01
3                                     -1.9886126941461857e-01
4                                     -1.3143340342750065e-01
5                                     -1.0612762772569173e-01
6                                      1.5531053825873387e-01
7                                      1.5845625800075647e-01
8                                      1.5515170144282964e-01
9                                      1.4096216276884721e-01
10                                     1.5490179318709152e-01
11                                     1.4166462870794483e-02
12                                    -2.7123914827249695e-01
13                                     3.0915787348979040e-01
14                                     3.1690661872014081e-01
15                                     1.8978126690330188e-01
16                                    -1.8140444250289933e-01
17                                     3.7876551563074656e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 133
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1581360928322049e-01
1                                     -6.3059683050520121e-02
2                                     -1.4014837226142696e-01
3                                     -7.3845900544712073e-02
4                                     -1.1535517488939639e-01
5                                     -9.4609588750047102e-02
6                                      1.5717905509747232e-01
7                                      1.5717281535603433e-01
8                                      1.6317711121262857e-01
9                                      1.5795519350275344e-01
10                                     1.5696076911169032e-01
11                                    -1.5940406934740547e-01
12                                     1.2848134625568264e-01
13                                     2.1231522066872810e-01
14                                     2.2217172408036312e-01
15                                     1.8675859174116605e-01
16                                    -1.4504690984127322e-01
17                                     3.6511148094107071e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 133
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4367987668186402e+00
1                                      1.3727371986652870e+00
2                                      9.6984099084104047e-01
3                                      1.3055683556583442e+00
4                                      9.6687191166266584e-01
5                                      1.2632563424585306e+00
6                                      1.0533734831316237e+00
7                                      1.4593587799696275e+00
8                                      9.6664936243359245e-01
9                                      1.3663719100020753e+00
10                                     9.6601724167354774e-01
11                                     9.6210251675554637e-01
12                                     1.1475537733131251e+00
13                                     9.4367578551982945e-01
14                                     6.2160083460688043e-01
15                                     8.8172292524513574e-01
16                                     8.8099777055171036e-01
17                                     3.0316201956464095e-01
18                                     8.5144063181385088e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131691027407271e+00
1                                      6.2042879346466986e+00
2                                      5.7670372625428108e+00
3                                      6.1988612694146141e+00
4                                      6.1314334034275042e+00
5                                      6.1061276277256908e+00
6                                      8.4468946174126613e-01
7                                      8.4154374199924287e-01
8                                      8.4484829855717070e-01
9                                      8.5903783723115223e-01
10                                     8.4509820681290804e-01
11                                     5.9858335371292100e+00
12                                     7.2712391482724970e+00
13                                     6.9084212651020938e-01
14                                     6.8309338127985919e-01
15                                     8.1021873309669834e-01
16                                     1.1814044425028993e+00
17                                     2.8621234484369271e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1316910274072711e-01
1                                     -2.0428793464669859e-01
2                                      2.3296273745718921e-01
3                                     -1.9886126941461413e-01
4                                     -1.3143340342750420e-01
5                                     -1.0612762772569084e-01
6                                      1.5531053825873387e-01
7                                      1.5845625800075713e-01
8                                      1.5515170144282930e-01
9                                      1.4096216276884777e-01
10                                     1.5490179318709196e-01
11                                     1.4166462870790042e-02
12                                    -2.7123914827249695e-01
13                                     3.0915787348979062e-01
14                                     3.1690661872014081e-01
15                                     1.8978126690330166e-01
16                                    -1.8140444250289933e-01
17                                     3.7876551563072880e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8763855601824133e+00
1                                      3.9951014252655987e+00
2                                      3.5272214781545319e+00
3                                      3.9392874186415501e+00
4                                      3.9148329510994389e+00
5                                      3.8869587993167816e+00
6                                      9.6330768873464523e-01
7                                      9.6104614602364247e-01
8                                      9.6845215501551474e-01
9                                      9.7605342609232493e-01
10                                     9.6408810345367835e-01
11                                     3.9451814593543233e+00
12                                     3.3232208243766586e+00
13                                     9.1460045748146734e-01
14                                     9.0694901954276985e-01
15                                     9.8120650692019584e-01
16                                     9.9718279914408403e-01
17                                     1.8986517664752895e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8763855601825341e+00
1                                      3.9951014252657995e+00
2                                      3.5272214781549422e+00
3                                      3.9392874186421363e+00
4                                      3.9148329510993669e+00
5                                      3.8869587993165036e+00
6                                      9.6330768873470674e-01
7                                      9.6104614602359284e-01
8                                      9.6845215501554671e-01
9                                      9.7605342609246470e-01
10                                     9.6408810345365614e-01
11                                     3.9451814593542576e+00
12                                     3.3232208243764916e+00
13                                     9.1460045748144170e-01
14                                     9.0694901954275653e-01
15                                     9.8120650692019806e-01
16                                     9.9718279914408559e-01
17                                     1.8986517664752469e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 133
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671032997058478e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 133
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671032997058478e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8829034891820697e+01
   &eCorr [&Type "Double"]      -3.8556258556306271e+00
   &eXC [&Type "Double"]      -9.2684660747451318e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 133
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7863555000000005e-02
   &NPoints [&Type "Integer"] 1650
   &SurfaceArea [&Type "Double"]       6.2467466995600000e+02
$End
$SCF_Timings
   &GeometryIndex 133
   &TOTAL [&Type "Double"]       1.0069987000000001e+01
   &PREP [&Type "Double"]       1.2199659999999999e+00
   &FOCK [&Type "Double"]       8.5630320000000015e+00
   &DENS [&Type "Double"]       7.8098999999999918e-02
   &ETOT [&Type "Double"]       4.6816000000000635e-02
   &POP [&Type "Double"]       7.1557300000000090e-01
   &TRAFO [&Type "Double"]       4.2897999999999215e-02
   &DIIS [&Type "Double"]       6.7399000000000431e-02
   &SOSCF [&Type "Double"]       2.8779300000000108e-01
   &XC [&Type "Double"]       1.4411369999999999e+00
   &FOCKSTART [&Type "Double"]       5.0517999999999841e-02
   &SOLV [&Type "Double"]       7.2671199999999780e-01
   &SOLV_INIT [&Type "Double"]       1.0620199999999991e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.2009999999998815e-02
   &INT_DENS [&Type "Double"]       8.9986000000006339e-02
   &INT_DENSIO [&Type "Double"]       1.7614376349999998e+03
   &INT_FUNC [&Type "Double"]       7.7800000000047831e-03
   &INT_POT [&Type "Double"]       9.8113999999994927e-02
   &INT_POTIO [&Type "Double"]       3.0469999999955810e-03
   &INT_SUM [&Type "Double"]       1.7500199999999921e-01
   &SPLITRIJ [&Type "Double"]       4.2739799999999928e-01
   &COSX [&Type "Double"]       4.7652720000000004e+00
$End
$VdW_Correction
   &GeometryIndex 133
   &vdW [&Type "Double"]      -3.5536595446547012e-02
$End
$Single_Point_Data
   &GeometryIndex 133
   &FinalEnergy [&Type "Double"]      -1.9671388363012943e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 133
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7816701611496013e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7480874793168397e+01
1                                      2.8971518110600769e+00
2                                     -5.6820372989496288e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5753179398698475e+01
1                                     -1.6654837652945371e+00
2                                      7.4808567269071888e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.7276953944699223e+00
1                                      1.2316680457655398e+00
2                                      1.7988194279575600e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 134
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.557301878372    3.405238502294    2.959060779061
              C     -3.454296364196    4.938770668980    2.695320336609
              C     -1.257902384479    4.443359212020    4.093488185664
              C     -1.199081964188    2.372936817028    5.747308431528
              C     -3.308897430257    0.848952309086    6.002984832030
              C     -5.487500590118    1.358206029357    4.610824359913
              H     -7.248768880599    3.799794331156    1.881166209809
              H     -7.128614328919    0.155207090983    4.815547567673
              H     -3.488766854156    6.526796684809    1.405689357902
              H      0.480102939438    1.928912680647    6.827425137505
              H     -3.261374832075   -0.743259082748    7.284153470432
              C      0.858752922930    6.149702508567    3.751229382602
              N      2.945916573271    6.181269471092    5.292488983109
              H      3.065450209445    4.982700983764    6.778856020430
              H      3.880413663668    7.836600479650    5.519578941353
              H      0.509970275951    7.892500071503    2.737101482316
              H      2.234491666721    4.373371388153   -0.628876415809
              Cu     3.649301217497    4.667762451674    1.761641576194
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 134
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1315227063950672e-01
1                                     -2.0461878999600369e-01
2                                      2.3634141616429005e-01
3                                     -1.9971556789406009e-01
4                                     -1.3137716927813159e-01
5                                     -1.0661696631900064e-01
6                                      1.5516593820295466e-01
7                                      1.5828139346551340e-01
8                                      1.5494384951729279e-01
9                                      1.4081120330746177e-01
10                                     1.5475420796129269e-01
11                                     1.0992122482366362e-02
12                                    -2.7311695214045262e-01
13                                     3.0897818131295696e-01
14                                     3.1661123152341242e-01
15                                     1.8918586069448973e-01
16                                    -1.8120677249870876e-01
17                                     3.8373908413389657e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 134
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1601512656257373e-01
1                                     -6.3387428314426231e-02
2                                     -1.4026761354294148e-01
3                                     -7.4152365665508313e-02
4                                     -1.1559079137136230e-01
5                                     -9.5099342662179787e-02
6                                      1.5711710591758654e-01
7                                      1.5709036560271805e-01
8                                      1.6310298656018629e-01
9                                      1.5790071582676479e-01
10                                     1.5689432387813440e-01
11                                    -1.6043038112841757e-01
12                                     1.2693515977394387e-01
13                                     2.1206715060090708e-01
14                                     2.2188073772721784e-01
15                                     1.8665986442567395e-01
16                                    -1.4313845463255892e-01
17                                     3.6843309356691378e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 134
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4368066533939765e+00
1                                      1.3726321246920927e+00
2                                      9.6992403495307578e-01
3                                      1.3059592811694882e+00
4                                      9.6697750142801875e-01
5                                      1.2639762531085290e+00
6                                      1.0498869382620446e+00
7                                      1.4589022055842882e+00
8                                      9.6674395865875506e-01
9                                      1.3667776007066690e+00
10                                     9.6608833487776291e-01
11                                     9.6218751573487127e-01
12                                     1.1455940713759762e+00
13                                     9.4450626676843119e-01
14                                     6.2627027953365522e-01
15                                     8.8187448643216626e-01
16                                     8.8122728822341723e-01
17                                     3.0278735296022968e-01
18                                     8.4976575300119150e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131522706395032e+00
1                                      6.2046187899960046e+00
2                                      5.7636585838357135e+00
3                                      6.1997155678940628e+00
4                                      6.1313771692781316e+00
5                                      6.1066169663190006e+00
6                                      8.4483406179704590e-01
7                                      8.4171860653448616e-01
8                                      8.4505615048270721e-01
9                                      8.5918879669253867e-01
10                                     8.4524579203870742e-01
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9                                      9.7612094916019898e-01
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15                                     9.8205776247831444e-01
16                                     9.9784475266884121e-01
17                                     1.8997270606322942e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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16                                     9.9784475266882944e-01
17                                     1.8997270606322516e+00
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$DFT_Energy
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$SCF_Timings
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              H      0.511150047360    7.892224727256    2.736320461923
              H      2.239761345176    4.373953747383   -0.631007020916
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$DFT_Energy
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   &INT_POT [&Type "Double"]       8.5359999999985003e-02
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   &INT_SUM [&Type "Double"]       1.8207800000000107e-01
   &SPLITRIJ [&Type "Double"]       5.9740200000000288e-01
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$End
$VdW_Correction
   &GeometryIndex 136
   &vdW [&Type "Double"]      -3.5545985900965867e-02
$End
$Single_Point_Data
   &GeometryIndex 136
   &FinalEnergy [&Type "Double"]      -1.9671385077040968e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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                                                         0

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11                                    -4.3466153134285343e-05
12                                    -7.8562298657423998e-05
13                                    -8.7257169593910077e-06
14                                    -2.8491805782173958e-05
15                                     1.3005260290640456e-05
16                                    -4.1301736430685140e-05
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19                                    -2.3522251074298806e-05
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21                                     4.0909652568520377e-06
22                                    -1.5325125317045837e-05
23                                    -5.6734239404066662e-06
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
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              C     -5.560653515716    3.408819074162    2.965686039526
              C     -3.455665712652    4.938898168925    2.695940888399
              C     -1.256510550079    4.440139980507    4.087548709274
              C     -1.195826650416    2.368961634704    5.739321144785
              C     -3.307370955408    0.847586658834    6.000847702115
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              H     -3.491679938655    6.527418971392    1.406905958549
              H      0.486275226202    1.921101435173    6.813424267371
              H     -3.257785718084   -0.745603091311    7.280776951464
              C      0.863805866329    6.144850930033    3.741403816521
              N      2.938959614786    6.183911534661    5.295178191361
              H      3.046565819165    4.988716677748    6.784924183554
              H      3.865005167731    7.843098369633    5.527407921267
              H      0.511804478443    7.889099311929    2.731075914488
              H      2.252365411006    4.369602141300   -0.635093487456
              Cu     3.668683358353    4.664320201018    1.765202134470
$End
$SCF_Energy
   &GeometryIndex 137
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671029697341462e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 137
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671029697341462e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8829294946633667e+01
   &eCorr [&Type "Double"]      -3.8556677022320125e+00
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$End
$Solvation_Details
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   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7846495000000006e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.2436518339300005e+02
$End
$SCF_Timings
   &GeometryIndex 137
   &TOTAL [&Type "Double"]       2.1138938000000003e+01
   &PREP [&Type "Double"]       2.1997400000000003e+00
   &FOCK [&Type "Double"]       1.6964714000000001e+01
   &DENS [&Type "Double"]       1.0602000000000089e-01
   &ETOT [&Type "Double"]       4.9025999999999570e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.6537000000000717e-02
   &DIIS [&Type "Double"]       5.7171999999999557e-02
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   &XC [&Type "Double"]       8.1803489999999996e+00
   &FOCKSTART [&Type "Double"]       4.4499999999996209e-02
   &SOLV [&Type "Double"]       7.1591100000000107e-01
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   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       9.7048999999994834e-02
   &INT_DENS [&Type "Double"]       9.3263000000015417e-02
   &INT_DENSIO [&Type "Double"]       3.7849565419999990e+03
   &INT_FUNC [&Type "Double"]       8.3130000000357640e-03
   &INT_POT [&Type "Double"]       9.9420999999963122e-02
   &INT_POTIO [&Type "Double"]       3.1560000000139254e-03
   &INT_SUM [&Type "Double"]       2.5370899999999796e-01
   &SPLITRIJ [&Type "Double"]       4.3897100000000311e-01
   &COSX [&Type "Double"]       4.6361290000000013e+00
$End
$VdW_Correction
   &GeometryIndex 137
   &vdW [&Type "Double"]      -3.5543778431504865e-02
$End
$Single_Point_Data
   &GeometryIndex 137
   &FinalEnergy [&Type "Double"]      -1.9671385135125777e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 137
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.3082330896262494e-02
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5                                      2.7338237619920568e-05
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7                                     -5.5735972557319686e-05
8                                      1.8385559359892603e-04
9                                      2.6817547572275443e-05
10                                     9.4634272160640449e-05
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12                                    -7.1167260640175314e-05
13                                    -6.5190434960742789e-06
14                                    -2.1171195000769768e-05
15                                     9.8840951308621608e-06
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17                                     3.1924529152100590e-05
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20                                    -2.1912585481503139e-05
21                                     5.7928478911049440e-06
22                                    -1.1481194817172303e-05
23                                    -6.0115513389888208e-06
24                                     9.9477502228243527e-06
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 138
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              H     -3.256715897342   -0.747169424539    7.278440041365
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              H      3.864448285707    7.845835233959    5.527748777296
              H      0.510807344105    7.886874272321    2.728010859298
              H      2.249533888186    4.365076700232   -0.633980387524
              Cu     3.670396372127    4.661360999480    1.766970346279
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 138
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1338514039437708e-01
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2                                      2.3111134750426654e-01
3                                     -1.9930237637054216e-01
4                                     -1.3210304569293374e-01
5                                     -1.0644784700441789e-01
6                                      1.5512640675041167e-01
7                                      1.5825193649970859e-01
8                                      1.5498919806844924e-01
9                                      1.4119749765660172e-01
10                                     1.5470213806311639e-01
11                                     1.7080461803290703e-02
12                                    -2.7526725132110919e-01
13                                     3.0868300158163020e-01
14                                     3.1646168185514079e-01
15                                     1.8848044066702441e-01
16                                    -1.8280258514522307e-01
17                                     3.8658583226244048e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 138
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
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6                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1601596887489229e-01
1                                     -6.3750516694353720e-02
2                                     -1.4024640214109141e-01
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4                                     -1.1560282391731125e-01
5                                     -9.5281623800789639e-02
6                                      1.5709510072934030e-01
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8                                      1.6305658390646738e-01
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10                                     1.5686956072789038e-01
11                                    -1.6065078967751667e-01
12                                     1.2708859440188380e-01
13                                     2.1192384167492639e-01
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15                                     1.8640292026253813e-01
16                                    -1.4209776453598000e-01
17                                     3.6889001382211006e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4364665111972912e+00
1                                      1.3729322411071241e+00
2                                      9.6992634624739149e-01
3                                      1.3069260060857151e+00
4                                      9.6696240251942434e-01
5                                      1.2643605991716180e+00
6                                      1.0503922359038689e+00
7                                      1.4587602382467806e+00
8                                      9.6663930849337498e-01
9                                      1.3669633826619036e+00
10                                     9.6611610406013504e-01
11                                     9.6217519782157468e-01
12                                     1.1444308488457540e+00
13                                     9.4569429663795535e-01
14                                     6.2173323139260128e-01
15                                     8.8206544914535456e-01
16                                     8.8134908303711190e-01
17                                     3.0269249745403431e-01
18                                     8.4735428431122228e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133851403943771e+00
1                                      6.2033616967835759e+00
2                                      5.7688886524957308e+00
3                                      6.1993023763705395e+00
4                                      6.1321030456929346e+00
5                                      6.1064478470044179e+00
6                                      8.4487359324958777e-01
7                                      8.4174806350029052e-01
8                                      8.4501080193155009e-01
9                                      8.5880250234339894e-01
10                                     8.4529786193688383e-01
11                                     5.9829195381967111e+00
12                                     7.2752672513211074e+00
13                                     6.9131699841836958e-01
14                                     6.8353831814485944e-01
15                                     8.1151955933297537e-01
16                                     1.1828025851452231e+00
17                                     2.8613414167737563e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1338514039437708e-01
1                                     -2.0336169678357585e-01
2                                      2.3111134750426920e-01
3                                     -1.9930237637053949e-01
4                                     -1.3210304569293463e-01
5                                     -1.0644784700441789e-01
6                                      1.5512640675041223e-01
7                                      1.5825193649970948e-01
8                                      1.5498919806844991e-01
9                                      1.4119749765660106e-01
10                                     1.5470213806311617e-01
11                                     1.7080461803288927e-02
12                                    -2.7526725132110741e-01
13                                     3.0868300158163042e-01
14                                     3.1646168185514056e-01
15                                     1.8848044066702463e-01
16                                    -1.8280258514522307e-01
17                                     3.8658583226243692e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8764604076585627e+00
1                                      3.9933035353127417e+00
2                                      3.5267486660019323e+00
3                                      3.9391280019542538e+00
4                                      3.9151182705777146e+00
5                                      3.8867922061882867e+00
6                                      9.6333885309407497e-01
7                                      9.6109865078387480e-01
8                                      9.6836794447300378e-01
9                                      9.7590410754601542e-01
10                                     9.6415983536638494e-01
11                                     3.9433248908951626e+00
12                                     3.3207167976906806e+00
13                                     9.1505551754400827e-01
14                                     9.0735926654877164e-01
15                                     9.8206045370045580e-01
16                                     9.9691517474277269e-01
17                                     1.8932652036713975e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8764604076586675e+00
1                                      3.9933035353127275e+00
2                                      3.5267486660018577e+00
3                                      3.9391280019542680e+00
4                                      3.9151182705778274e+00
5                                      3.8867922061883009e+00
6                                      9.6333885309404399e-01
7                                      9.6109865078382684e-01
8                                      9.6836794447298524e-01
9                                      9.7590410754601664e-01
10                                     9.6415983536639438e-01
11                                     3.9433248908952692e+00
12                                     3.3207167976906629e+00
13                                     9.1505551754400782e-01
14                                     9.0735926654877230e-01
15                                     9.8206045370051698e-01
16                                     9.9691517474275204e-01
17                                     1.8932652036714046e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 138
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671029706461914e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 138
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671029706461914e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8828920642041879e+01
   &eCorr [&Type "Double"]      -3.8556160512599034e+00
   &eXC [&Type "Double"]      -9.2684536693301780e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 138
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7842208999999999e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.2445491254800004e+02
$End
$SCF_Timings
   &GeometryIndex 138
   &TOTAL [&Type "Double"]       9.4367369999999990e+00
   &PREP [&Type "Double"]       1.4352630000000000e+00
   &FOCK [&Type "Double"]       6.7560389999999995e+00
   &DENS [&Type "Double"]       8.1413000000000402e-02
   &ETOT [&Type "Double"]       1.5360200000000068e-01
   &POP [&Type "Double"]       3.7659900000000057e-01
   &TRAFO [&Type "Double"]       4.0893999999999764e-02
   &DIIS [&Type "Double"]       4.8216000000000037e-02
   &SOSCF [&Type "Double"]       2.7881699999999743e-01
   &XC [&Type "Double"]       1.4011979999999986e+00
   &FOCKSTART [&Type "Double"]       4.8920999999999548e-02
   &SOLV [&Type "Double"]       5.5259199999999931e-01
   &SOLV_INIT [&Type "Double"]       9.4335000000000058e-02
   &INT_BF [&Type "Double"]       6.8209999999986781e-02
   &INT_DENS [&Type "Double"]       7.0950000000006508e-02
   &INT_DENSIO [&Type "Double"]       1.6860974510000001e+03
   &INT_FUNC [&Type "Double"]       5.9499999999990116e-03
   &INT_POT [&Type "Double"]       7.3014000000009016e-02
   &INT_POTIO [&Type "Double"]       3.0069999999970953e-03
   &INT_SUM [&Type "Double"]       8.6399999999775545e-04
   &SPLITRIJ [&Type "Double"]       4.3189500000000169e-01
   &COSX [&Type "Double"]       4.5598390000000002e+00
$End
$VdW_Correction
   &GeometryIndex 138
   &vdW [&Type "Double"]      -3.5543881566208191e-02
$End
$Single_Point_Data
   &GeometryIndex 138
   &FinalEnergy [&Type "Double"]      -1.9671385145277575e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 138
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7794344941309630e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7577113783377857e+01
1                                      2.8603373189435595e+00
2                                     -5.6938064893865672e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5826444975998278e+01
1                                     -1.6288122280773631e+00
2                                      7.4668718532691880e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.7506688073795793e+00
1                                      1.2315250908661963e+00
2                                      1.7730653638826208e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 139
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.558548366339    3.408789861814    2.963249661546
              C     -3.452881200939    4.937857273858    2.692751607146
              C     -1.254000132529    4.438545546483    4.084672660395
              C     -1.194002275398    2.367764285058    5.737187892235
              C     -3.306153803916    0.847561124472    5.999376899747
              C     -5.488167954629    1.361455670150    4.614612492570
              H     -7.252482281953    3.807195067128    1.890596919291
              H     -7.131182914328    0.161895198035    4.824220503794
              H     -3.488310409370    6.525875271085    1.403103067311
              H      0.488193391170    1.919056741323    6.810805945797
              H     -3.257126237410   -0.745346734849    7.279665955594
              C      0.866214913072    6.142729947944    3.738879283835
              N      2.941883964485    6.185566592052    5.297083682732
              H      3.049499753537    4.993681532071    6.789534302853
              H      3.868669692617    7.844717077366    5.526611594145
              H      0.514394220518    7.884275288787    2.723806564093
              H      2.219923883808    4.377659217209   -0.610219119696
              Cu     3.665969719163    4.659543638027    1.769048724934
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 139
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1333108435598938e-01
1                                     -2.0368124044171942e-01
2                                      2.3443884728500120e-01
3                                     -2.0014590618591122e-01
4                                     -1.3205421735880218e-01
5                                     -1.0693658093589953e-01
6                                      1.5499183874056832e-01
7                                      1.5808017275104214e-01
8                                      1.5478460878404166e-01
9                                      1.4105405293215889e-01
10                                     1.5455929927797629e-01
11                                     1.3958018260010085e-02
12                                    -2.7724106101281887e-01
13                                     3.0849532484002617e-01
14                                     3.1616326003924788e-01
15                                     1.8791909014139052e-01
16                                    -1.8248025595037642e-01
17                                     3.9142583318939472e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 139
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1621574855051797e-01
1                                     -6.4072794903433206e-02
2                                     -1.4039761509754456e-01
3                                     -7.4753261154564044e-02
4                                     -1.1584188601645984e-01
5                                     -9.5756728120291790e-02
6                                      1.5703299079473487e-01
7                                      1.5699167713781115e-01
8                                      1.6298245686669244e-01
9                                      1.5788543565536339e-01
10                                     1.5680386669817048e-01
11                                    -1.6166366582176561e-01
12                                     1.2553152307394999e-01
13                                     2.1167365931111437e-01
14                                     2.2145962444831302e-01
15                                     1.8630164962678775e-01
16                                    -1.4010633051677823e-01
17                                     3.7214514656768927e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 139
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4364999965108796e+00
1                                      1.3729187483474128e+00
2                                      9.6997594585105740e-01
3                                      1.3072661708585216e+00
4                                      9.6707846294641786e-01
5                                      1.2650791812333180e+00
6                                      1.0468563603836063e+00
7                                      1.4582997179777863e+00
8                                      9.6674700358729915e-01
9                                      1.3673841661280479e+00
10                                     9.6618399983421654e-01
11                                     9.6224112688842589e-01
12                                     1.1422859487366521e+00
13                                     9.4653922695628379e-01
14                                     6.2634262013977127e-01
15                                     8.8224312295539709e-01
16                                     8.8160020963656560e-01
17                                     3.0230979441721301e-01
18                                     8.4566196480949229e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133310843559912e+00
1                                      6.2036812404417256e+00
2                                      5.7655611527149961e+00
3                                      6.2001459061859077e+00
4                                      6.1320542173587995e+00
5                                      6.1069365809358986e+00
6                                      8.4500816125943190e-01
7                                      8.4191982724895809e-01
8                                      8.4521539121595879e-01
9                                      8.5894594706784089e-01
10                                     8.4544070072202426e-01
11                                     5.9860419817399917e+00
12                                     7.2772410610128127e+00
13                                     6.9150467515997405e-01
14                                     6.8383673996075200e-01
15                                     8.1208090985860903e-01
16                                     1.1824802559503764e+00
17                                     2.8608574166810602e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1333108435599115e-01
1                                     -2.0368124044172564e-01
2                                      2.3443884728500386e-01
3                                     -2.0014590618590766e-01
4                                     -1.3205421735879952e-01
5                                     -1.0693658093589864e-01
6                                      1.5499183874056810e-01
7                                      1.5808017275104191e-01
8                                      1.5478460878404121e-01
9                                      1.4105405293215911e-01
10                                     1.5455929927797574e-01
11                                     1.3958018260008309e-02
12                                    -2.7724106101281265e-01
13                                     3.0849532484002595e-01
14                                     3.1616326003924800e-01
15                                     1.8791909014139097e-01
16                                    -1.8248025595037642e-01
17                                     3.9142583318939828e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8763467988718396e+00
1                                      3.9936630585694139e+00
2                                      3.5195301585396717e+00
3                                      3.9400558085906594e+00
4                                      3.9148855990512619e+00
5                                      3.8869259511251100e+00
6                                      9.6335733933780276e-01
7                                      9.6113896539354204e-01
8                                      9.6844700659289251e-01
9                                      9.7594885808130583e-01
10                                     9.6418334876387524e-01
11                                     3.9454649224675542e+00
12                                     3.3184754744280642e+00
13                                     9.1521944763460283e-01
14                                     9.0759635555608720e-01
15                                     9.8289178631165763e-01
16                                     9.9758416985153131e-01
17                                     1.8941801956345685e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8763467988718725e+00
1                                      3.9936630585694957e+00
2                                      3.5195301585396228e+00
3                                      3.9400558085908468e+00
4                                      3.9148855990513978e+00
5                                      3.8869259511252183e+00
6                                      9.6335733933783940e-01
7                                      9.6113896539357757e-01
8                                      9.6844700659294314e-01
9                                      9.7594885808139320e-01
10                                     9.6418334876391398e-01
11                                     3.9454649224676590e+00
12                                     3.3184754744283200e+00
13                                     9.1521944763462715e-01
14                                     9.0759635555611240e-01
15                                     9.8289178631172613e-01
16                                     9.9758416985153642e-01
17                                     1.8941801956346538e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 139
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671025814359152e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 139
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671025814359152e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8829673083068954e+01
   &eCorr [&Type "Double"]      -3.8557692853380807e+00
   &eXC [&Type "Double"]      -9.2685442368407038e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 139
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7780341000000007e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.2407495864800001e+02
$End
$SCF_Timings
   &GeometryIndex 139
   &TOTAL [&Type "Double"]       1.1330769000000000e+01
   &PREP [&Type "Double"]       2.1126809999999998e+00
   &FOCK [&Type "Double"]       8.8794540000000026e+00
   &DENS [&Type "Double"]       1.6987999999999914e-01
   &ETOT [&Type "Double"]       8.2062999999998887e-02
   &POP [&Type "Double"]       3.8075000000000081e-01
   &TRAFO [&Type "Double"]       3.9018999999999693e-02
   &DIIS [&Type "Double"]       5.5517000000000039e-02
   &SOSCF [&Type "Double"]       4.0924900000000131e-01
   &XC [&Type "Double"]       1.9709229999999991e+00
   &FOCKSTART [&Type "Double"]       2.9088000000000669e-02
   &SOLV [&Type "Double"]       8.7461899999999781e-01
   &SOLV_INIT [&Type "Double"]       1.1714799999999981e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.0460199999999764e-01
   &INT_DENS [&Type "Double"]       1.0257199999999322e-01
   &INT_DENSIO [&Type "Double"]       2.9924816540000002e+03
   &INT_FUNC [&Type "Double"]       9.3360000000153320e-03
   &INT_POT [&Type "Double"]       1.0016800000001336e-01
   &INT_POTIO [&Type "Double"]       4.1270000000022122e-03
   &INT_SUM [&Type "Double"]       8.5799999999824905e-04
   &SPLITRIJ [&Type "Double"]       1.3186840000000024e+00
   &COSX [&Type "Double"]       5.5726990000000036e+00
$End
$VdW_Correction
   &GeometryIndex 139
   &vdW [&Type "Double"]      -3.5569025575266533e-02
$End
$Single_Point_Data
   &GeometryIndex 139
   &FinalEnergy [&Type "Double"]      -1.9671381504614906e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 139
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.3632621490374022e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.3405643572201903e-05
1                                     -7.3436211164982208e-07
2                                     -1.8833368974974747e-05
3                                     -1.0732710107827091e-05
4                                      1.3429678976369319e-06
5                                     -9.3315404839903934e-05
6                                      1.1675122522809752e-04
7                                      1.0321951742473503e-04
8                                     -1.6010207711631707e-04
9                                     -7.1253113089711929e-07
10                                    -4.9951755144425516e-05
11                                     4.3967342714886100e-05
12                                     7.6175146901125482e-05
13                                     2.1814768932808585e-05
14                                     4.4594472075510180e-05
15                                    -1.0235865134803354e-05
16                                     2.0994010109144569e-05
17                                    -3.0983364877077484e-05
18                                     1.4131038313984978e-05
19                                    -2.1514768721661255e-05
20                                    -2.0951796850408693e-05
21                                     6.2998709218508068e-06
22                                    -5.4519592663288181e-06
23                                    -5.4676536053561548e-06
24                                     1.0800408872980874e-06
25                                    -1.9870158733226146e-05
26                                    -1.8817560157092633e-05
27                                    -1.7586456476587585e-05
28                                    -1.7359302602506577e-05
29                                     2.3005305633207857e-05
30                                     7.2263943586362598e-06
31                                     1.6212769260568372e-05
32                                     1.4606169092522470e-05
33                                     2.2213877081952798e-03
34                                    -3.5773088494099933e-03
35                                    -8.5074143059790160e-03
36                                     5.3544189121480887e-04
37                                    -1.3703434006048966e-04
38                                    -2.4401451789491518e-05
39                                     7.3844690518039063e-05
40                                     1.5239774413895160e-05
41                                     6.8836643743848175e-05
42                                     7.0549315145981297e-05
43                                     2.1743517230558471e-05
44                                     3.4113174158700485e-05
45                                    -3.4206127724410696e-05
46                                    -3.4407733035604789e-05
47                                    -1.4082976286948205e-04
48                                    -2.0950657786445999e-03
49                                     3.3479108194212253e-03
50                                     8.8729430653414453e-03
51                                    -9.4094231224797027e-04
52                                     3.1515498735535264e-04
53                                    -8.0949473810687381e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 140
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.558861960847    3.408969347172    2.964064527075
              C     -3.453200337088    4.938031687811    2.693202530991
              C     -1.253840472052    4.438371586934    4.084093684206
              C     -1.193812701046    2.367859104906    5.736787993158
              C     -3.305975579194    0.847558556773    5.999388444754
              C     -5.488218781960    1.361444562687    4.615163148728
              H     -7.253060952686    3.807563964268    1.891876050210
              H     -7.131218959103    0.161902487133    4.825069928720
              H     -3.488876117571    6.526077170370    1.403581468082
              H      0.488607158093    1.919359354275    6.810133785172
              H     -3.256751025111   -0.745334195972    7.279705402188
              C      0.867017086680    6.142224132921    3.737497081605
              N      2.940548638152    6.185131088601    5.296925589439
              H      3.046153402738    4.993430864537    6.789507843976
              H      3.866581241231    7.844462223643    5.527244252554
              H      0.515885711989    7.884268136047    2.723273317462
              H      2.222762612843    4.378851470720   -0.611655702403
              Cu     3.668154996495    4.658651055189    1.769129292405
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 140
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1325514839715467e-01
1                                     -2.0362717853577816e-01
2                                      2.3375886004669866e-01
3                                     -2.0008189497984041e-01
4                                     -1.3207492821376476e-01
5                                     -1.0704321404983475e-01
6                                      1.5498255843824249e-01
7                                      1.5807376971289844e-01
8                                      1.5479703177107274e-01
9                                      1.4102128832306282e-01
10                                     1.5455920187503702e-01
11                                     1.4523040767007167e-02
12                                    -2.7702187670864120e-01
13                                     3.0840831210531150e-01
14                                     3.1612844311194555e-01
15                                     1.8787951324460561e-01
16                                    -1.8265396880551954e-01
17                                     3.9162619029477241e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 140
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1621975380153149e-01
1                                     -6.4135349672787889e-02
2                                     -1.4035375919351178e-01
3                                     -7.4824349966267079e-02
4                                     -1.1584573989632840e-01
5                                     -9.5798545837675775e-02
6                                      1.5703037010894694e-01
7                                      1.5699193257240340e-01
8                                      1.6297586122871954e-01
9                                      1.5786957265202084e-01
10                                     1.5680379191768390e-01
11                                    -1.6187896329676210e-01
12                                     1.2578075400863753e-01
13                                     2.1165513305735328e-01
14                                     2.2146968139195378e-01
15                                     1.8626431550999156e-01
16                                    -1.4006721068604500e-01
17                                     3.7228225990328667e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 140
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4364572297560112e+00
1                                      1.3728744215540289e+00
2                                      9.6998522851562041e-01
3                                      1.3074126019699022e+00
4                                      9.6707844298501677e-01
5                                      1.2651094946448347e+00
6                                      1.0467807438940304e+00
7                                      1.4581900673673935e+00
8                                      9.6676688920632481e-01
9                                      1.3674690573780395e+00
10                                     9.6617531366684661e-01
11                                     9.6225532392954227e-01
12                                     1.1425460517146340e+00
13                                     9.4666846132615634e-01
14                                     6.2570554663352174e-01
15                                     8.8229427683096495e-01
16                                     8.8161083282579134e-01
17                                     3.0235237356612588e-01
18                                     8.4554022441744014e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132551483971573e+00
1                                      6.2036271785357808e+00
2                                      5.7662411399533013e+00
3                                      6.2000818949798404e+00
4                                      6.1320749282137692e+00
5                                      6.1070432140498312e+00
6                                      8.4501744156175751e-01
7                                      8.4192623028710134e-01
8                                      8.4520296822892704e-01
9                                      8.5897871167693740e-01
10                                     8.4544079812496276e-01
11                                     5.9854769592329937e+00
12                                     7.2770218767086456e+00
13                                     6.9159168789468817e-01
14                                     6.8387155688805445e-01
15                                     8.1212048675539461e-01
16                                     1.1826539688055200e+00
17                                     2.8608373809705245e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1325514839715733e-01
1                                     -2.0362717853578083e-01
2                                      2.3375886004669866e-01
3                                     -2.0008189497984041e-01
4                                     -1.3207492821376920e-01
5                                     -1.0704321404983119e-01
6                                      1.5498255843824249e-01
7                                      1.5807376971289866e-01
8                                      1.5479703177107296e-01
9                                      1.4102128832306260e-01
10                                     1.5455920187503724e-01
11                                     1.4523040767006279e-02
12                                    -2.7702187670864564e-01
13                                     3.0840831210531183e-01
14                                     3.1612844311194555e-01
15                                     1.8787951324460539e-01
16                                    -1.8265396880551998e-01
17                                     3.9162619029475465e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8762385166481224e+00
1                                      3.9934462874065240e+00
2                                      3.5203040603208837e+00
3                                      3.9397915726486126e+00
4                                      3.9148856568713599e+00
5                                      3.8869406675548417e+00
6                                      9.6335405118070261e-01
7                                      9.6114533615606201e-01
8                                      9.6840994204700226e-01
9                                      9.7593400303013356e-01
10                                     9.6418041102372021e-01
11                                     3.9447725197093195e+00
12                                     3.3188436681650852e+00
13                                     9.1530077787273312e-01
14                                     9.0762836039860106e-01
15                                     9.8281502279214517e-01
16                                     9.9752796370948094e-01
17                                     1.8934942817412690e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8762385166481383e+00
1                                      3.9934462874066661e+00
2                                      3.5203040603209192e+00
3                                      3.9397915726483976e+00
4                                      3.9148856568711352e+00
5                                      3.8869406675546454e+00
6                                      9.6335405118071338e-01
7                                      9.6114533615600695e-01
8                                      9.6840994204701469e-01
9                                      9.7593400303011468e-01
10                                     9.6418041102371188e-01
11                                     3.9447725197095052e+00
12                                     3.3188436681651492e+00
13                                     9.1530077787272957e-01
14                                     9.0762836039861305e-01
15                                     9.8281502279222033e-01
16                                     9.9752796370947117e-01
17                                     1.8934942817412832e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 140
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671025978655164e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 140
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671025978655164e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8829854885257078e+01
   &eCorr [&Type "Double"]      -3.8557730787119433e+00
   &eXC [&Type "Double"]      -9.2685627963969026e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 140
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7797232999999997e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.2407792096599997e+02
$End
$SCF_Timings
   &GeometryIndex 140
   &TOTAL [&Type "Double"]       9.5779839999999989e+00
   &PREP [&Type "Double"]       1.4193370000000001e+00
   &FOCK [&Type "Double"]       8.0619219999999991e+00
   &DENS [&Type "Double"]       1.0229600000000083e-01
   &ETOT [&Type "Double"]       5.6423999999999364e-02
   &POP [&Type "Double"]       5.3432600000000008e-01
   &TRAFO [&Type "Double"]       9.2050999999999661e-02
   &DIIS [&Type "Double"]       5.5687999999999960e-02
   &SOSCF [&Type "Double"]       3.5802400000000212e-01
   &XC [&Type "Double"]       1.6589720000000012e+00
   &FOCKSTART [&Type "Double"]       2.8502999999998835e-02
   &SOLV [&Type "Double"]       7.7809299999999793e-01
   &SOLV_INIT [&Type "Double"]       9.7596999999999934e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       9.8917999999978079e-02
   &INT_DENS [&Type "Double"]       1.0093500000000333e-01
   &INT_DENSIO [&Type "Double"]       2.1831910859999998e+03
   &INT_FUNC [&Type "Double"]       8.4119999999914263e-03
   &INT_POT [&Type "Double"]       9.9599000000005766e-02
   &INT_POTIO [&Type "Double"]       4.1880000000031892e-03
   &INT_SUM [&Type "Double"]       7.9258000000000717e-02
   &SPLITRIJ [&Type "Double"]       4.8705299999999840e-01
   &COSX [&Type "Double"]       5.0861209999999986e+00
$End
$VdW_Correction
   &GeometryIndex 140
   &vdW [&Type "Double"]      -3.5567459064183918e-02
$End
$Single_Point_Data
   &GeometryIndex 140
   &FinalEnergy [&Type "Double"]      -1.9671381653245805e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 140
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7765769674667697e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7603206310269666e+01
1                                      2.8397708779517910e+00
2                                     -5.7202868276492884e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5826766361173524e+01
1                                     -1.6141517371184504e+00
2                                      7.4671407096741147e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.7764399490961420e+00
1                                      1.2256191408333406e+00
2                                      1.7468538820248263e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 141
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.556670230719    3.407793102396    2.961012296883
              C     -3.450560382292    4.936162273469    2.689721708481
              C     -1.251835304736    4.437113585511    4.081836612670
              C     -1.192924125242    2.367950728196    5.736262583712
              C     -3.305529823035    0.848337658641    5.999281410262
              C     -5.487121297447    1.361586880158    4.613792598166
              H     -7.250370896603    3.805907258300    1.887857784104
              H     -7.130473368774    0.162586719087    4.824041849314
              H     -3.485389505931    6.523182265917    1.398814430474
              H      0.488973201791    1.919956994918    6.810638861017
              H     -3.257161536533   -0.743519339654    7.280919911658
              C      0.869507282640    6.140261492424    3.734743974001
              N      2.944061109315    6.184236751868    5.296914345322
              H      3.049951001312    4.993954319684    6.790608412680
              H      3.870800308987    7.843337109701    5.526054659834
              H      0.519433102250    7.881664917871    2.719053937182
              H      2.193463932887    4.391470162124   -0.587721466428
              Cu     3.663740493691    4.656839717403    1.771154728989
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 141
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1325707977580812e-01
1                                     -2.0383566244083973e-01
2                                      2.3706576427690518e-01
3                                     -2.0093392403560451e-01
4                                     -1.3199664824260893e-01
5                                     -1.0755046732980844e-01
6                                      1.5485135195606903e-01
7                                      1.5789802840892220e-01
8                                      1.5458478904818884e-01
9                                      1.4087865892872387e-01
10                                     1.5441923030526938e-01
11                                     1.1257273187255556e-02
12                                    -2.7896787790992406e-01
13                                     3.0821898498531719e-01
14                                     3.1582973552249816e-01
15                                     1.8736458927522270e-01
16                                    -1.8227724210431284e-01
17                                     3.9645049594438930e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 141
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1642087117633260e-01
1                                     -6.4465565523021517e-02
2                                     -1.4048940821426381e-01
3                                     -7.5131742356143505e-02
4                                     -1.1608461611372700e-01
5                                     -9.6281875692812768e-02
6                                      1.5696816849087414e-01
7                                      1.5690895455127296e-01
8                                      1.6290102907883064e-01
9                                      1.5781544611048126e-01
10                                     1.5673769411438077e-01
11                                    -1.6291795765974282e-01
12                                     1.2423308322308202e-01
13                                     2.1140486390869540e-01
14                                     2.2117613564154637e-01
15                                     1.8616565695748599e-01
16                                    -1.3802712805855744e-01
17                                     3.7550813271779759e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 141
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4364797616896858e+00
1                                      1.3728282969635339e+00
2                                      9.7003869600484383e-01
3                                      1.3077535725955263e+00
4                                      9.6719580270861782e-01
5                                      1.2658192040963041e+00
6                                      1.0432384162635679e+00
7                                      1.4577315404641147e+00
8                                      9.6687406305118218e-01
9                                      1.3678950141196859e+00
10                                     9.6623306325893565e-01
11                                     9.6233709189918448e-01
12                                     1.1404046141088695e+00
13                                     9.4752074225651750e-01
14                                     6.3027215833683936e-01
15                                     8.8247088989612144e-01
16                                     8.8186238385454652e-01
17                                     3.0194960149730421e-01
18                                     8.4382781819971675e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132570797758117e+00
1                                      6.2038356624408406e+00
2                                      5.7629342357230913e+00
3                                      6.2009339240356063e+00
4                                      6.1319966482426125e+00
5                                      6.1075504673298102e+00
6                                      8.4514864804393119e-01
7                                      8.4210197159107769e-01
8                                      8.4541521095181127e-01
9                                      8.5912134107127569e-01
10                                     8.4558076969473084e-01
11                                     5.9887427268127427e+00
12                                     7.2789678779099196e+00
13                                     6.9178101501468259e-01
14                                     6.8417026447750162e-01
15                                     8.1263541072477752e-01
16                                     1.1822772421043131e+00
17                                     2.8603549504055604e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1325707977581168e-01
1                                     -2.0383566244084061e-01
2                                      2.3706576427690873e-01
3                                     -2.0093392403560628e-01
4                                     -1.3199664824261248e-01
5                                     -1.0755046732981022e-01
6                                      1.5485135195606881e-01
7                                      1.5789802840892231e-01
8                                      1.5458478904818873e-01
9                                      1.4087865892872431e-01
10                                     1.5441923030526916e-01
11                                     1.1257273187257333e-02
12                                    -2.7896787790991961e-01
13                                     3.0821898498531741e-01
14                                     3.1582973552249838e-01
15                                     1.8736458927522248e-01
16                                    -1.8227724210431306e-01
17                                     3.9645049594439641e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8760913414728044e+00
1                                      3.9937309240871262e+00
2                                      3.5131306620097895e+00
3                                      3.9407132399360822e+00
4                                      3.9146545073675121e+00
5                                      3.8870602858920584e+00
6                                      9.6337025152844347e-01
7                                      9.6118716901985213e-01
8                                      9.6848017236329409e-01
9                                      9.7598151373494690e-01
10                                     9.6420153719453583e-01
11                                     3.9470079930962072e+00
12                                     3.3165985128325257e+00
13                                     9.1546490080909737e-01
14                                     9.0786246819831395e-01
15                                     9.8361646996600982e-01
16                                     9.9820057621813252e-01
17                                     1.8943074811934579e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8760913414727538e+00
1                                      3.9937309240870063e+00
2                                      3.5131306620098250e+00
3                                      3.9407132399361764e+00
4                                      3.9146545073674357e+00
5                                      3.8870602858919847e+00
6                                      9.6337025152842459e-01
7                                      9.6118716901980317e-01
8                                      9.6848017236326289e-01
9                                      9.7598151373500075e-01
10                                     9.6420153719455226e-01
11                                     3.9470079930964195e+00
12                                     3.3165985128327087e+00
13                                     9.1546490080912224e-01
14                                     9.0786246819832062e-01
15                                     9.8361646996603902e-01
16                                     9.9820057621816605e-01
17                                     1.8943074811934508e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 141
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671021919477810e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 141
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671021919477810e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8830609457923657e+01
   &eCorr [&Type "Double"]      -3.8559269819022353e+00
   &eXC [&Type "Double"]      -9.2686536439825886e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 141
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7738647999999997e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.2372009683800002e+02
$End
$SCF_Timings
   &GeometryIndex 141
   &TOTAL [&Type "Double"]       1.9374120000000001e+01
   &PREP [&Type "Double"]       3.8460009999999998e+00
   &FOCK [&Type "Double"]       1.6745909000000001e+01
   &DENS [&Type "Double"]       1.1976099999999690e-01
   &ETOT [&Type "Double"]       6.3357999999997361e-02
   &POP [&Type "Double"]       5.3716200000000214e-01
   &TRAFO [&Type "Double"]       4.4016000000002720e-02
   &DIIS [&Type "Double"]       5.7217999999999769e-02
   &SOSCF [&Type "Double"]       1.2943400000000036e+00
   &XC [&Type "Double"]       5.4632489999999976e+00
   &FOCKSTART [&Type "Double"]       3.0230000000000423e-02
   &SOLV [&Type "Double"]       1.0671650000000001e+00
   &SOLV_INIT [&Type "Double"]       9.4725600000000032e-01
   &INT_BF [&Type "Double"]       1.3444400000001000e-01
   &INT_DENS [&Type "Double"]       1.2048899999998675e-01
   &INT_DENSIO [&Type "Double"]       5.7489994280000001e+03
   &INT_FUNC [&Type "Double"]       1.1242999999986125e-02
   &INT_POT [&Type "Double"]       1.2480600000000397e-01
   &INT_POTIO [&Type "Double"]       4.2730000000164026e-03
   &INT_SUM [&Type "Double"]       7.6399999999932078e-04
   &SPLITRIJ [&Type "Double"]       1.2993479999999993e+00
   &COSX [&Type "Double"]       7.2393879999999964e+00
$End
$VdW_Correction
   &GeometryIndex 141
   &vdW [&Type "Double"]      -3.5592563820668652e-02
$End
$Single_Point_Data
   &GeometryIndex 141
   &FinalEnergy [&Type "Double"]      -1.9671377845116017e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 141
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4493132552451280e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.7713107868430047e-05
1                                     -7.9372940276170938e-06
2                                     -2.1323664671697075e-05
3                                     -5.1894198071244114e-05
4                                      2.4820939375159090e-05
5                                     -1.2450103472175019e-04
6                                      3.8365973900528872e-04
7                                      1.2102996797356610e-04
8                                     -3.0528550151547778e-04
9                                     -4.7860185503578311e-05
10                                    -1.3002769079596509e-04
11                                     1.0545366086269631e-04
12                                     1.2959711795036927e-04
13                                     2.9689426140648437e-05
14                                     5.4261250211287888e-05
15                                    -1.3413724246070385e-05
16                                     4.7214181471760401e-05
17                                    -5.4801317934542916e-05
18                                     1.4908526575859522e-05
19                                    -2.4868138874428626e-05
20                                    -2.1661361160093688e-05
21                                     4.6374550612474086e-06
22                                    -5.9800138457765967e-06
23                                    -3.3762466858370030e-06
24                                     3.3369879693459785e-06
25                                    -1.8929358665156814e-05
26                                    -1.5718788538826101e-05
27                                    -1.5868244729560650e-05
28                                    -3.4110116006627438e-06
29                                     1.9239415044903390e-05
30                                     1.1498119148441287e-06
31                                     1.5238448299058729e-05
32                                     1.2723128387932955e-05
33                                     2.0065119821799779e-03
34                                    -3.7132788609639347e-03
35                                    -8.7066252842855178e-03
36                                     5.9853973300644182e-04
37                                    -2.1900326432177015e-04
38                                    -1.5459781338599966e-04
39                                     1.4695269936260260e-04
40                                     8.9826066121702613e-06
41                                     5.7415778655720636e-05
42                                     1.1887814662539243e-04
43                                    -5.6507301480814562e-06
44                                     6.1939200350276684e-06
45                                     9.8345017482929310e-05
46                                    -8.2606788693257664e-05
47                                    -2.6363379860094616e-04
48                                    -1.7359719929812532e-03
49                                     3.5327944546181289e-03
50                                     9.8506581172543399e-03
51                                    -1.6237957441009334e-03
52                                     4.3192304156909801e-04
53                                    -4.3442060003198539e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 142
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.557532368232    3.408367960753    2.962706559825
              C     -3.451110011576    4.936134551984    2.690055260757
              C     -1.251584049608    4.436424389594    4.080368621194
              C     -1.192349990206    2.367466318590    5.734714209236
              C     -3.305246511571    0.848206536816    5.999105465323
              C     -5.487570940789    1.361958213634    4.615223194207
              H     -7.251871573636    3.807161971903    1.890783238653
              H     -7.131103595570    0.163378526378    4.826484049451
              H     -3.486375774067    6.523189398656    1.399183783070
              H      0.490146493661    1.919159878941    6.808031893222
              H     -3.256398217195   -0.743684894590    7.280701582996
              C      0.870917014746    6.139095402055    3.731962482802
              N      2.941906330073    6.183996266143    5.296983665808
              H      3.044316535119    4.994146545649    6.791109663687
              H      3.866679134902    7.843840446494    5.527798598036
              H      0.521024948960    7.881410112156    2.717991822018
              H      2.199570273507    4.392546715830   -0.589968472639
              Cu     3.668476263043    4.656024257027    1.771753020677
$End
$SCF_Energy
   &GeometryIndex 142
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671022519259852e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 142
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671022519259852e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8830624748727729e+01
   &eCorr [&Type "Double"]      -3.8559175850258711e+00
   &eXC [&Type "Double"]      -9.2686542333753607e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 142
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7759972000000001e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.2372973556299996e+02
$End
$SCF_Timings
   &GeometryIndex 142
   &TOTAL [&Type "Double"]       7.1024089999999998e+00
   &PREP [&Type "Double"]       1.5416930000000000e+00
   &FOCK [&Type "Double"]       5.4960729999999991e+00
   &DENS [&Type "Double"]       6.0130999999999268e-02
   &ETOT [&Type "Double"]       3.2572000000000045e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.3129000000000417e-02
   &DIIS [&Type "Double"]       5.6477000000000110e-02
   &SOSCF [&Type "Double"]       1.7985100000000065e-01
   &XC [&Type "Double"]       1.2494999999999998e+00
   &FOCKSTART [&Type "Double"]       2.6089000000000251e-02
   &SOLV [&Type "Double"]       4.7265999999999941e-01
   &SOLV_INIT [&Type "Double"]       1.2094400000000016e-01
   &INT_BF [&Type "Double"]       6.0950999999992650e-02
   &INT_DENS [&Type "Double"]       5.9492000000006318e-02
   &INT_DENSIO [&Type "Double"]       1.1039942679999999e+03
   &INT_FUNC [&Type "Double"]       5.4069999999906138e-03
   &INT_POT [&Type "Double"]       6.9424999999999404e-02
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   &SurfaceArea [&Type "Double"]       6.2395812998300005e+02
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$SCF_Timings
   &GeometryIndex 145
   &TOTAL [&Type "Double"]       1.3294447000000000e+01
   &PREP [&Type "Double"]       2.2119339999999998e+00
   &FOCK [&Type "Double"]       1.1939349000000000e+01
   &DENS [&Type "Double"]       7.5388000000000233e-02
   &ETOT [&Type "Double"]       4.5420000000000904e-02
   &TRAFO [&Type "Double"]       3.9716999999999558e-02
   &DIIS [&Type "Double"]       5.4000000000000270e-02
   &SOSCF [&Type "Double"]       2.5560700000000214e-01
   &XC [&Type "Double"]       5.0477669999999994e+00
   &FOCKSTART [&Type "Double"]       2.6622000000001478e-02
   &SOLV [&Type "Double"]       5.6567699999999821e-01
   &SOLV_INIT [&Type "Double"]       1.0036000000000023e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.2826000000010929e-02
   &INT_DENS [&Type "Double"]       6.3130999999986059e-02
   &INT_DENSIO [&Type "Double"]       3.0095221170000000e+03
   &INT_FUNC [&Type "Double"]       6.1160000000084480e-03
   &INT_POT [&Type "Double"]       6.3410999999999440e-02
   &INT_POTIO [&Type "Double"]       2.6239999999937424e-03
   &INT_SUM [&Type "Double"]       1.6975599999999780e-01
   &SPLITRIJ [&Type "Double"]       4.2496499999999804e-01
   &COSX [&Type "Double"]       5.3815510000000017e+00
$End
$VdW_Correction
   &GeometryIndex 145
   &vdW [&Type "Double"]      -3.5574691503644146e-02
$End
$Single_Point_Data
   &GeometryIndex 145
   &FinalEnergy [&Type "Double"]      -1.9671378260779932e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 145
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.3648352054049644e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.5770455869252957e-06
1                                     -8.7630807728350306e-06
2                                     -1.8881783802849120e-05
3                                      3.0920240086145987e-05
4                                     -9.1209587667390499e-06
5                                      3.9572021440121712e-06
6                                     -1.8730564229945030e-04
7                                      2.6954414459247819e-05
8                                      7.4093294632260142e-05
9                                      4.1536155953120430e-05
10                                     7.2119740126874222e-05
11                                    -2.2521051841392409e-05
12                                    -2.8098956410932765e-05
13                                    -3.8768324807246968e-06
14                                     5.8518317839966285e-06
15                                     4.9120736940035190e-06
16                                    -2.3217985523048468e-05
17                                     5.8809937252789213e-06
18                                     9.5366670485053377e-06
19                                    -1.9704711478089165e-05
20                                    -2.1110650973361688e-05
21                                     2.1934355085420686e-06
22                                    -6.1378420241491082e-06
23                                    -3.7562906137254969e-06
24                                     3.9049386345404221e-06
25                                    -1.8969705785772112e-05
26                                    -2.1182438707283895e-05
27                                    -1.1698594145687438e-05
28                                    -6.1835567359043312e-06
29                                     2.0594375841875606e-05
30                                     6.2651912555848202e-06
31                                     1.0721112708093043e-05
32                                     1.4772445544015636e-05
33                                     2.9188339700681755e-03
34                                    -3.6215203707185865e-03
35                                    -8.8137660887600000e-03
36                                     2.3637154940731308e-04
37                                    -6.5347072754412517e-05
38                                    -5.8658994573461951e-05
39                                    -5.3672739548682815e-05
40                                     4.2766663101639370e-05
41                                     3.2243618195330426e-05
42                                    -5.1669553685330531e-05
43                                     3.0114986380192236e-05
44                                     5.0373924488965566e-05
45                                    -1.2105818090803332e-04
46                                     2.8427608992233680e-05
47                                     7.1149851857630936e-05
48                                    -2.6266163887757555e-03
49                                     3.3566540717394860e-03
50                                     8.2702792558289467e-03
51                                    -1.7593123903076853e-04
52                                     2.1508318276514273e-04
53                                     4.1068039819864210e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 146
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.560505474346    3.413536063187    2.969210721523
              C     -3.452337429605    4.938365007290    2.691693200504
              C     -1.249972509241    4.433936979881    4.075190160767
              C     -1.188080894897    2.361927518070    5.725313488170
              C     -3.302324677896    0.845225301869    5.994163738207
              C     -5.488528580413    1.364680237703    4.618509009835
              H     -7.257588923720    3.816637452254    1.903248606321
              H     -7.133252004786    0.168349490149    4.833166697273
              H     -3.489526754450    6.527301294706    1.403179560165
              H      0.497935619602    1.908110742946    6.790897061069
              H     -3.251121203145   -0.749324162683    7.272367461338
              C      0.873827329329    6.136077586935    3.725655653201
              N      2.934720881868    6.191689090196    5.302507954822
              H      3.028118321664    5.008646695393    6.802599873760
              H      3.855026503276    7.854136117338    5.532113977307
              H      0.521557511051    7.874816525054    2.706431077883
              H      2.208096559304    4.379426317525   -0.590446794789
              Cu     3.685849687967    4.645284340202    1.779187190965
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 146
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1339907901684843e-01
1                                     -2.0240609817569055e-01
2                                      2.3257857703144325e-01
3                                     -2.0081395527624402e-01
4                                     -1.3259189238141822e-01
5                                     -1.0734485013042772e-01
6                                      1.5481972949748990e-01
7                                      1.5785208712729304e-01
8                                      1.5466487510122851e-01
9                                      1.4140955955444590e-01
10                                     1.5437503818575848e-01
11                                     1.6856216228653409e-02
12                                    -2.8118526467677718e-01
13                                     3.0797298362917358e-01
14                                     3.1570431385849107e-01
15                                     1.8670887732534336e-01
16                                    -1.8453130905814064e-01
17                                     3.9933019117682278e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 146
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1640460010889164e-01
1                                     -6.4749980753123992e-02
2                                     -1.4055750477858275e-01
3                                     -7.5357957678227727e-02
4                                     -1.1608340682594864e-01
5                                     -9.6391147504990116e-02
6                                      1.5695102967490648e-01
7                                      1.5689742091556247e-01
8                                      1.6285889706774481e-01
9                                      1.5789286698923943e-01
10                                     1.5672035549452468e-01
11                                    -1.6266705098422474e-01
12                                     1.2453465371110539e-01
13                                     2.1129000357068750e-01
14                                     2.2105035536816420e-01
15                                     1.8588821498014563e-01
16                                    -1.3717701505795588e-01
17                                     3.7530486592046941e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 146
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4360627749215469e+00
1                                      1.3731960630662150e+00
2                                      9.7002931582915608e-01
3                                      1.3087294617783722e+00
4                                      9.6713823511267660e-01
5                                      1.2660843565735258e+00
6                                      1.0440501766996642e+00
7                                      1.4578392517213479e+00
8                                      9.6670225962936773e-01
9                                      1.3678607826680327e+00
10                                     9.6627832458921259e-01
11                                     9.6237317883969620e-01
12                                     1.1401254002604506e+00
13                                     9.4844607651977086e-01
14                                     6.2509715340471916e-01
15                                     8.8258286375704387e-01
16                                     8.8200605830718182e-01
17                                     3.0110086402850178e-01
18                                     8.4121679336802213e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133990790168466e+00
1                                      6.2024060981756888e+00
2                                      5.7674214229685576e+00
3                                      6.2008139552762467e+00
4                                      6.1325918923814156e+00
5                                      6.1073448501304233e+00
6                                      8.4518027050251021e-01
7                                      8.4214791287270718e-01
8                                      8.4533512489877127e-01
9                                      8.5859044044555410e-01
10                                     8.4562496181424129e-01
11                                     5.9831437837713484e+00
12                                     7.2811852646767790e+00
13                                     6.9202701637082620e-01
14                                     6.8429568614150937e-01
15                                     8.1329112267465686e-01
16                                     1.1845313090581406e+00
17                                     2.8600669808823191e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1339907901684665e-01
1                                     -2.0240609817568878e-01
2                                      2.3257857703144236e-01
3                                     -2.0081395527624668e-01
4                                     -1.3259189238141555e-01
5                                     -1.0734485013042327e-01
6                                      1.5481972949748979e-01
7                                      1.5785208712729282e-01
8                                      1.5466487510122873e-01
9                                      1.4140955955444590e-01
10                                     1.5437503818575871e-01
11                                     1.6856216228651633e-02
12                                    -2.8118526467677896e-01
13                                     3.0797298362917380e-01
14                                     3.1570431385849063e-01
15                                     1.8670887732534314e-01
16                                    -1.8453130905814064e-01
17                                     3.9933019117680857e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8762659842841209e+00
1                                      3.9912483214337620e+00
2                                      3.5186954450355925e+00
3                                      3.9400780305137744e+00
4                                      3.9150667570237889e+00
5                                      3.8868503314522940e+00
6                                      9.6337563881843824e-01
7                                      9.6120022818326223e-01
8                                      9.6831331469306392e-01
9                                      9.7572283483121225e-01
10                                     9.6424714598181760e-01
11                                     3.9437797674586772e+00
12                                     3.3161781692139503e+00
13                                     9.1572061673337313e-01
14                                     9.0802722793848323e-01
15                                     9.8409365450553943e-01
16                                     9.9711999980518984e-01
17                                     1.8857971256107575e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8762659842839646e+00
1                                      3.9912483214336092e+00
2                                      3.5186954450353447e+00
3                                      3.9400780305136962e+00
4                                      3.9150667570236477e+00
5                                      3.8868503314521821e+00
6                                      9.6337563881840871e-01
7                                      9.6120022818327944e-01
8                                      9.6831331469305160e-01
9                                      9.7572283483124056e-01
10                                     9.6424714598181083e-01
11                                     3.9437797674585342e+00
12                                     3.3161781692138295e+00
13                                     9.1572061673337224e-01
14                                     9.0802722793847646e-01
15                                     9.8409365450553521e-01
16                                     9.9711999980521360e-01
17                                     1.8857971256106936e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 146
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671022684486254e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 146
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671022684486254e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8829618105194754e+01
   &eCorr [&Type "Double"]      -3.8557367547263044e+00
   &eXC [&Type "Double"]      -9.2685354859921063e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 146
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7792038999999997e-02
   &NPoints [&Type "Integer"] 1642
   &SurfaceArea [&Type "Double"]       6.2399395916100002e+02
$End
$SCF_Timings
   &GeometryIndex 146
   &TOTAL [&Type "Double"]       6.7941459999999996e+00
   &PREP [&Type "Double"]       2.1075370000000002e+00
   &FOCK [&Type "Double"]       5.1010719999999994e+00
   &DENS [&Type "Double"]       7.8011000000000053e-02
   &ETOT [&Type "Double"]       5.7102999999999238e-02
   &POP [&Type "Double"]       5.4318800000000067e-01
   &TRAFO [&Type "Double"]       5.1672999999999192e-02
   &DIIS [&Type "Double"]       6.5328000000000053e-02
   &SOSCF [&Type "Double"]       1.8286499999999917e-01
   &XC [&Type "Double"]       1.2498640000000005e+00
   &FOCKSTART [&Type "Double"]       2.1803000000000239e-02
   &SOLV [&Type "Double"]       4.6059299999999936e-01
   &SOLV_INIT [&Type "Double"]       9.2890000000000139e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.1048000000004219e-02
   &INT_DENS [&Type "Double"]       6.7062999999999207e-02
   &INT_DENSIO [&Type "Double"]       1.1514602659999998e+03
   &INT_FUNC [&Type "Double"]       6.1200000000076749e-03
   &INT_POT [&Type "Double"]       7.0686999999991063e-02
   &INT_POTIO [&Type "Double"]       2.1719999999993966e-03
   &INT_SUM [&Type "Double"]       9.1191999999999496e-02
   &SPLITRIJ [&Type "Double"]       3.0040399999999989e-01
   &COSX [&Type "Double"]       3.6916100000000003e+00
$End
$VdW_Correction
   &GeometryIndex 146
   &vdW [&Type "Double"]      -3.5576541398475006e-02
$End
$Single_Point_Data
   &GeometryIndex 146
   &FinalEnergy [&Type "Double"]      -1.9671378449900240e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 146
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7753866691629709e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7700198779043877e+01
1                                      2.7865683723138788e+00
2                                     -5.7201112326999146e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5903208685798841e+01
1                                     -1.5599535324872047e+00
2                                      7.4431938780955758e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.7969900932450358e+00
1                                      1.2266148398266741e+00
2                                      1.7230826453956611e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 147
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.558352712959    3.412366592920    2.966187235265
              C     -3.449737131859    4.936497198388    2.688232411638
              C     -1.247992498832    4.432667527244    4.072935321137
              C     -1.187200880517    2.361996556059    5.724780906247
              C     -3.301886881063    0.845986624346    5.994059041393
              C     -5.487454372045    1.364819858621    4.617158522180
              H     -7.254949222147    3.814998467925    1.899272328320
              H     -7.132528973205    0.169034588603    4.832165523267
              H     -3.486091804256    6.524414984747    1.398438712324
              H      0.498305429568    1.908672723526    6.791381685783
              H     -3.251527074386   -0.747535612934    7.273578019208
              C      0.876291393192    6.134099868709    3.722892895281
              N      2.938221159459    6.190800418095    5.302456292671
              H      3.031914335719    5.009179175313    6.803650585429
              H      3.859226891688    7.853023426929    5.530878124289
              H      0.525064699338    7.872198374380    2.702215248556
              H      2.179090372897    4.392141808198   -0.566416360436
              Cu     3.681501230970    4.643460016945    1.781122145770
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 147
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1338056916190276e-01
1                                     -2.0264306450775305e-01
2                                      2.3596693302728156e-01
3                                     -2.0168276953415010e-01
4                                     -1.3256107733254296e-01
5                                     -1.0782682084598605e-01
6                                      1.5468446789181844e-01
7                                      1.5770893764803207e-01
8                                      1.5445242195588760e-01
9                                      1.4125613205288512e-01
10                                     1.5421905998565177e-01
11                                     1.3384216280383221e-02
12                                    -2.8304755690246264e-01
13                                     3.0779737544558294e-01
14                                     3.1541361343549568e-01
15                                     1.8624015743042555e-01
16                                    -1.8401234422186885e-01
17                                     4.0403088735328296e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 147
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1660700629104159e-01
1                                     -6.5095237792111682e-02
2                                     -1.4066446347070194e-01
3                                     -7.5677614042763963e-02
4                                     -1.1631353853782134e-01
5                                     -9.6883954487698709e-02
6                                      1.5688949017560927e-01
7                                      1.5681612404287038e-01
8                                      1.6278517611961985e-01
9                                      1.5783951433916044e-01
10                                     1.5665405421669842e-01
11                                    -1.6372607215963964e-01
12                                     1.2297175530120974e-01
13                                     2.1104210552096403e-01
14                                     2.2075803631644786e-01
15                                     1.8579092032797562e-01
16                                    -1.3503730631546040e-01
17                                     3.7845801673671886e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 147
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4360644565883465e+00
1                                      1.3731928681321326e+00
2                                      9.7008378937134032e-01
3                                      1.3090683874798343e+00
4                                      9.6727130073897827e-01
5                                      1.2667406176424600e+00
6                                      1.0405143818135323e+00
7                                      1.4573273520618391e+00
8                                      9.6683329060911993e-01
9                                      1.3682798603823239e+00
10                                     9.6637792807819056e-01
11                                     9.6239590934653274e-01
12                                     1.1380631152407328e+00
13                                     9.4930106508447798e-01
14                                     1.0012483037825319e-01
15                                     6.2963684183103619e-01
16                                     8.8275309642497002e-01
17                                     8.8223891550850930e-01
18                                     3.0064584983874842e-01
19                                     8.3947260482525932e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133805691619045e+00
1                                      6.2026430645077539e+00
2                                      5.7640330669727193e+00
3                                      6.2016827695341465e+00
4                                      6.1325610773325456e+00
5                                      6.1078268208459905e+00
6                                      8.4531553210818089e-01
7                                      8.4229106235196771e-01
8                                      8.4554757804411285e-01
9                                      8.5874386794711532e-01
10                                     8.4578094001434823e-01
11                                     5.9866157837196141e+00
12                                     7.2830475569024671e+00
13                                     6.9220262455441683e-01
14                                     6.8458638656450410e-01
15                                     8.1375984256957423e-01
16                                     1.1840123442218684e+00
17                                     2.8595969112646717e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1338056916190453e-01
1                                     -2.0264306450775393e-01
2                                      2.3596693302728067e-01
3                                     -2.0168276953414654e-01
4                                     -1.3256107733254563e-01
5                                     -1.0782682084599049e-01
6                                      1.5468446789181911e-01
7                                      1.5770893764803229e-01
8                                      1.5445242195588715e-01
9                                      1.4125613205288468e-01
10                                     1.5421905998565177e-01
11                                     1.3384216280385886e-02
12                                    -2.8304755690246708e-01
13                                     3.0779737544558317e-01
14                                     3.1541361343549590e-01
15                                     1.8624015743042577e-01
16                                    -1.8401234422186841e-01
17                                     4.0403088735328296e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8761662996954414e+00
1                                      3.9914346121140829e+00
2                                      3.5113551235083040e+00
3                                      3.9408810230597231e+00
4                                      3.9148487201047102e+00
5                                      3.8868972214550208e+00
6                                      9.6339501797491600e-01
7                                      9.6123152627339814e-01
8                                      9.6838255905771453e-01
9                                      9.7577754522591786e-01
10                                     9.6427317192814654e-01
11                                     3.9460858820635440e+00
12                                     3.3139565591142333e+00
13                                     9.1586625279415412e-01
14                                     9.0825121547329868e-01
15                                     9.8487863429191158e-01
16                                     9.9780413658805545e-01
17                                     1.8864445002082135e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8761662996953037e+00
1                                      3.9914346121139506e+00
2                                      3.5113551235082152e+00
3                                      3.9408810230596192e+00
4                                      3.9148487201048257e+00
5                                      3.8868972214552144e+00
6                                      9.6339501797487492e-01
7                                      9.6123152627341324e-01
8                                      9.6838255905765602e-01
9                                      9.7577754522593407e-01
10                                     9.6427317192816320e-01
11                                     3.9460858820635591e+00
12                                     3.3139565591143310e+00
13                                     9.1586625279415568e-01
14                                     9.0825121547331056e-01
15                                     9.8487863429190159e-01
16                                     9.9780413658804523e-01
17                                     1.8864445002082348e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 147
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671018356994884e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 147
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671018356994884e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8830441595155904e+01
   &eCorr [&Type "Double"]      -3.8558916034869246e+00
   &eXC [&Type "Double"]      -9.2686333198642828e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 147
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7733713000000000e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.2364019563700003e+02
$End
$SCF_Timings
   &GeometryIndex 147
   &TOTAL [&Type "Double"]       1.2918778000000000e+01
   &PREP [&Type "Double"]       2.5418330000000000e+00
   &FOCK [&Type "Double"]       1.0849885000000000e+01
   &DENS [&Type "Double"]       1.8752700000000289e-01
   &ETOT [&Type "Double"]       2.9340099999999847e-01
   &POP [&Type "Double"]       5.5935199999999874e-01
   &TRAFO [&Type "Double"]       5.3180000000001115e-02
   &DIIS [&Type "Double"]       5.9989000000000736e-02
   &SOSCF [&Type "Double"]       3.8890799999999981e-01
   &XC [&Type "Double"]       2.7115300000000002e+00
   &FOCKSTART [&Type "Double"]       7.9706000000000721e-02
   &SOLV [&Type "Double"]       9.1909800000000175e-01
   &SOLV_INIT [&Type "Double"]       1.2186599999999981e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.2277299999999425e-01
   &INT_DENS [&Type "Double"]       1.1335300000000537e-01
   &INT_DENSIO [&Type "Double"]       3.7072047849999999e+03
   &INT_FUNC [&Type "Double"]       1.0910999999994786e-02
   &INT_POT [&Type "Double"]       1.2348999999999322e-01
   &INT_POTIO [&Type "Double"]       5.2760000000064977e-03
   &INT_SUM [&Type "Double"]       9.7883999999998750e-02
   &SPLITRIJ [&Type "Double"]       9.5561300000000005e-01
   &COSX [&Type "Double"]       6.2343260000000011e+00
$End
$VdW_Correction
   &GeometryIndex 147
   &vdW [&Type "Double"]      -3.5601452850758851e-02
$End
$Single_Point_Data
   &GeometryIndex 147
   &FinalEnergy [&Type "Double"]      -1.9671374371523393e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 147
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4318931730820113e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5422851740765525e-05
1                                     -1.1452626671524099e-05
2                                     -1.2026264726681273e-05
3                                     -1.3388046321265103e-05
4                                      2.6603885139865729e-05
5                                     -1.0758336905497128e-04
6                                      1.9011182395593779e-04
7                                      1.3921097180286284e-04
8                                     -2.2736599508763836e-04
9                                     -1.1334741555507914e-05
10                                    -8.8212429574977913e-05
11                                     6.8287282447213830e-05
12                                     1.0397381958191854e-04
13                                     2.4450642264427106e-05
14                                     5.3232437316289905e-05
15                                    -1.3357894838724740e-05
16                                     3.7633171128204757e-05
17                                    -4.8208617588329140e-05
18                                     1.4993615456597670e-05
19                                    -1.9988650367265311e-05
20                                    -2.0667897210914976e-05
21                                     4.9427798353870696e-06
22                                    -4.0705551826003929e-06
23                                    -5.4858711125350780e-06
24                                    -1.2038403204931705e-06
25                                    -1.9154698564511697e-05
26                                    -1.6958996238576059e-05
27                                    -1.7538586775830948e-05
28                                    -2.0762016025667679e-05
29                                     1.7571292947886406e-05
30                                     8.6403998160195000e-06
31                                     1.4737424776882442e-05
32                                     1.4238610988791538e-05
33                                     2.1848555496698121e-03
34                                    -3.8013156320378010e-03
35                                    -8.9929951631564573e-03
36                                     5.9957085473869216e-04
37                                    -1.3165183641079738e-04
38                                     2.2240190624815199e-05
39                                     9.4365604387994034e-05
40                                     2.1483151895970530e-05
41                                     8.3882397141220918e-05
42                                     8.5837069048993721e-05
43                                     1.9428957219207752e-05
44                                     5.6255302806220944e-05
45                                    -4.0896444573482285e-05
46                                    -5.6097913186129865e-05
47                                    -1.8706446598991909e-04
48                                    -2.2949820288509499e-03
49                                     3.5428601692091550e-03
50                                     9.2548446345927637e-03
51                                    -8.6916715248856421e-04
52                                     3.2629768103188900e-04
53                                     4.7804419132715763e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 148
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.558826928079    3.412457195022    2.967193629545
              C     -3.450122185121    4.936368182316    2.688494046028
              C     -1.247824464481    4.432244022502    4.072012071109
              C     -1.187013851942    2.362055726709    5.724222500981
              C     -3.301797275356    0.846077097187    5.994273434141
              C     -5.487687092155    1.364880571694    4.618118196166
              H     -7.255785270988    3.815348514737    1.900924097269
              H     -7.132812692430    0.169263421579    4.833736874827
              H     -3.486752249564    6.524216972427    1.398607584800
              H      0.498733072940    1.909041587915    6.790578027774
              H     -3.251224257267   -0.747269697819    7.274015046468
              C      0.877269229947    6.133376011844    3.721051831435
              N      2.936539034371    6.190007726584    5.302186576789
              H      3.027794775868    5.008305710402    6.803284428920
              H      3.856538432765    7.852462359604    5.531860871842
              H      0.526809966902    7.872343175916    2.701857437586
              H      2.183657697817    4.394715681247   -0.568503621236
              Cu     3.684398018333    4.642928338147    1.781075603876
$End
$SCF_Energy
   &GeometryIndex 148
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671018536270603e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 148
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671018536270603e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8830672144077184e+01
   &eCorr [&Type "Double"]      -3.8558986334320919e+00
   &eXC [&Type "Double"]      -9.2686570777509274e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 148
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7752517999999997e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.2364392602500004e+02
$End
$SCF_Timings
   &GeometryIndex 148
   &TOTAL [&Type "Double"]       9.3972300000000004e+00
   &PREP [&Type "Double"]       1.1722939999999999e+00
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5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1337852474950516e-01
1                                     -2.0227177163174481e-01
2                                      2.3278943154634213e-01
3                                     -2.0139961558652342e-01
4                                     -1.3301069353622541e-01
5                                     -1.0783323553082003e-01
6                                      1.5466781857443990e-01
7                                      1.5768897138186633e-01
8                                      1.5449696579746630e-01
9                                      1.4134554479227801e-01
10                                     1.5421690785847075e-01
11                                     1.7733766812765950e-02
12                                    -2.8359850564887434e-01
13                                     3.0754446175416938e-01
14                                     3.1528768946029651e-01
15                                     1.8606981537616618e-01
16                                    -1.8514644828908411e-01
17                                     4.0479742161847554e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 151
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1659169858306573e-01
1                                     -6.5407015553335057e-02
2                                     -1.4059503987945288e-01
3                                     -7.5940172608047973e-02
4                                     -1.1632667607156044e-01
5                                     -9.7031143755868854e-02
6                                      1.5688054985889166e-01
7                                      1.5681450495957372e-01
8                                      1.6277106978099720e-01
9                                      1.5783710672810092e-01
10                                     1.5664868173271418e-01
11                                    -1.6365590679850062e-01
12                                     1.2363609046679613e-01
13                                     2.1094280680359168e-01
14                                     2.2072154400045063e-01
15                                     1.8559506539060167e-01
16                                    -1.3485278001159107e-01
17                                     3.7855301353966908e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 151
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 19 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (19,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          17                          29
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
18                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (19,1)] "The bond orders"
                                                         0

0                                      1.4358684799474049e+00
1                                      1.3732427555424975e+00
2                                      9.7008450439938732e-01
3                                      1.3098126464989535e+00
4                                      9.6727968664935327e-01
5                                      1.2672013542883558e+00
6                                      1.0408125758069078e+00
7                                      1.4570752216461600e+00
8                                      9.6680376019827619e-01
9                                      1.3685368454386413e+00
10                                     9.6636256112137775e-01
11                                     9.6242433997777321e-01
12                                     1.1385109981621298e+00
13                                     9.4980010049874131e-01
14                                     6.2569421846121420e-01
15                                     8.8286490489309488e-01
16                                     8.8233801264643008e-01
17                                     3.0034054074802774e-01
18                                     8.3865646874802324e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1133785247495060e+00
1                                      6.2022717716317475e+00
2                                      5.7672105684536570e+00
3                                      6.2013996155865243e+00
4                                      6.1330106935362290e+00
5                                      6.1078332355308165e+00
6                                      8.4533218142555988e-01
7                                      8.4231102861813389e-01
8                                      8.4550303420253359e-01
9                                      8.5865445520772243e-01
10                                     8.4578309214152902e-01
11                                     5.9822662331872341e+00
12                                     7.2835985056488717e+00
13                                     6.9245553824583106e-01
14                                     6.8471231053970327e-01
15                                     8.1393018462383271e-01
16                                     1.1851464482890839e+00
17                                     2.8595202578381528e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1337852474950605e-01
1                                     -2.0227177163174748e-01
2                                      2.3278943154634302e-01
3                                     -2.0139961558652431e-01
4                                     -1.3301069353622896e-01
5                                     -1.0783323553081647e-01
6                                      1.5466781857444012e-01
7                                      1.5768897138186611e-01
8                                      1.5449696579746641e-01
9                                      1.4134554479227757e-01
10                                     1.5421690785847098e-01
11                                     1.7733766812765950e-02
12                                    -2.8359850564887168e-01
13                                     3.0754446175416894e-01
14                                     3.1528768946029673e-01
15                                     1.8606981537616729e-01
16                                    -1.8514644828908389e-01
17                                     4.0479742161847199e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8761212850402433e+00
1                                      3.9904446840332568e+00
2                                      3.5160724755254655e+00
3                                      3.9401669889215842e+00
4                                      3.9151147873586147e+00
5                                      3.8868470045517576e+00
6                                      9.6339066733845913e-01
7                                      9.6124475317843916e-01
8                                      9.6828935371921243e-01
9                                      9.7571003668712342e-01
10                                     9.6428881432637426e-01
11                                     3.9424329977511290e+00
12                                     3.3146113568031339e+00
13                                     9.1610782731639007e-01
14                                     9.0837687911982801e-01
15                                     9.8463202115782078e-01
16                                     9.9742289139638718e-01
17                                     1.8816797186919487e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8761212850400915e+00
1                                      3.9904446840331289e+00
2                                      3.5160724755255002e+00
3                                      3.9401669889216153e+00
4                                      3.9151147873588101e+00
5                                      3.8868470045517975e+00
6                                      9.6339066733840872e-01
7                                      9.6124475317842029e-01
8                                      9.6828935371919211e-01
9                                      9.7571003668709078e-01
10                                     9.6428881432640512e-01
11                                     3.9424329977512365e+00
12                                     3.3146113568032050e+00
13                                     9.1610782731640761e-01
14                                     9.0837687911984122e-01
15                                     9.8463202115785076e-01
16                                     9.9742289139639917e-01
17                                     1.8816797186918777e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 151
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671019467320057e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 151
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671019467320057e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8830162334583008e+01
   &eCorr [&Type "Double"]      -3.8558152664084901e+00
   &eXC [&Type "Double"]      -9.2685977600991492e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 151
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7793158000000005e-02
   &NPoints [&Type "Integer"] 1640
   &SurfaceArea [&Type "Double"]       6.2376042737399996e+02
$End
$SCF_Timings
   &GeometryIndex 151
   &TOTAL [&Type "Double"]       6.6711660000000004e+00
   &PREP [&Type "Double"]       1.5511269999999999e+00
   &FOCK [&Type "Double"]       5.3978099999999998e+00
   &DENS [&Type "Double"]       5.0207999999999586e-02
   &ETOT [&Type "Double"]       4.8431000000000335e-02
   &POP [&Type "Double"]       5.5359399999999859e-01
   &TRAFO [&Type "Double"]       4.5033000000000101e-02
   &DIIS [&Type "Double"]       4.9631999999999898e-02
   &SOSCF [&Type "Double"]       1.7059900000000017e-01
   &XC [&Type "Double"]       1.1204310000000000e+00
   &FOCKSTART [&Type "Double"]       1.9491000000000369e-02
   &SOLV [&Type "Double"]       5.0218200000000035e-01
   &SOLV_INIT [&Type "Double"]       1.0487299999999999e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.9532000000005478e-02
   &INT_DENS [&Type "Double"]       6.8513000000001156e-02
   &INT_DENSIO [&Type "Double"]       1.0404368660000000e+03
   &INT_FUNC [&Type "Double"]       5.7860000000027334e-03
   &INT_POT [&Type "Double"]       7.8880000000000283e-02
   &INT_POTIO [&Type "Double"]       2.4429999999990848e-03
   &INT_SUM [&Type "Double"]       9.1025000000000578e-02
   &SPLITRIJ [&Type "Double"]       3.0194899999999980e-01
   &COSX [&Type "Double"]       3.9115229999999999e+00
$End
$VdW_Correction
   &GeometryIndex 151
   &vdW [&Type "Double"]      -3.5590418860414572e-02
$End
$Single_Point_Data
   &GeometryIndex 151
   &FinalEnergy [&Type "Double"]      -1.9671375371508661e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 151
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7742833371155671e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7761794576264951e+01
1                                      2.7519398586368267e+00
2                                     -5.7416699827056652e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5940606285839248e+01
1                                     -1.5299259322076901e+00
2                                      7.4406706328016678e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.8211882904257024e+00
1                                      1.2220139264291365e+00
2                                      1.6990006500960027e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 152
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.558247556118    3.412924522606    2.967206133854
              C     -3.448302645917    4.934664136699    2.685436549826
              C     -1.245454521259    4.429797596713    4.067311944965
              C     -1.184639226930    2.360337855848    5.719944407034
              C     -3.300523991797    0.846138389430    5.993011213124
              C     -5.487425630495    1.366092021149    4.619113485057
              H     -7.255900473733    3.816928490433    1.902448199635
              H     -7.133330970892    0.171951812166    4.836915283874
              H     -3.484794696826    6.521725560619    1.394537625333
              H      0.502057447376    1.905932585902    6.784277575958
              H     -3.249696631366   -0.746877048555    7.273159730815
              C      0.881532223146    6.129929422181    3.714671050078
              N      2.935773600851    6.191062903097    5.304168865621
              H      3.022533329288    5.012396823515    6.807830470625
              H      3.854930208438    7.854058535910    5.532923196323
              H      0.531959233997    7.868216932125    2.694119566379
              H      2.161955385422    4.406545055631   -0.546576868852
              Cu     3.689468878374    4.636997002545    1.784490208673
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 152
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1338282114930731e-01
1                                     -2.0210226394416075e-01
2                                      2.3637977650597897e-01
3                                     -2.0211401081795888e-01
4                                     -1.3294674353406410e-01
5                                     -1.0824296101882158e-01
6                                      1.5447194898279526e-01
7                                      1.5743287148088791e-01
8                                      1.5415919774395626e-01
9                                      1.4110657546977523e-01
10                                     1.5400586624500456e-01
11                                     1.3961047822633077e-02
12                                    -2.8537112978028567e-01
13                                     3.0735903528623743e-01
14                                     3.1498479181425976e-01
15                                     1.8569502225072787e-01
16                                    -1.8463035933280092e-01
17                                     4.0923415597514534e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 152
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1689790276141032e-01
1                                     -6.5436813569967001e-02
2                                     -1.4053962882486815e-01
3                                     -7.6111222901007025e-02
4                                     -1.1662324426901272e-01
5                                     -9.7416710137658846e-02
6                                      1.5678083054083869e-01
7                                      1.5669032609301126e-01
8                                      1.6263398608783675e-01
9                                      1.5773343507107485e-01
10                                     1.5654502476565457e-01
11                                    -1.6496990299238590e-01
12                                     1.2218218669050795e-01
13                                     2.1069406562747439e-01
14                                     2.2042544101482220e-01
15                                     1.8551154243984880e-01
16                                    -1.3275322433035108e-01
17                                     3.8155181145564043e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 152
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4359352512828714e+00
1                                      1.3731631818922703e+00
2                                      9.7016923388619625e-01
3                                      1.3100914506677448e+00
4                                      9.6743324710174450e-01
5                                      1.2678409978163241e+00
6                                      1.0372468584744921e+00
7                                      1.4566321249156549e+00
8                                      9.6694782547880376e-01
9                                      1.3689011526201398e+00
10                                     9.6645332640174053e-01
11                                     9.6253537563778757e-01
12                                     1.1363777349314104e+00
13                                     9.5063480572086123e-01
14                                     1.0284841738682160e-01
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7                                                        1
8                                                        1
9                                                        1
10                                                       1
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12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
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3                                      6.2021140108179598e+00
4                                      6.1329467435340606e+00
5                                      6.1082429610188260e+00
6                                      8.4552805101720430e-01
7                                      8.4256712851911197e-01
8                                      8.4584080225604397e-01
9                                      8.5889342453022399e-01
10                                     8.4599413375499521e-01
11                                     5.9860389521773634e+00
12                                     7.2853711297802857e+00
13                                     6.9264096471376213e-01
14                                     6.8501520818574035e-01
15                                     8.1430497774927213e-01
16                                     1.1846303593328009e+00
17                                     2.8590765844024844e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
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3                                     -2.0211401081795977e-01
4                                     -1.3294674353406055e-01
5                                     -1.0824296101882602e-01
6                                      1.5447194898279570e-01
7                                      1.5743287148088803e-01
8                                      1.5415919774395603e-01
9                                      1.4110657546977601e-01
10                                     1.5400586624500479e-01
11                                     1.3961047822636630e-02
12                                    -2.8537112978028567e-01
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14                                     3.1498479181425965e-01
15                                     1.8569502225072787e-01
16                                    -1.8463035933280092e-01
17                                     4.0923415597515600e-01
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                                                         0

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2                                      3.5085435248827395e+00
3                                      3.9411401072093915e+00
4                                      3.9147972247580736e+00
5                                      3.8869366365396445e+00
6                                      9.6341853165796254e-01
7                                      9.6130916383461784e-01
8                                      9.6838646859792288e-01
9                                      9.7576732287240697e-01
10                                     9.6432562840785696e-01
11                                     3.9446511075873545e+00
12                                     3.3124575555954667e+00
13                                     9.1625975216246269e-01
14                                     9.0860512490437606e-01
15                                     9.8536723010630622e-01
16                                     9.9809040411059358e-01
17                                     1.8823113813817542e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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1                                      3.9907626941428003e+00
2                                      3.5085435248827341e+00
3                                      3.9411401072094403e+00
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6                                      9.6341853165793290e-01
7                                      9.6130916383461673e-01
8                                      9.6838646859786170e-01
9                                      9.7576732287240164e-01
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12                                     3.3124575555955076e+00
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14                                     9.0860512490437662e-01
15                                     9.8536723010632210e-01
16                                     9.9809040411058669e-01
17                                     1.8823113813817614e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
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$SCF_Energy
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0                                     -1.9671013549720840e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
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0                                                        1
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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.2338948474200004e+02
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$SCF_Timings
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   &INT_FUNC [&Type "Double"]       5.0310000000024502e-03
   &INT_POT [&Type "Double"]       6.0871999999997151e-02
   &INT_POTIO [&Type "Double"]       2.2030000000081706e-03
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$VdW_Correction
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$Single_Point_Data
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12                                     5.9909208705447698e-05
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22                                    -5.2384995934530258e-06
23                                    -5.5619076097360208e-06
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52                                     3.0346331800088357e-04
53                                    -1.1174800757372913e-04
   &Method [&Type "String"] "SCF"
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              H      0.532573256057    7.867759464874    2.693295678793
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$DFT_Energy
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   &finalEn [&Type "Double"]      -1.9671014754119528e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831221148294816e+01
   &eCorr [&Type "Double"]      -3.8559377915822921e+00
   &eXC [&Type "Double"]      -9.2687158939877108e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 154
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7754691000000005e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.2345931542699998e+02
$End
$SCF_Timings
   &GeometryIndex 154
   &TOTAL [&Type "Double"]       1.5821894999999998e+01
   &PREP [&Type "Double"]       3.4320070000000000e+00
   &FOCK [&Type "Double"]       1.3928820000000004e+01
   &DENS [&Type "Double"]       1.2365600000000043e-01
   &ETOT [&Type "Double"]       5.3559000000002577e-02
   &TRAFO [&Type "Double"]       3.9967000000000752e-02
   &DIIS [&Type "Double"]       5.4990000000000094e-02
   &SOSCF [&Type "Double"]       3.4816900000000395e-01
   &XC [&Type "Double"]       4.9481180000000018e+00
   &FOCKSTART [&Type "Double"]       2.7050000000002683e-02
   &SOLV [&Type "Double"]       7.7172899999999700e-01
   &SOLV_INIT [&Type "Double"]       2.0200139999999998e+00
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.9999999967268423e-06
   &INT_BF [&Type "Double"]       1.0484399999998217e-01
   &INT_DENS [&Type "Double"]       9.6019000000032939e-02
   &INT_DENSIO [&Type "Double"]       4.0054410829999997e+03
   &INT_FUNC [&Type "Double"]       9.4910000000210104e-03
   &INT_POT [&Type "Double"]       9.3997999999978710e-02
   &INT_POTIO [&Type "Double"]       7.1099999999910679e-03
   &INT_SUM [&Type "Double"]       7.8610999999997766e-02
   &SPLITRIJ [&Type "Double"]       5.2535699999999785e-01
   &COSX [&Type "Double"]       7.5904220000000002e+00
$End
$VdW_Correction
   &GeometryIndex 154
   &vdW [&Type "Double"]      -3.5606220606294217e-02
$End
$Single_Point_Data
   &GeometryIndex 154
   &FinalEnergy [&Type "Double"]      -1.9671370816325591e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 154
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4561784798412162e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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2                                     -4.1924119951665693e-06
3                                     -3.0370073939364880e-06
4                                     -2.0233074071228854e-05
5                                      1.6061895704114334e-05
6                                     -7.1391826650739310e-05
7                                     -4.0575202718798267e-05
8                                      1.1337046104204445e-04
9                                      8.2951200884740645e-06
10                                     5.5837887396370241e-05
11                                    -1.0852754277932970e-05
12                                    -5.9312517836200925e-05
13                                     2.4066886325011102e-06
14                                    -4.0377470249403839e-05
15                                     2.1457249754305407e-05
16                                    -2.3720956923607651e-05
17                                     2.6628340624781565e-05
18                                    -4.8071154501921681e-06
19                                    -1.6594099558735636e-05
20                                    -2.2347402785803471e-05
21                                     1.1733251571969546e-05
22                                    -2.4688224067454510e-06
23                                    -2.4326399485859646e-06
24                                     8.2659985094920251e-06
25                                    -3.4498631866432950e-05
26                                     7.2955039435540860e-06
27                                    -2.1817620570996904e-05
28                                     3.7818478682460758e-05
29                                     1.0957358620902421e-05
30                                    -7.5250910693363914e-06
31                                     1.2221274728587350e-06
32                                     1.9343705878994857e-05
33                                     3.2204963342810254e-03
34                                    -3.7538544717544389e-03
35                                    -9.1463258208866107e-03
36                                    -7.2337964069823168e-05
37                                    -9.1042245474295892e-05
38                                    -2.7167772539073002e-04
39                                    -6.7069748524686845e-05
40                                     6.3114931674984739e-05
41                                    -6.6666929036431093e-05
42                                    -1.0204613820325264e-04
43                                    -2.6430318566646616e-05
44                                    -1.3763590609633326e-05
45                                     3.3663878267775624e-05
46                                     3.3954845220717737e-05
47                                     9.0947532869804375e-05
48                                    -2.5009907410875245e-03
49                                     3.6214257349784138e-03
50                                     9.1731375852815746e-03
51                                    -4.4156533660569329e-04
52                                     2.0449362322371605e-04
53                                     1.2089426660303107e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 155
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.560750000921    3.416011207855    2.972264804604
              C     -3.449499226845    4.935390621863    2.686289329706
              C     -1.244328972063    4.427455342955    4.062889612050
              C     -1.182036218205    2.356795153555    5.713582331836
              C     -3.298974945894    0.844375644213    5.990393744459
              C     -5.488576876382    1.367891995906    4.622456172026
              H     -7.260537855622    3.823066615141    1.912050293336
              H     -7.135432761069    0.175630998206    4.843371477559
              H     -3.487471762425    6.523596493184    1.396795072818
              H      0.506727351218    1.899574930877    6.773486057882
              H     -3.246669756753   -0.749734730474    7.269152603005
              C      0.884188408896    6.126995747112    3.708539549991
              N      2.929922891265    6.194321036246    5.306321886870
              H      3.009277998580    5.018941293997    6.812819307748
              H      3.844500017601    7.859551393658    5.536323401005
              H      0.533353010838    7.864777015124    2.687841543695
              H      2.175644703402    4.401571497430   -0.548551220667
              Cu     3.702557955940    4.632610341166    1.788962670398
$End
$SCF_Energy
   &GeometryIndex 155
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671014843059772e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 155
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671014843059772e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8830904952143925e+01
   &eCorr [&Type "Double"]      -3.8559049794709606e+00
   &eXC [&Type "Double"]      -9.2686809931614889e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 155
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7755091000000002e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.2349804732799998e+02
$End
$SCF_Timings
   &GeometryIndex 155
   &TOTAL [&Type "Double"]       1.0702933000000002e+01
   &PREP [&Type "Double"]       1.7248950000000001e+00
   &FOCK [&Type "Double"]       8.1815710000000017e+00
   &DENS [&Type "Double"]       8.9477999999999724e-02
   &ETOT [&Type "Double"]       7.1916999999999565e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.4478999999999047e-02
   &DIIS [&Type "Double"]       5.7312000000000030e-02
   &SOSCF [&Type "Double"]       2.8803399999999924e-01
   &XC [&Type "Double"]       1.7902479999999996e+00
   &FOCKSTART [&Type "Double"]       2.4053000000000990e-02
   &SOLV [&Type "Double"]       8.1933999999999907e-01
   &SOLV_INIT [&Type "Double"]       1.1747200000000002e-01
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       9.2187000000002683e-02
   &INT_DENS [&Type "Double"]       8.4180999999995620e-02
   &INT_DENSIO [&Type "Double"]       1.9374518339999997e+03
   &INT_FUNC [&Type "Double"]       8.3560000000089119e-03
   &INT_POT [&Type "Double"]       8.5290999999998895e-02
   &INT_POTIO [&Type "Double"]       3.5480000000069900e-03
   &INT_SUM [&Type "Double"]       1.5789499999999723e-01
   &SPLITRIJ [&Type "Double"]       4.2434099999999964e-01
   &COSX [&Type "Double"]       4.5019109999999980e+00
$End
$VdW_Correction
   &GeometryIndex 155
   &vdW [&Type "Double"]      -3.5604712354583595e-02
$End
$Single_Point_Data
   &GeometryIndex 155
   &FinalEnergy [&Type "Double"]      -1.9671370890183318e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 155
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4479028991688112e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.1020330440021740e-05
1                                     -7.4410235942060622e-06
2                                     -1.2032017262273882e-05
3                                      2.3433690333606472e-06
4                                     -3.7470968710469484e-05
5                                      7.2320800339132003e-06
6                                     -8.9646840677474657e-05
7                                     -1.0532304340090571e-05
8                                      1.1353138754957913e-04
9                                      1.8076555821130286e-05
10                                     5.3381050850449851e-05
11                                    -1.8309638074346822e-05
12                                    -5.3797753742967252e-05
13                                    -1.3744474161236963e-05
14                                    -1.5513914672064474e-05
15                                     1.4019455022915169e-05
16                                    -2.2978293238651537e-05
17                                     2.1005279150468901e-05
18                                     5.2498697094833895e-06
19                                    -1.7937389653431043e-05
20                                    -1.4862320369571266e-05
21                                     2.0422386386901128e-06
22                                    -8.7158157898593988e-06
23                                    -2.8060534587290680e-06
24                                     5.4899766909648272e-06
25                                    -4.0260636498442844e-06
26                                    -1.9306103704028269e-05
27                                    -5.3299739800894135e-06
28                                     2.2539903644687041e-05
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32                                     1.4817051837854868e-05
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34                                    -3.7532973111718678e-03
35                                    -9.1668156952249055e-03
36                                    -3.8343746840627626e-05
37                                    -7.9276268803629506e-05
38                                    -2.4385060922751213e-04
39                                    -6.2097155593253558e-05
40                                     1.4263600055369321e-05
41                                     6.6686325295772027e-06
42                                    -5.9043378742978844e-05
43                                     4.0934545758121487e-05
44                                     6.6673294282752630e-06
45                                    -1.0503581798507731e-05
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47                                     8.8321296681857978e-05
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50                                     9.0311286825865613e-03
51                                    -2.9952183622398510e-04
52                                     1.7501998401951425e-04
53                                     1.8286212395424650e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 156
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.561176505750    3.417239155840    2.973136378597
              C     -3.449731936998    4.936432792599    2.686942401738
              C     -1.244098689406    4.427387027320    4.062541733649
              C     -1.181207958079    2.355505575549    5.711906806191
              C     -3.298270946336    0.843422656454    5.988872575919
              C     -5.488551697186    1.368294900871    4.622276425449
              H     -7.261320401162    3.825072880311    1.913843062744
              H     -7.135567861922    0.176250106811    4.843347416857
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              H      0.508319750889    1.896747867173    6.770017749043
              H     -3.245503606577   -0.751678749510    7.266340796714
              C      0.883994436892    6.127133194718    3.708703559597
              N      2.929117746031    6.197077785736    5.307834269591
              H      3.008320138665    5.023652499992    6.815998886415
              H      3.844194472602    7.862413458885    5.535718904822
              H      0.532864381812    7.862907137806    2.684647361711
              H      2.174337470877    4.396147161700   -0.546466515741
              Cu     3.704200362413    4.629509737135    1.791122620962
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 156
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1349466640735439e-01
1                                     -2.0122500375447050e-01
2                                      2.3294344211205509e-01
3                                     -2.0228757717242019e-01
4                                     -1.3321609467792861e-01
5                                     -1.0816081248427523e-01
6                                      1.5451325840025953e-01
7                                      1.5748304091322263e-01
8                                      1.5434708169380262e-01
9                                      1.4165188807991513e-01
10                                     1.5403620269041407e-01
11                                     1.7795320676926352e-02
12                                    -2.8713031003040879e-01
13                                     3.0730790937932762e-01
14                                     3.1498102334205791e-01
15                                     1.8526336246944375e-01
16                                    -1.8561867582982816e-01
17                                     4.1081061059875879e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 156
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1678636727731817e-01
1                                     -6.5832596158552192e-02
2                                     -1.4075740456345098e-01
3                                     -7.6341455232429745e-02
4                                     -1.1654377010005845e-01
5                                     -9.7535404040130835e-02
6                                      1.5680172892262279e-01
7                                      1.5672293622301259e-01
8                                      1.6266651046498504e-01
9                                      1.5784998668672423e-01
10                                     1.5656554902389985e-01
11                                    -1.6469621056638850e-01
12                                     1.2211057348732091e-01
13                                     2.1068868362999071e-01
14                                     2.2039486055332380e-01
15                                     1.8534639718177026e-01
16                                    -1.3213828205047817e-01
17                                     3.8148426381465939e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 156
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4356463383071878e+00
1                                      1.3734829493986831e+00
2                                      9.7013177961209973e-01
3                                      1.3106820390088099e+00
4                                      9.6731188902394694e-01
5                                      1.2679654709684920e+00
6                                      1.0380445339666926e+00
7                                      1.4568568058506179e+00
8                                      9.6676100931633535e-01
9                                      1.3688452164250018e+00
10                                     9.6644852696222727e-01
11                                     9.6251179656721231e-01
12                                     1.1361070780711102e+00
13                                     9.5113843936565601e-01
14                                     1.0371299444608942e-01
15                                     6.2699518137208865e-01
16                                     8.8306240749877540e-01
17                                     8.8262897577205668e-01
18                                     2.9929070521177670e-01
19                                     8.3539583107582494e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134946664073544e+00
1                                      6.2012250037544794e+00
2                                      5.7670565578879449e+00
3                                      6.2022875771724202e+00
4                                      6.1332160946779366e+00
5                                      6.1081608124842690e+00
6                                      8.4548674159974069e-01
7                                      8.4251695908677759e-01
8                                      8.4565291830619749e-01
9                                      8.5834811192008453e-01
10                                     8.4596379730958637e-01
11                                     5.9822046793230736e+00
12                                     7.2871303100304088e+00
13                                     6.9269209062067238e-01
14                                     6.8501897665794242e-01
15                                     8.1473663753055581e-01
16                                     1.1856186758298284e+00
17                                     2.8589189389401252e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1349466640735439e-01
1                                     -2.0122500375447938e-01
2                                      2.3294344211205509e-01
3                                     -2.0228757717242019e-01
4                                     -1.3321609467793660e-01
5                                     -1.0816081248426901e-01
6                                      1.5451325840025931e-01
7                                      1.5748304091322241e-01
8                                      1.5434708169380251e-01
9                                      1.4165188807991547e-01
10                                     1.5403620269041363e-01
11                                     1.7795320676926352e-02
12                                    -2.8713031003040879e-01
13                                     3.0730790937932762e-01
14                                     3.1498102334205758e-01
15                                     1.8526336246944419e-01
16                                    -1.8561867582982838e-01
17                                     4.1081061059874813e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8761539940536602e+00
1                                      3.9887188268500164e+00
2                                      3.5127232499013967e+00
3                                      3.9407954257496236e+00
4                                      3.9151949672439326e+00
5                                      3.8867787527867552e+00
6                                      9.6341318696576783e-01
7                                      9.6129535363292784e-01
8                                      9.6823198719326031e-01
9                                      9.7552671564525228e-01
10                                     9.6434292797975241e-01
11                                     3.9428274226163609e+00
12                                     3.3119474449846500e+00
13                                     9.1634116479017758e-01
14                                     9.0866177906852763e-01
15                                     9.8576455977484057e-01
16                                     9.9758063403455766e-01
17                                     1.8771513507862778e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8761539940536744e+00
1                                      3.9887188268500609e+00
2                                      3.5127232499015220e+00
3                                      3.9407954257498723e+00
4                                      3.9151949672441209e+00
5                                      3.8867787527869320e+00
6                                      9.6341318696576894e-01
7                                      9.6129535363292740e-01
8                                      9.6823198719322479e-01
9                                      9.7552671564529458e-01
10                                     9.6434292797975529e-01
11                                     3.9428274226165225e+00
12                                     3.3119474449846642e+00
13                                     9.1634116479017702e-01
14                                     9.0866177906853163e-01
15                                     9.8576455977488497e-01
16                                     9.9758063403454256e-01
17                                     1.8771513507862920e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 156
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671014821680697e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 156
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671014821680697e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8830518144410064e+01
   &eCorr [&Type "Double"]      -3.8558572241438545e+00
   &eXC [&Type "Double"]      -9.2686375368553925e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 156
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7752793000000004e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.2356361690599999e+02
$End
$SCF_Timings
   &GeometryIndex 156
   &TOTAL [&Type "Double"]       1.1863524000000000e+01
   &PREP [&Type "Double"]       1.2755529999999999e+00
   &FOCK [&Type "Double"]       8.0587610000000005e+00
   &DENS [&Type "Double"]       8.9532000000001943e-02
   &ETOT [&Type "Double"]       1.5487210000000005e+00
   &POP [&Type "Double"]       4.3542900000000095e-01
   &TRAFO [&Type "Double"]       4.0091999999999572e-02
   &DIIS [&Type "Double"]       5.0389000000000017e-02
   &SOSCF [&Type "Double"]       7.6724899999999829e-01
   &XC [&Type "Double"]       1.5780999999999987e+00
   &FOCKSTART [&Type "Double"]       2.5819999999999732e-02
   &SOLV [&Type "Double"]       8.1962500000000205e-01
   &SOLV_INIT [&Type "Double"]       1.0458399999999979e-01
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       7.4202000000010315e-02
   &INT_DENS [&Type "Double"]       7.5739000000000889e-02
   &INT_DENSIO [&Type "Double"]       2.4273389849999999e+03
   &INT_FUNC [&Type "Double"]       6.8210000000039628e-03
   &INT_POT [&Type "Double"]       7.5338999999984502e-02
   &INT_POTIO [&Type "Double"]       3.1069999999959741e-03
   &INT_SUM [&Type "Double"]       1.6199999999977344e-03
   &SPLITRIJ [&Type "Double"]       5.0852899999999912e-01
   &COSX [&Type "Double"]       5.4484880000000029e+00
$End
$VdW_Correction
   &GeometryIndex 156
   &vdW [&Type "Double"]      -3.5604411403985875e-02
$End
$Single_Point_Data
   &GeometryIndex 156
   &FinalEnergy [&Type "Double"]      -1.9671370865794736e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 156
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7718691136113289e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7829410897483289e+01
1                                      2.7125042842315463e+00
2                                     -5.7473110976024167e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.5988353875739509e+01
1                                     -1.4910632017893493e+00
2                                      7.4211835861160473e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.8410570217437794e+00
1                                      1.2214410824421971e+00
2                                      1.6738724885136307e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 157
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.559097247699    3.416084944428    2.970169879871
              C     -3.447206692441    4.934572299539    2.683517156330
              C     -1.242166874959    4.426104177955    4.060282135917
              C     -1.180346267824    2.355545036311    5.711349376215
              C     -3.297850125938    0.844161894853    5.988765675684
              C     -5.487522221308    1.368435414165    4.620964443201
              H     -7.258775090923    3.823466158070    1.909954340735
              H     -7.134888226439    0.176941870180    4.842401479907
              H     -3.484687455631    6.522439097045    1.393512285295
              H      0.508693008652    1.897261545536    6.770445821783
              H     -3.245903655230   -0.749924682185    7.267534962209
              C      0.886408430659    6.125135634323    3.705910653557
              N      2.932603628842    6.196188610152    5.307701148687
              H      3.012129476671    5.024184707401    6.816954683988
              H      3.848370508230    7.861308968336    5.534387936204
              H      0.536295788596    7.860271825697    2.680424615105
              H      2.145919285020    4.408968628607   -0.522200633973
              Cu     3.699917693283    4.627676467600    1.792912677608
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 157
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1348362397204870e-01
1                                     -2.0142984513402151e-01
2                                      2.3627298304581501e-01
3                                     -2.0312553166759173e-01
4                                     -1.3314489488701042e-01
5                                     -1.0868975882052556e-01
6                                      1.5438111172671121e-01
7                                      1.5732060187812924e-01
8                                      1.5415908505151332e-01
9                                      1.4149979452152051e-01
10                                     1.5391013247357122e-01
11                                     1.4184550428741005e-02
12                                    -2.8900492499635178e-01
13                                     3.0713714595971964e-01
14                                     3.1468878587432303e-01
15                                     1.8489377513963690e-01
16                                    -1.8495090794885094e-01
17                                     4.1538152132702777e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 157
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1699547615914518e-01
1                                     -6.6171197309399687e-02
2                                     -1.4087534400830659e-01
3                                     -7.6646020088050548e-02
4                                     -1.1678368007311590e-01
5                                     -9.8047078118457698e-02
6                                      1.5674204044051421e-01
7                                      1.5664382525002929e-01
8                                      1.6259277825690976e-01
9                                      1.5779637277108660e-01
10                                     1.5650132139996109e-01
11                                    -1.6575610197088775e-01
12                                     1.2053421080983906e-01
13                                     2.1043840132998870e-01
14                                     2.2009985515353270e-01
15                                     1.8524655607746543e-01
16                                    -1.2986964093184894e-01
17                                     3.8454917717017878e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 157
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4356948663317062e+00
1                                      1.3734131425207956e+00
2                                      9.7018284252251485e-01
3                                      1.3110367768534961e+00
4                                      9.6740773919428347e-01
5                                      1.2686508346346494e+00
6                                      1.0344567444331323e+00
7                                      1.4564066620924969e+00
8                                      9.6687284520943106e-01
9                                      1.3693289567492899e+00
10                                     9.6647806445843232e-01
11                                     9.6257268600661205e-01
12                                     1.1340136954771805e+00
13                                     9.5200185839429852e-01
14                                     1.0677301627308725e-01
15                                     6.3138900125505870e-01
16                                     8.8323152756210288e-01
17                                     8.8286470677572648e-01
18                                     2.9880254086749530e-01
19                                     8.3360212645595388e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134836239720514e+00
1                                      6.2014298451340197e+00
2                                      5.7637270169541814e+00
3                                      6.2031255316675935e+00
4                                      6.1331448948870086e+00
5                                      6.1086897588205273e+00
6                                      8.4561888827328890e-01
7                                      8.4267939812187076e-01
8                                      8.4584091494848679e-01
9                                      8.5850020547847961e-01
10                                     8.4608986752642801e-01
11                                     5.9858154495712679e+00
12                                     7.2890049249963456e+00
13                                     6.9286285404028058e-01
14                                     6.8531121412567675e-01
15                                     8.1510622486036355e-01
16                                     1.1849509079488507e+00
17                                     2.8584618478672986e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1348362397205136e-01
1                                     -2.0142984513401974e-01
2                                      2.3627298304581856e-01
3                                     -2.0312553166759351e-01
4                                     -1.3314489488700865e-01
5                                     -1.0868975882052734e-01
6                                      1.5438111172671110e-01
7                                      1.5732060187812924e-01
8                                      1.5415908505151321e-01
9                                      1.4149979452152039e-01
10                                     1.5391013247357199e-01
11                                     1.4184550428732123e-02
12                                    -2.8900492499634556e-01
13                                     3.0713714595971942e-01
14                                     3.1468878587432325e-01
15                                     1.8489377513963645e-01
16                                    -1.8495090794885072e-01
17                                     4.1538152132701356e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8760140891936921e+00
1                                      3.9888917820732939e+00
2                                      3.5053916840994788e+00
3                                      3.9416442213852436e+00
4                                      3.9150103986320879e+00
5                                      3.8869091845969557e+00
6                                      9.6343581031132630e-01
7                                      9.6133841956722921e-01
8                                      9.6828143578773562e-01
9                                      9.7559154974970719e-01
10                                     9.6436103352413771e-01
11                                     3.9450953323707356e+00
12                                     3.3096940901758369e+00
13                                     9.1647996069187065e-01
14                                     9.0888088494736929e-01
15                                     9.8648611706191591e-01
16                                     9.9826543741078178e-01
17                                     1.8775064044014727e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8760140891936645e+00
1                                      3.9888917820733925e+00
2                                      3.5053916840995241e+00
3                                      3.9416442213850713e+00
4                                      3.9150103986318179e+00
5                                      3.8869091845968438e+00
6                                      9.6343581031132608e-01
7                                      9.6133841956723998e-01
8                                      9.6828143578775494e-01
9                                      9.7559154974970086e-01
10                                     9.6436103352406977e-01
11                                     3.9450953323707507e+00
12                                     3.3096940901757872e+00
13                                     9.1647996069186122e-01
14                                     9.0888088494736108e-01
15                                     9.8648611706190503e-01
16                                     9.9826543741075691e-01
17                                     1.8775064044014229e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 157
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671010542145164e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 157
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671010542145164e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831287007824002e+01
   &eCorr [&Type "Double"]      -3.8560106206957543e+00
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              H     -3.487498115961    6.523477558004    1.395431544081
              H      0.512319278949    1.893554650781    6.761802479607
              H     -3.243314976840   -0.751516670590    7.265116198158
              C      0.888934692334    6.122691953994    3.699866033032
              N      2.926960026729    6.197401720812    5.308718854177
              H      2.998885289364    5.027699523019    6.819722513914
              H      3.839047422502    7.863950499509    5.537359130718
              H      0.539322141629    7.858578963277    2.675785416485
              H      2.160586386663    4.407880036368   -0.525159770383
              Cu     3.711255531187    4.623931032829    1.796549591958
$End
$SCF_Energy
   &GeometryIndex 160
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671010874572999e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 160
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671010874572999e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831482381459438e+01
   &eCorr [&Type "Double"]      -3.8559849462169078e+00
   &eXC [&Type "Double"]      -9.2687467327676345e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 160
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7735344000000002e-02
   &NPoints [&Type "Integer"] 1642
   &SurfaceArea [&Type "Double"]       6.2322302706000005e+02
$End
$SCF_Timings
   &GeometryIndex 160
   &TOTAL [&Type "Double"]       1.0740868000000001e+01
   &PREP [&Type "Double"]       1.3489360000000001e+00
   &FOCK [&Type "Double"]       9.0218369999999979e+00
   &DENS [&Type "Double"]       1.2426199999999987e-01
   &ETOT [&Type "Double"]       7.3490999999997086e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       3.9994000000000085e-02
   &DIIS [&Type "Double"]       6.3153000000000237e-02
   &SOSCF [&Type "Double"]       2.9955900000000080e-01
   &XC [&Type "Double"]       1.7889940000000015e+00
   &FOCKSTART [&Type "Double"]       1.4061499999999794e-01
   &SOLV [&Type "Double"]       9.1744800000000204e-01
   &SOLV_INIT [&Type "Double"]       1.0754299999999994e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.4783000000002726e-02
   &INT_DENS [&Type "Double"]       9.2274999999992779e-02
   &INT_DENSIO [&Type "Double"]       2.0377703759999997e+03
   &INT_FUNC [&Type "Double"]       8.1509999999940241e-03
   &INT_POT [&Type "Double"]       9.9393000000000065e-02
   &INT_POTIO [&Type "Double"]       2.8870000000082996e-03
   &INT_SUM [&Type "Double"]       1.7875200000000158e-01
   &SPLITRIJ [&Type "Double"]       4.3821100000000035e-01
   &COSX [&Type "Double"]       4.5799819999999993e+00
$End
$VdW_Correction
   &GeometryIndex 160
   &vdW [&Type "Double"]      -3.5620357566261474e-02
$End
$Single_Point_Data
   &GeometryIndex 160
   &FinalEnergy [&Type "Double"]      -1.9671367078148662e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 160
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4897247287254731e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.3579865803153182e-05
1                                     -9.2376368999145317e-07
2                                     -9.3212715162505647e-06
3                                      6.0248374274594983e-06
4                                     -4.2594122781417946e-05
5                                      2.1433106033262814e-05
6                                     -9.4408386917685426e-05
7                                     -5.2208670493826908e-05
8                                      1.1081177282819838e-04
9                                      1.1740424178142148e-06
10                                     5.3292771812600082e-05
11                                    -2.7351991591652216e-05
12                                    -4.8158419772170524e-05
13                                     3.0489169964178879e-06
14                                    -2.1122805131588317e-05
15                                     1.3185107310983752e-05
16                                    -2.5533780106523786e-05
17                                     2.3157916354309424e-05
18                                    -1.2096060840130094e-07
19                                    -1.6229631802280561e-05
20                                    -1.4640785018197130e-05
21                                     8.7394077991735110e-06
22                                    -5.3557938400005084e-06
23                                    -2.1890541079827382e-06
24                                     7.6824962143581354e-06
25                                    -1.6619633537007223e-05
26                                    -7.9428394817223768e-06
27                                    -5.2457987238804598e-06
28                                     3.0607126822419523e-05
29                                     1.1900300815774110e-05
30                                    -6.8526560642554612e-06
31                                     5.3487596739748393e-06
32                                     1.4000612441075760e-05
33                                     3.1906798695711999e-03
34                                    -3.8379918219840839e-03
35                                    -9.3817648127914807e-03
36                                    -5.2894817377796847e-05
37                                    -7.9165617951591175e-05
38                                    -2.4440644175749123e-04
39                                    -4.9976122653360312e-05
40                                     2.8539793199796934e-05
41                                    -2.5144302374884736e-05
42                                    -6.3970733527680680e-05
43                                     1.0235046075307482e-05
44                                    -4.0418231490491779e-06
45                                     3.7856693285039875e-05
46                                     3.5017512267522489e-05
47                                     6.4242871837292585e-05
48                                    -2.5867831843243566e-03
49                                     3.7305836634373814e-03
50                                     9.3847430067163333e-03
51                                    -3.9051147455586429e-04
52                                     1.7994926764108312e-04
53                                     1.0763646128560339e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 161
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.562127357679    3.419663608236    2.976170649092
              C     -3.449111125333    4.935924950584    2.685170426245
              C     -1.241433612256    4.424000932943    4.055523786637
              C     -1.177458650531    2.351934824037    5.703907654237
              C     -3.295876894134    0.842271373451    5.985564897216
              C     -5.488695300646    1.370273261448    4.624645052739
              H     -7.264247004078    3.830326145751    1.921050471868
              H     -7.136785601148    0.180442351191    4.849349467118
              H     -3.488421968819    6.525068527812    1.396898449041
              H      0.514249364306    1.890330188843    6.757300927025
              H     -3.241902236247   -0.753422320158    7.262300620632
              C      0.889137482201    6.122315070977    3.698907837919
              N      2.925485805368    6.199960635178    5.310086473281
              H      2.996117461849    5.032277179309    6.822765240991
              H      3.837119764349    7.866967130297    5.537378619561
              H      0.538935887188    7.856777031046    2.672590619203
              H      2.162245296354    4.402567637983   -0.523672684172
              Cu     3.714662650815    4.621144069086    1.799050129687
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 161
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1346729138431222e-01
1                                     -2.0064349712166951e-01
2                                      2.3269090468651843e-01
3                                     -2.0296667962194448e-01
4                                     -1.3354341737230868e-01
5                                     -1.0858403545564066e-01
6                                      1.5433988370098040e-01
7                                      1.5729099913804223e-01
8                                      1.5418409904683661e-01
9                                      1.4178554532101129e-01
10                                     1.5386631275840901e-01
11                                     1.8286735551287236e-02
12                                    -2.9003519183014959e-01
13                                     3.0691403105014514e-01
14                                     3.1455948569106251e-01
15                                     1.8455670511624156e-01
16                                    -1.8572209997500155e-01
17                                     4.1648751070027501e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 161
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1696713711328410e-01
1                                     -6.6417393423319204e-02
2                                     -1.4087382338499310e-01
3                                     -7.6851766445132697e-02
4                                     -1.1676961780643236e-01
5                                     -9.8135924077501713e-02
6                                      1.5673363952094099e-01
7                                      1.5663266336609627e-01
8                                      1.6255890672447582e-01
9                                      1.5783919754914943e-01
10                                     1.5649423543594554e-01
11                                    -1.6577647955411923e-01
12                                     1.2088567844599041e-01
13                                     2.1034621767087947e-01
14                                     2.2003020533124107e-01
15                                     1.8505972209019483e-01
16                                    -1.2946916023657429e-01
17                                     3.8468083590618107e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 161
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4353101939298807e+00
1                                      1.3736231746486023e+00
2                                      9.7022003394481537e-01
3                                      1.3117544208470309e+00
4                                      9.6744799612387400e-01
5                                      1.2689133712546623e+00
6                                      1.0349458914013077e+00
7                                      1.4563433543497355e+00
8                                      9.6679533993346412e-01
9                                      1.3694012865612035e+00
10                                     9.6650954695057922e-01
11                                     9.6259248157790456e-01
12                                     1.1338314659449147e+00
13                                     9.5259836291151623e-01
14                                     1.0717865862586919e-01
15                                     6.2818798226025208e-01
16                                     8.8335004017376972e-01
17                                     8.8298579737390481e-01
18                                     2.9876982563283783e-01
19                                     8.3232853629896431e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134672913843140e+00
1                                      6.2006434971216660e+00
2                                      5.7673090953134798e+00
3                                      6.2029666796219480e+00
4                                      6.1335434173723105e+00
5                                      6.1085840354556389e+00
6                                      8.4566011629901916e-01
7                                      8.4270900086195755e-01
8                                      8.4581590095316384e-01
9                                      8.5821445467898883e-01
10                                     8.4613368724159077e-01
11                                     5.9817132644487110e+00
12                                     7.2900351918301469e+00
13                                     6.9308596894985497e-01
14                                     6.8544051430893749e-01
15                                     8.1544329488375822e-01
16                                     1.1857220999750018e+00
17                                     2.8583512489299714e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1346729138431400e-01
1                                     -2.0064349712166596e-01
2                                      2.3269090468652021e-01
3                                     -2.0296667962194803e-01
4                                     -1.3354341737231046e-01
5                                     -1.0858403545563888e-01
6                                      1.5433988370098084e-01
7                                      1.5729099913804245e-01
8                                      1.5418409904683616e-01
9                                      1.4178554532101117e-01
10                                     1.5386631275840923e-01
11                                     1.8286735551289013e-02
12                                    -2.9003519183014692e-01
13                                     3.0691403105014503e-01
14                                     3.1455948569106251e-01
15                                     1.8455670511624178e-01
16                                    -1.8572209997500178e-01
17                                     4.1648751070028567e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8759610622124674e+00
1                                      3.9871638737904487e+00
2                                      3.5101497527149625e+00
3                                      3.9409515650174711e+00
4                                      3.9152792264603704e+00
5                                      3.8868106016451121e+00
6                                      9.6343560175611187e-01
7                                      9.6134777333945209e-01
8                                      9.6815776174490864e-01
9                                      9.7546452826346453e-01
10                                     9.6439480922984422e-01
11                                     3.9423776713768461e+00
12                                     3.3101065561367289e+00
13                                     9.1671120052505484e-01
14                                     9.0902579009238471e-01
15                                     9.8655740312099283e-01
16                                     9.9788824352211636e-01
17                                     1.8733618784939026e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8759610622123146e+00
1                                      3.9871638737905259e+00
2                                      3.5101497527149261e+00
3                                      3.9409515650174738e+00
4                                      3.9152792264605729e+00
5                                      3.8868106016451103e+00
6                                      9.6343560175610854e-01
7                                      9.6134777333943056e-01
8                                      9.6815776174497170e-01
9                                      9.7546452826351215e-01
10                                     9.6439480922985898e-01
11                                     3.9423776713768586e+00
12                                     3.3101065561368817e+00
13                                     9.1671120052505273e-01
14                                     9.0902579009242057e-01
15                                     9.8655740312099738e-01
16                                     9.9788824352210170e-01
17                                     1.8733618784939452e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 161
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671010826783674e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 161
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671010826783674e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831190953440256e+01
   &eCorr [&Type "Double"]      -3.8559420264260078e+00
   &eXC [&Type "Double"]      -9.2687132979866263e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 161
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7735600000000006e-02
   &NPoints [&Type "Integer"] 1643
   &SurfaceArea [&Type "Double"]       6.2327878901199995e+02
$End
$SCF_Timings
   &GeometryIndex 161
   &TOTAL [&Type "Double"]       1.5470338999999999e+01
   &PREP [&Type "Double"]       3.7460939999999998e+00
   &FOCK [&Type "Double"]       1.3106767999999999e+01
   &DENS [&Type "Double"]       9.3750999999997475e-02
   &ETOT [&Type "Double"]       5.4579999999998741e-02
   &POP [&Type "Double"]       4.3837300000000212e-01
   &TRAFO [&Type "Double"]       4.6903000000000361e-02
   &DIIS [&Type "Double"]       5.0593999999999362e-02
   &SOSCF [&Type "Double"]       3.0662400000000289e-01
   &XC [&Type "Double"]       3.2998219999999998e+00
   &FOCKSTART [&Type "Double"]       2.7228000000003139e-02
   &SOLV [&Type "Double"]       6.5550299999999417e-01
   &SOLV_INIT [&Type "Double"]       1.0057299999999980e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.1813999999991829e-02
   &INT_DENS [&Type "Double"]       7.2553999999989571e-02
   &INT_DENSIO [&Type "Double"]       3.6797307799999990e+03
   &INT_FUNC [&Type "Double"]       6.7020000000228563e-03
   &INT_POT [&Type "Double"]       6.8125000000013536e-02
   &INT_POTIO [&Type "Double"]       3.1479999999906028e-03
   &INT_SUM [&Type "Double"]       1.9313800000000469e-01
   &SPLITRIJ [&Type "Double"]       2.4835610000000039e+00
   &COSX [&Type "Double"]       5.8254079999999986e+00
$End
$VdW_Correction
   &GeometryIndex 161
   &vdW [&Type "Double"]      -3.5618387973719329e-02
$End
$Single_Point_Data
   &GeometryIndex 161
   &FinalEnergy [&Type "Double"]      -1.9671367010663412e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 161
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7697936366813791e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7896421353509627e+01
1                                      2.6746746351326487e+00
2                                     -5.7551660311151043e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6034809396969688e+01
1                                     -1.4549647291063241e+00
2                                      7.4039429894116031e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.8616119565399387e+00
1                                      1.2197099060263246e+00
2                                      1.6487769582964988e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 162
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.560082037941    3.418517637900    2.973232181967
              C     -3.446620405149    4.934068376675    2.681763547717
              C     -1.239523397866    4.422710500129    4.053264005564
              C     -1.176604365682    2.351958028709    5.703340461028
              C     -3.295463056282    0.842998590360    5.985458481663
              C     -5.487686148279    1.370414253091    4.623352369980
              H     -7.261745620047    3.828736935552    1.917203768866
              H     -7.136125798230    0.181137800459    4.848430392432
              H     -3.485129277916    6.522210054629    1.392231209369
              H      0.514625698447    1.890817396500    6.757704633287
              H     -3.242298511837   -0.751686847847    7.263488593850
              C      0.891529248865    6.120306166399    3.696103467069
              N      2.928964125771    6.199071369364    5.309917908629
              H      2.999933699600    5.032810210625    6.823678813009
              H      3.841284512683    7.865866632173    5.536006118105
              H      0.542333210467    7.854131962773    2.668368022843
              H      2.134093023213    4.415445102490   -0.499324221910
              Cu     3.710409061744    4.619308428031    1.800768884854
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 162
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1344978076223189e-01
1                                     -2.0080635772211508e-01
2                                      2.3596770130339184e-01
3                                     -2.0379635457094114e-01
4                                     -1.3353519447409745e-01
5                                     -1.0908576508564316e-01
6                                      1.5422262116998819e-01
7                                      1.5712282748981021e-01
8                                      1.5399581842995513e-01
9                                      1.4164923192472201e-01
10                                     1.5371930750942231e-01
11                                     1.4556972102341525e-02
12                                    -2.9187139298868026e-01
13                                     3.0672582888695366e-01
14                                     3.1425753605108264e-01
15                                     1.8423142025385530e-01
16                                    -1.8496532891062389e-01
17                                     4.2106090939294916e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 162
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1717781878358480e-01
1                                     -6.6765017650701530e-02
2                                     -1.4101911543541767e-01
3                                     -7.7181298413921517e-02
4                                     -1.1701487443157177e-01
5                                     -9.8620340213508406e-02
6                                      1.5667441360307477e-01
7                                      1.5655145221460431e-01
8                                      1.6248643754780967e-01
9                                      1.5778883842287150e-01
10                                     1.5643126825676734e-01
11                                    -1.6687365526589559e-01
12                                     1.1933194334345565e-01
13                                     2.1008808987894145e-01
14                                     2.1972740421295789e-01
15                                     1.8495797739716413e-01
16                                    -1.2710868652532792e-01
17                                     3.8772298184237997e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 162
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4354129646656248e+00
1                                      1.3736272384450310e+00
2                                      9.7024034421003902e-01
3                                      1.3120984914231812e+00
4                                      9.6753396010320647e-01
5                                      1.2695797091253445e+00
6                                      1.0313667205483910e+00
7                                      1.4558231968848130e+00
8                                      9.6691559814243755e-01
9                                      1.3697719182742332e+00
10                                     9.6661760502287775e-01
11                                     9.6266392893579700e-01
12                                     1.1316729851488005e+00
13                                     9.5344613778636966e-01
14                                     1.1035092708890787e-01
15                                     6.3254370981118080e-01
16                                     8.8354039932685824e-01
17                                     8.8322864096239018e-01
18                                     2.9825213737599332e-01
19                                     8.3046499838931298e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134497807622319e+00
1                                      6.2008063577221142e+00
2                                      5.7640322986966028e+00
3                                      6.2037963545709456e+00
4                                      6.1335351944740992e+00
5                                      6.1090857650856387e+00
6                                      8.4577737883001169e-01
7                                      8.4287717251018968e-01
8                                      8.4600418157004453e-01
9                                      8.5835076807527788e-01
10                                     8.4628069249057791e-01
11                                     5.9854430278976576e+00
12                                     7.2918713929886776e+00
13                                     6.9327417111304612e-01
14                                     6.8574246394891747e-01
15                                     8.1576857974614492e-01
16                                     1.1849653289106241e+00
17                                     2.8578939090607072e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1344978076223189e-01
1                                     -2.0080635772211419e-01
2                                      2.3596770130339717e-01
3                                     -2.0379635457094558e-01
4                                     -1.3353519447409923e-01
5                                     -1.0908576508563872e-01
6                                      1.5422262116998831e-01
7                                      1.5712282748981032e-01
8                                      1.5399581842995547e-01
9                                      1.4164923192472212e-01
10                                     1.5371930750942209e-01
11                                     1.4556972102342414e-02
12                                    -2.9187139298867759e-01
13                                     3.0672582888695388e-01
14                                     3.1425753605108253e-01
15                                     1.8423142025385508e-01
16                                    -1.8496532891062412e-01
17                                     4.2106090939292784e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8759443998303489e+00
1                                      3.9873192992025484e+00
2                                      3.5028034770888272e+00
3                                      3.9417267133494205e+00
4                                      3.9149776318978677e+00
5                                      3.8868688267017077e+00
6                                      9.6344822941013453e-01
7                                      9.6138674292410986e-01
8                                      9.6821147491068704e-01
9                                      9.7550442464891063e-01
10                                     9.6441900009250914e-01
11                                     3.9446466323902474e+00
12                                     3.3078194145673034e+00
13                                     9.1685982028117730e-01
14                                     9.0924670578570466e-01
15                                     9.8724913579040108e-01
16                                     9.9857620290858540e-01
17                                     1.8735537878148349e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8759443998302290e+00
1                                      3.9873192992022659e+00
2                                      3.5028034770888228e+00
3                                      3.9417267133493592e+00
4                                      3.9149776318978642e+00
5                                      3.8868688267018907e+00
6                                      9.6344822941011876e-01
7                                      9.6138674292419224e-01
8                                      9.6821147491059967e-01
9                                      9.7550442464888965e-01
10                                     9.6441900009251069e-01
11                                     3.9446466323902722e+00
12                                     3.3078194145673301e+00
13                                     9.1685982028118262e-01
14                                     9.0924670578570788e-01
15                                     9.8724913579036588e-01
16                                     9.9857620290857430e-01
17                                     1.8735537878148776e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 162
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671006581763600e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 162
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671006581763600e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831967874208431e+01
   &eCorr [&Type "Double"]      -3.8560955264758325e+00
   &eXC [&Type "Double"]      -9.2688063400684257e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 162
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7684560000000004e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.2282760656799996e+02
$End
$SCF_Timings
   &GeometryIndex 162
   &TOTAL [&Type "Double"]       1.2174246999999999e+01
   &PREP [&Type "Double"]       1.2546660000000001e+00
   &FOCK [&Type "Double"]       9.7975680000000001e+00
   &DENS [&Type "Double"]       1.0910999999999937e-01
   &ETOT [&Type "Double"]       9.0068000000000303e-01
   &POP [&Type "Double"]       4.5944299999999849e-01
   &TRAFO [&Type "Double"]       3.9035000000000153e-02
   &DIIS [&Type "Double"]       5.2270000000000039e-02
   &SOSCF [&Type "Double"]       4.0927200000000008e-01
   &XC [&Type "Double"]       2.0447730000000011e+00
   &FOCKSTART [&Type "Double"]       3.0732999999999677e-02
   &SOLV [&Type "Double"]       1.1319800000000009e+00
   &SOLV_INIT [&Type "Double"]       9.8957999999999879e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.6645999999995791e-02
   &INT_DENS [&Type "Double"]       1.0273600000002148e-01
   &INT_DENSIO [&Type "Double"]       3.3677063329999996e+03
   &INT_FUNC [&Type "Double"]       8.3789999999970277e-03
   &INT_POT [&Type "Double"]       9.3349000000004789e-02
   &INT_POTIO [&Type "Double"]       5.0099999999964062e-03
   &INT_SUM [&Type "Double"]       1.2269999999983128e-03
   &SPLITRIJ [&Type "Double"]       6.0698000000000052e-01
   &COSX [&Type "Double"]       6.0626559999999987e+00
$End
$VdW_Correction
   &GeometryIndex 162
   &vdW [&Type "Double"]      -3.5642893069674206e-02
$End
$Single_Point_Data
   &GeometryIndex 162
   &FinalEnergy [&Type "Double"]      -1.9671363010694297e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 162
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.5523318003151092e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -5.1435379797077534e-06
1                                      7.3489967559770843e-06
2                                     -1.2351088740444874e-05
3                                     -1.5831757323479974e-05
4                                     -1.3447369966379074e-05
5                                     -7.9831057083168421e-05
6                                      1.5184744639578274e-04
7                                      5.0946870252823983e-05
8                                     -1.4623677097885460e-04
9                                     -1.9933127517448397e-05
10                                    -6.0989125858353912e-05
11                                     4.1316787647633377e-05
12                                     6.9632943442873602e-05
13                                     2.3222205345864921e-05
14                                     3.3570951521541428e-05
15                                    -1.0885152450151869e-05
16                                     1.8820092715256872e-05
17                                    -2.2857893591365550e-05
18                                     8.3200381037842625e-06
19                                    -1.5532752582189506e-05
20                                    -1.2673968426302250e-05
21                                     6.5159790503629045e-06
22                                    -5.2629985370189849e-06
23                                    -3.1288712086914935e-06
24                                     3.1208384554375231e-06
25                                    -1.6014315253958775e-05
26                                    -1.0859745475330201e-05
27                                    -1.0389239069902856e-05
28                                    -3.1329207817271066e-06
29                                     1.2004315287788528e-05
30                                     1.8180068381577817e-06
31                                     1.1757764332779674e-05
32                                     1.0998247214321272e-05
33                                     2.5329391827617681e-03
34                                    -4.0392433732893106e-03
35                                    -9.6578909181238293e-03
36                                     3.6569178749795586e-04
37                                    -1.1728324928428547e-04
38                                    -5.5192892169792385e-05
39                                     8.1948713924889023e-05
40                                     3.5138647075572989e-06
41                                     4.6891950841701675e-05
42                                     6.9626692745068138e-05
43                                     1.4886930003100551e-05
44                                     1.2730944723987511e-05
45                                     5.5896263916593652e-05
46                                    -2.7894433625462890e-05
47                                    -1.5920034124929821e-04
48                                    -2.3544163207384725e-03
49                                     3.8756561946879245e-03
50                                     1.0157003555066518e-02
51                                    -9.3075885383867973e-04
52                                     2.9264756488624156e-04
53                                    -1.5429336794561864e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 163
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.560647455390    3.418954655250    2.974380769364
              C     -3.447026386959    4.934183717421    2.682072755733
              C     -1.239279654085    4.422147405764    4.052152550804
              C     -1.176183379375    2.351545112280    5.702276119106
              C     -3.295212480669    0.842823757264    5.985251624445
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0                                     -1.9671006633524541e+03
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$SCF_Energy
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0                                     -1.9671006700130292e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$DFT_Energy
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42                                    -6.1448167646225974e-05
43                                     2.0638118236523316e-05
44                                    -3.3307735060456294e-06
45                                     1.3143163873492730e-05
46                                     3.2192996362822711e-05
47                                     8.3975923662381438e-05
48                                    -2.6798456486287169e-03
49                                     3.8343280889162083e-03
50                                     9.5652216050547672e-03
51                                    -3.4639462289593609e-04
52                                     1.6954288749029787e-04
53                                     1.2667324740876806e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 166
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.563726105353    3.423424995918    2.980433068844
              C     -3.448760806030    4.936231801778    2.683894289903
              C     -1.238313519787    4.420047917831    4.047631950610
              C     -1.172832849556    2.346612042991    5.693867978887
              C     -3.292917229388    0.840002676903    5.980753069782
              C     -5.489059494904    1.372833863039    4.627251988997
              H     -7.268333994126    3.837999102663    1.930846180308
              H     -7.138604576894    0.185816634131    4.856207001392
              H     -3.489493979382    6.526481060637    1.396991006601
              H      0.521732667006    1.880638261801    6.740860740384
              H     -3.237385882035   -0.757091619351    7.255692614460
              C      0.894206125421    6.117092124933    3.688601951830
              N      2.921097595550    6.205241882935    5.313061581821
              H      2.982580529260    5.045213355317    6.831851575561
              H      3.828430717582    7.874676010990    5.538601794892
              H      0.543996323617    7.848560297974    2.657518147447
              H      2.152161754428    4.403770732284   -0.498784596126
              Cu     3.727116686152    4.611271455240    1.809708292729
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 166
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1342933903967101e-01
1                                     -1.9969592079201348e-01
2                                      2.3212326783610671e-01
3                                     -2.0378217538530041e-01
4                                     -1.3382479267305047e-01
5                                     -1.0906617432363319e-01
6                                      1.5421877226069314e-01
7                                      1.5710204092329061e-01
8                                      1.5407820395853378e-01
9                                      1.4214167337147376e-01
10                                     1.5370918497128350e-01
11                                     1.8689923312058099e-02
12                                    -2.9327808819597401e-01
13                                     3.0657691488337657e-01
14                                     3.1415588333864275e-01
15                                     1.8376412557845612e-01
16                                    -1.8584474738056045e-01
17                                     4.2236124735656233e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 166
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1715692557803781e-01
1                                     -6.6961621018340800e-02
2                                     -1.4101769737624448e-01
3                                     -7.7318846381555062e-02
4                                     -1.1699381187038949e-01
5                                     -9.8711530869391773e-02
6                                      1.5666228888864053e-01
7                                      1.5654687894790542e-01
8                                      1.6245368616260258e-01
9                                      1.5787163008794636e-01
10                                     1.5641977077608715e-01
11                                    -1.6677448545920992e-01
12                                     1.1951373371395491e-01
13                                     2.1005039668324099e-01
14                                     2.1966629147266370e-01
15                                     1.8476554780350152e-01
16                                    -1.2666149924332348e-01
17                                     3.8764619326024530e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 166
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4351105518859721e+00
1                                      1.3740127025014210e+00
2                                      9.7016769400812886e-01
3                                      1.3127937558593412e+00
4                                      9.6747517183925269e-01
5                                      1.2697548675386217e+00
6                                      1.0321761589797744e+00
7                                      1.4560877639658962e+00
8                                      9.6674306518836595e-01
9                                      1.3697764914115542e+00
10                                     9.6656104561333067e-01
11                                     9.6266038999613779e-01
12                                     1.1313247905136889e+00
13                                     9.5402398752939266e-01
14                                     1.1118290885351137e-01
15                                     6.2938715521548438e-01
16                                     8.8360953359978556e-01
17                                     8.8333758048708133e-01
18                                     2.9813042650691868e-01
19                                     8.2889087832949504e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1134293390396710e+00
1                                      6.1996959207920179e+00
2                                      5.7678767321638915e+00
3                                      6.2037821753852960e+00
4                                      6.1338247926730496e+00
5                                      6.1090661743236350e+00
6                                      8.4578122773930708e-01
7                                      8.4289795907670939e-01
8                                      8.4592179604146600e-01
9                                      8.5785832662852624e-01
10                                     8.4629081502871650e-01
11                                     5.9813100766879410e+00
12                                     7.2932780881959696e+00
13                                     6.9342308511662365e-01
14                                     6.8584411666135758e-01
15                                     8.1623587442154388e-01
16                                     1.1858447473805611e+00
17                                     2.8577638752643427e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1342933903967101e-01
1                                     -1.9969592079201792e-01
2                                      2.3212326783610848e-01
3                                     -2.0378217538529597e-01
4                                     -1.3382479267304959e-01
5                                     -1.0906617432363497e-01
6                                      1.5421877226069292e-01
7                                      1.5710204092329061e-01
8                                      1.5407820395853400e-01
9                                      1.4214167337147376e-01
10                                     1.5370918497128350e-01
11                                     1.8689923312058987e-02
12                                    -2.9327808819596957e-01
13                                     3.0657691488337635e-01
14                                     3.1415588333864242e-01
15                                     1.8376412557845612e-01
16                                    -1.8584474738056111e-01
17                                     4.2236124735657299e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8760657715812705e+00
1                                      3.9851758586514556e+00
2                                      3.5077082000401756e+00
3                                      3.9412930094157339e+00
4                                      3.9153530091485527e+00
5                                      3.8869199211165215e+00
6                                      9.6344720788143756e-01
7                                      9.6140526316674946e-01
8                                      9.6805429019365130e-01
9                                      9.7528958654367370e-01
10                                     9.6444736555314203e-01
11                                     3.9426698685294799e+00
12                                     3.3079649989651880e+00
13                                     9.1702477237975755e-01
14                                     9.0937524255275115e-01
15                                     9.8763524400506597e-01
16                                     9.9810516131662652e-01
17                                     1.8690421973617930e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8760657715811142e+00
1                                      3.9851758586513242e+00
2                                      3.5077082000401418e+00
3                                      3.9412930094155110e+00
4                                      3.9153530091484043e+00
5                                      3.8869199211164878e+00
6                                      9.6344720788140181e-01
7                                      9.6140526316676267e-01
8                                      9.6805429019364886e-01
9                                      9.7528958654363329e-01
10                                     9.6444736555317889e-01
11                                     3.9426698685295953e+00
12                                     3.3079649989653053e+00
13                                     9.1702477237976898e-01
14                                     9.0937524255276347e-01
15                                     9.8763524400508862e-01
16                                     9.9810516131661275e-01
17                                     1.8690421973617362e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 166
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671006760369930e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 166
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671006760369930e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831555963870585e+01
   &eCorr [&Type "Double"]      -3.8559990498111301e+00
   &eXC [&Type "Double"]      -9.2687555013681717e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 166
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7713963000000001e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.2299152024499995e+02
$End
$SCF_Timings
   &GeometryIndex 166
   &TOTAL [&Type "Double"]       1.0313332000000001e+01
   &PREP [&Type "Double"]       1.6275790000000001e+00
   &FOCK [&Type "Double"]       8.2225329999999985e+00
   &DENS [&Type "Double"]       8.8140999999996694e-02
   &ETOT [&Type "Double"]       5.3213000000001287e-02
   &POP [&Type "Double"]       4.5809699999999864e-01
   &TRAFO [&Type "Double"]       3.9738999999999081e-02
   &DIIS [&Type "Double"]       5.0933000000000117e-02
   &SOSCF [&Type "Double"]       1.0573870000000012e+00
   &XC [&Type "Double"]       1.8484159999999981e+00
   &FOCKSTART [&Type "Double"]       2.6577000000000739e-02
   &SOLV [&Type "Double"]       6.2369799999999964e-01
   &SOLV_INIT [&Type "Double"]       9.2610999999999999e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.1664999999990542e-02
   &INT_DENS [&Type "Double"]       7.0576999999994783e-02
   &INT_DENSIO [&Type "Double"]       2.3510809819999999e+03
   &INT_FUNC [&Type "Double"]       6.9450000000008671e-03
   &INT_POT [&Type "Double"]       6.7502000000005502e-02
   &INT_POTIO [&Type "Double"]       3.2470000000142107e-03
   &INT_SUM [&Type "Double"]       7.9231000000000495e-02
   &SPLITRIJ [&Type "Double"]       4.7801800000000050e-01
   &COSX [&Type "Double"]       5.3071910000000004e+00
$End
$VdW_Correction
   &GeometryIndex 166
   &vdW [&Type "Double"]      -3.5631369757572265e-02
$End
$Single_Point_Data
   &GeometryIndex 166
   &FinalEnergy [&Type "Double"]      -1.9671363074067506e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 166
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7677986079465664e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.7968954227457893e+01
1                                      2.6340587402396096e+00
2                                     -5.7534977056781891e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6088924649420498e+01
1                                     -1.4138536500999574e+00
2                                      7.3774735238025757e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.8800295780373943e+00
1                                      1.2202050901396522e+00
2                                      1.6239758181243866e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 167
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.561713295823    3.422286772647    2.977522661164
              C     -3.446303582937    4.934378889781    2.680507555971
              C     -1.236423867190    4.418748327924    4.045375025574
              C     -1.171984391106    2.346615332292    5.693293789037
              C     -3.292508305356    0.840713810439    5.980648085296
              C     -5.488068677318    1.372972949138    4.625978056921
              H     -7.265875214292    3.836428183140    1.927040573601
              H     -7.137962272826    0.186513255341    4.855312685482
              H     -3.486245734374    6.523633754709    1.392350444921
              H      0.522113809877    1.881093735164    6.741244152936
              H     -3.237775809912   -0.755380528038    7.256875054301
              C      0.896576128145    6.115071527492    3.685790127264
              N      2.924567300328    6.204354750707    5.312859577638
              H      2.986401062403    5.045749582912    6.832722509736
              H      3.832584508957    7.873580280657    5.537191786032
              H      0.547359700898    7.845904107083    2.653301588047
              H      2.124258278488    4.416722301569   -0.474378198026
              Cu     3.722894323599    4.609435565057    1.811353162428
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 167
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1360141584790640e-01
1                                     -1.9972652694275705e-01
2                                      2.3541685030111736e-01
3                                     -2.0458571476906418e-01
4                                     -1.3383515923463918e-01
5                                     -1.0939618691414754e-01
6                                      1.5403849072464326e-01
7                                      1.5691301577332450e-01
8                                      1.5387434373945652e-01
9                                      1.4199641075019898e-01
10                                     1.5353317650610909e-01
11                                     1.4835440207404460e-02
12                                    -2.9511711394398787e-01
13                                     3.0639788592598038e-01
14                                     3.1385470511501579e-01
15                                     1.8348200295878758e-01
16                                    -1.8499818524838152e-01
17                                     4.2691798089894206e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 167
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1737483154528316e-01
1                                     -6.7300284273372313e-02
2                                     -1.4115468438982681e-01
3                                     -7.7638902986024050e-02
4                                     -1.1723874550631042e-01
5                                     -9.9201366954143388e-02
6                                      1.5659981205359641e-01
7                                      1.5646167915439502e-01
8                                      1.6237644255548844e-01
9                                      1.5781659509548884e-01
10                                     1.5635294518712883e-01
11                                    -1.6787203134894391e-01
12                                     1.1792908389037660e-01
13                                     2.0979131161563258e-01
14                                     2.1936167021773190e-01
15                                     1.8465980481967315e-01
16                                    -1.2421847833958877e-01
17                                     3.9064998075405555e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 167
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4350246451957298e+00
1                                      1.3737854281930550e+00
2                                      9.7036278666167985e-01
3                                      1.3131354050156148e+00
4                                      9.6758270108828615e-01
5                                      1.2703626821968506e+00
6                                      1.0286208005048865e+00
7                                      1.4555199622748705e+00
8                                      9.6687803700354935e-01
9                                      1.3700778357588876e+00
10                                     9.6673210416530320e-01
11                                     9.6277598501493278e-01
12                                     1.1292467577119263e+00
13                                     9.5487447402346737e-01
14                                     1.1447518071573837e-01
15                                     6.3370445588847413e-01
16                                     8.8378746595127089e-01
17                                     8.8356982003683893e-01
18                                     2.9756859524757406e-01
19                                     8.2697360929555919e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136014158479073e+00
1                                      6.1997265269427588e+00
2                                      5.7645831496988880e+00
3                                      6.2045857147690660e+00
4                                      6.1338351592346401e+00
5                                      6.1093961869141502e+00
6                                      8.4596150927535652e-01
7                                      8.4308698422667527e-01
8                                      8.4612565626054315e-01
9                                      8.5800358924980036e-01
10                                     8.4646682349389091e-01
11                                     5.9851645597925920e+00
12                                     7.2951171139439888e+00
13                                     6.9360211407402028e-01
14                                     6.8614529488498399e-01
15                                     8.1651799704121264e-01
16                                     1.1849981852483811e+00
17                                     2.8573082019101083e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1360141584790728e-01
1                                     -1.9972652694275883e-01
2                                      2.3541685030111204e-01
3                                     -2.0458571476906595e-01
4                                     -1.3383515923464007e-01
5                                     -1.0939618691415021e-01
6                                      1.5403849072464348e-01
7                                      1.5691301577332473e-01
8                                      1.5387434373945685e-01
9                                      1.4199641075019964e-01
10                                     1.5353317650610909e-01
11                                     1.4835440207408013e-02
12                                    -2.9511711394398876e-01
13                                     3.0639788592597972e-01
14                                     3.1385470511501601e-01
15                                     1.8348200295878736e-01
16                                    -1.8499818524838108e-01
17                                     4.2691798089891719e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8757980505841623e+00
1                                      3.9850975942812576e+00
2                                      3.5003041113489957e+00
3                                      3.9419608139166904e+00
4                                      3.9150306324882358e+00
5                                      3.8866416846765253e+00
6                                      9.6348082103992483e-01
7                                      9.6143507365304393e-01
8                                      9.6810524569861067e-01
9                                      9.7532545380124314e-01
10                                     9.6447803919686792e-01
11                                     3.9451612060526022e+00
12                                     3.3056681706915718e+00
13                                     9.1716156610720911e-01
14                                     9.0959276912005815e-01
15                                     9.8830462191628787e-01
16                                     9.9879793517761706e-01
17                                     1.8690626139407840e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8757980505843230e+00
1                                      3.9850975942812594e+00
2                                      3.5003041113491173e+00
3                                      3.9419608139166309e+00
4                                      3.9150306324883157e+00
5                                      3.8866416846764542e+00
6                                      9.6348082103996835e-01
7                                      9.6143507365300929e-01
8                                      9.6810524569853085e-01
9                                      9.7532545380120372e-01
10                                     9.6447803919684461e-01
11                                     3.9451612060525987e+00
12                                     3.3056681706914883e+00
13                                     9.1716156610720412e-01
14                                     9.0959276912003195e-01
15                                     9.8830462191627455e-01
16                                     9.9879793517759730e-01
17                                     1.8690626139407058e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 167
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671002450468663e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 167
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671002450468663e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8832315262669624e+01
   &eCorr [&Type "Double"]      -3.8561514943481274e+00
   &eXC [&Type "Double"]      -9.2688466757017750e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 167
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7664322999999997e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.2249928811400002e+02
$End
$SCF_Timings
   &GeometryIndex 167
   &TOTAL [&Type "Double"]       1.4976524000000001e+01
   &PREP [&Type "Double"]       2.1968660000000000e+00
   &FOCK [&Type "Double"]       1.3308152999999999e+01
   &DENS [&Type "Double"]       1.2323899999999988e-01
   &ETOT [&Type "Double"]       1.1471900000000002e-01
   &POP [&Type "Double"]       6.1586999999999748e-01
   &TRAFO [&Type "Double"]       4.4709999999998473e-02
   &DIIS [&Type "Double"]       5.2531000000000105e-02
   &SOSCF [&Type "Double"]       5.0119300000000067e-01
   &XC [&Type "Double"]       2.9801050000000000e+00
   &FOCKSTART [&Type "Double"]       4.6918999999999933e-02
   &SOLV [&Type "Double"]       1.0423110000000024e+00
   &SOLV_INIT [&Type "Double"]       9.4475000000000087e-02
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2307000000000157e-01
   &INT_DENS [&Type "Double"]       1.1298599999999359e-01
   &INT_DENSIO [&Type "Double"]       5.1445292979999986e+03
   &INT_FUNC [&Type "Double"]       1.1188999999997229e-02
   &INT_POT [&Type "Double"]       9.4505999999998647e-02
   &INT_POTIO [&Type "Double"]       4.7350000000143666e-03
   &INT_SUM [&Type "Double"]       1.4100000000021318e-03
   &SPLITRIJ [&Type "Double"]       6.8759999999999621e-01
   &COSX [&Type "Double"]       8.7455780000000001e+00
$End
$VdW_Correction
   &GeometryIndex 167
   &vdW [&Type "Double"]      -3.5655714020825666e-02
$End
$Single_Point_Data
   &GeometryIndex 167
   &FinalEnergy [&Type "Double"]      -1.9671359007608871e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 167
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.5867054744574498e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2276490624459654e-05
1                                      7.3881750041144200e-06
2                                     -9.0625114456036981e-06
3                                     -2.1303598874117691e-05
4                                     -6.4169233175937152e-06
5                                     -8.6388356106846106e-05
6                                      1.8018017038701781e-04
7                                      7.8312373749859829e-05
8                                     -1.6996789538384680e-04
9                                     -2.3644202422716792e-05
10                                    -6.8666824395206827e-05
11                                     4.6930583753014175e-05
12                                     7.7623927605747285e-05
13                                     1.9007421074841257e-05
14                                     3.9268057410356814e-05
15                                    -6.3131843154244464e-06
16                                     2.6315500045866322e-05
17                                    -2.5691558593212208e-05
18                                     7.3571164787335501e-06
19                                    -1.3795164677217703e-05
20                                    -9.6529758125116813e-06
21                                     2.0201052565023100e-06
22                                    -4.0369323344697865e-06
23                                    -4.4196203540778939e-07
24                                     1.8495268315206850e-06
25                                    -1.2285038466757647e-05
26                                    -1.0842412458882860e-05
27                                    -1.2991147323107691e-05
28                                    -9.1224584155378142e-06
29                                     1.0793146331609959e-05
30                                     4.8773210736325155e-06
31                                     1.2043664850282839e-05
32                                     1.0638324090447501e-05
33                                     2.5744356509849954e-03
34                                    -4.1760829792325191e-03
35                                    -9.8918096789933022e-03
36                                     3.9362023657185316e-04
37                                    -1.0485754774422316e-04
38                                    -1.9805568045079823e-05
39                                     8.8785502990156170e-05
40                                    -1.8620251764345762e-07
41                                     5.3249366729803214e-05
42                                     7.5518897227604880e-05
43                                     1.5137085201858888e-05
44                                     1.8558358688082173e-05
45                                     3.2203119648370072e-05
46                                    -3.8998125633848101e-05
47                                    -1.7009842808736106e-04
48                                    -2.4483776110455825e-03
49                                     3.9778840942641010e-03
50                                     1.0333612784987236e-02
51                                    -9.1356548005412565e-04
52                                     2.9835967289343384e-04
53                                    -1.1928930972477823e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 168
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.562298943674    3.422652344941    2.978688087712
              C     -3.446762486192    4.934457334028    2.680830196032
              C     -1.236238269934    4.418211963400    4.044261689483
              C     -1.171598172742    2.346296030407    5.692278504073
              C     -3.292284052837    0.840615466297    5.980543269273
              C     -5.488322067340    1.373189095886    4.626934950389
              H     -7.266910306438    3.837253245105    1.929100004812
              H     -7.138336367321    0.187047334635    4.857033766863
              H     -3.487072615580    6.523816436942    1.392805325116
              H      0.522878166201    1.880686328223    6.739598104068
              H     -3.237268835303   -0.755454697502    7.256803713759
              C      0.897393059047    6.114236371572    3.683896999500
              N      2.922899225633    6.204077321510    5.312799041471
              H      2.982353833900    5.045813653995    6.832869851939
              H      3.829773877805    7.873670102199    5.538100664332
              H      0.548537952099    7.845554295181    2.652339603635
              H      2.129148580628    4.418022391742   -0.475938354393
              Cu     3.726001383608    4.608677579451    1.812043220257
$End
$SCF_Energy
   &GeometryIndex 168
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671002453088463e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 168
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671002453088463e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8832456116871157e+01
   &eCorr [&Type "Double"]      -3.8561525798093252e+00
   &eXC [&Type "Double"]      -9.2688608696680475e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 168
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7676752000000006e-02
   &NPoints [&Type "Integer"] 1645
   &SurfaceArea [&Type "Double"]       6.2252143669600002e+02
$End
$SCF_Timings
   &GeometryIndex 168
   &TOTAL [&Type "Double"]       1.7441260000000000e+01
   &PREP [&Type "Double"]       1.5289820000000001e+00
   &FOCK [&Type "Double"]       1.6054031999999999e+01
   &DENS [&Type "Double"]       9.1775999999995861e-02
   &ETOT [&Type "Double"]       5.2099999999998925e-02
   &TRAFO [&Type "Double"]       4.0511000000002184e-02
   &DIIS [&Type "Double"]       5.2017000000000202e-02
   &SOSCF [&Type "Double"]       2.9909100000000199e-01
   &XC [&Type "Double"]       6.5282279999999968e+00
   &FOCKSTART [&Type "Double"]       2.7644999999997921e-02
   &SOLV [&Type "Double"]       6.2299700000000424e-01
   &SOLV_INIT [&Type "Double"]       1.1185300000000020e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       7.6754000000001099e-02
   &INT_DENS [&Type "Double"]       8.1151999999994562e-02
   &INT_DENSIO [&Type "Double"]       3.4735749879999998e+03
   &INT_FUNC [&Type "Double"]       6.7610000000226655e-03
   &INT_POT [&Type "Double"]       7.5597999999986065e-02
   &INT_POTIO [&Type "Double"]       3.4409999999911456e-03
   &INT_SUM [&Type "Double"]       9.1692999999998026e-02
   &SPLITRIJ [&Type "Double"]       6.6406200000000060e-01
   &COSX [&Type "Double"]       7.9224059999999987e+00
$End
$VdW_Correction
   &GeometryIndex 168
   &vdW [&Type "Double"]      -3.5653120546841027e-02
$End
$Single_Point_Data
   &GeometryIndex 168
   &FinalEnergy [&Type "Double"]      -1.9671358984293931e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 168
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.5827088951198640e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.2069425194049803e-06
1                                     -2.8193408597145514e-06
2                                     -1.6953966733771429e-05
3                                     -2.6681950978781261e-05
4                                      2.4063419810153142e-06
5                                     -2.8817679474857962e-05
6                                      1.3358060849968191e-04
7                                      2.1898093988201248e-05
8                                     -8.1684085898818968e-05
9                                     -2.0875598830332116e-05
10                                    -2.1813418425997277e-05
11                                     4.0671438859110338e-05
12                                     2.7671058820763744e-05
13                                     4.4861168467221282e-06
14                                     1.3500027350314778e-05
15                                     1.5542349939939013e-06
16                                     5.7608823719524672e-06
17                                    -8.3247018483497797e-06
18                                     5.7745921150547438e-06
19                                    -1.5347694026200937e-05
20                                    -1.0358016720378552e-05
21                                    -2.0925351004323677e-07
22                                    -3.6735676614844861e-06
23                                     4.2255497626880181e-06
24                                     3.7961559549502095e-06
25                                    -1.0070712901418986e-05
26                                    -1.1221288359937470e-05
27                                    -5.5598312563812796e-06
28                                     1.2233513605360556e-05
29                                     1.3469294131536621e-05
30                                    -1.0055608512959827e-06
31                                     8.5589844019263019e-06
32                                     1.1023663959130819e-05
33                                     2.8817496095273252e-03
34                                    -4.1331850555680789e-03
35                                    -9.8726495783985537e-03
36                                     1.8912783515950924e-04
37                                    -9.9713819378334848e-05
38                                    -1.4418828756347581e-04
39                                     3.7557583019789584e-05
40                                     1.5172442529474514e-05
41                                     2.6165916790436947e-06
42                                     1.1537029658962455e-05
43                                    -6.0772386607334315e-06
44                                    -4.1870547994271546e-07
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52                                     2.7478026208713668e-04
53                                    -7.1201947140626465e-05
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                                                         0

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                                                         0

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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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              H      3.821932997285    7.878083417801    5.539987518186
              H      0.550070048949    7.843064703114    2.646749303807
              H      2.141352176632    4.412751129830   -0.476258736130
              Cu     3.736040643951    4.604706069249    1.817044704246
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$SCF_Energy
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                                                         0

0                                     -1.9671002653893861e+03
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                                                         0

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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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                                                         0

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9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4346610783250122e+00
1                                      1.3742602536409887e+00
2                                      9.7028526803373150e-01
3                                      1.3138762425442818e+00
4                                      9.6756482317564518e-01
5                                      1.2706069439235006e+00
6                                      1.0294804319652866e+00
7                                      1.4557666580459703e+00
8                                      9.6669395983183715e-01
9                                      1.3701342340655707e+00
10                                     9.6668122224076058e-01
11                                     9.6274782741501019e-01
12                                     1.1289130513951267e+00
13                                     9.5543425735500587e-01
14                                     1.1518627417501197e-01
15                                     6.3042912338312207e-01
16                                     8.8387228827000874e-01
17                                     8.8367691470334764e-01
18                                     2.9755986638371307e-01
19                                     8.2546902786497567e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1135730978462899e+00
1                                      6.1986687008430179e+00
2                                      5.7685731900595547e+00
3                                      6.2045474752786083e+00
4                                      6.1342167173233326e+00
5                                      6.1093433171503539e+00
6                                      8.4595384159367304e-01
7                                      8.4308973732836401e-01
8                                      8.4606243315670737e-01
9                                      8.5749845924813273e-01
10                                     8.4646613885457445e-01
11                                     5.9808041429288359e+00
12                                     7.2964856648102563e+00
13                                     6.9376736245650661e-01
14                                     6.8625158236818184e-01
15                                     8.1693990977626130e-01
16                                     1.1857874174646352e+00
17                                     2.8571970811512752e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1357309784628988e-01
1                                     -1.9866870084301791e-01
2                                      2.3142680994044529e-01
3                                     -2.0454747527860828e-01
4                                     -1.3421671732333262e-01
5                                     -1.0934331715035395e-01
6                                      1.5404615840632696e-01
7                                      1.5691026267163599e-01
8                                      1.5393756684329263e-01
9                                      1.4250154075186727e-01
10                                     1.5353386114542555e-01
11                                     1.9195857071164113e-02
12                                    -2.9648566481025629e-01
13                                     3.0623263754349339e-01
14                                     3.1374841763181816e-01
15                                     1.8306009022373870e-01
16                                    -1.8578741746463523e-01
17                                     4.2802918848724758e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8759276469917783e+00
1                                      3.9829088287876733e+00
2                                      3.5054913828281364e+00
3                                      3.9414838665170553e+00
4                                      3.9154713409274589e+00
5                                      3.8867484839540465e+00
6                                      9.6347502671866903e-01
7                                      9.6144843326229923e-01
8                                      9.6796179440426444e-01
9                                      9.7511357830684031e-01
10                                     9.6450826736580342e-01
11                                     3.9428729289983089e+00
12                                     3.3059670249868578e+00
13                                     9.1734810372476749e-01
14                                     9.0972738866692993e-01
15                                     9.8864119631746972e-01
16                                     9.9838293181829396e-01
17                                     1.8646655385889588e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8759276469918138e+00
1                                      3.9829088287876937e+00
2                                      3.5054913828279943e+00
3                                      3.9414838665169967e+00
4                                      3.9154713409275823e+00
5                                      3.8867484839541460e+00
6                                      9.6347502671868623e-01
7                                      9.6144843326229235e-01
8                                      9.6796179440430752e-01
9                                      9.7511357830681766e-01
10                                     9.6450826736582584e-01
11                                     3.9428729289982876e+00
12                                     3.3059670249868347e+00
13                                     9.1734810372477515e-01
14                                     9.0972738866693326e-01
15                                     9.8864119631746461e-01
16                                     9.9838293181828952e-01
17                                     1.8646655385890085e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 171
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671002584907167e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 171
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671002584907167e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831990789912908e+01
   &eCorr [&Type "Double"]      -3.8560626286926647e+00
   &eXC [&Type "Double"]      -9.2688053418605577e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 171
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7695951000000003e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.2266459126899997e+02
$End
$SCF_Timings
   &GeometryIndex 171
   &TOTAL [&Type "Double"]       9.7008789999999987e+00
   &PREP [&Type "Double"]       1.4485699999999999e+00
   &FOCK [&Type "Double"]       8.2771949999999990e+00
   &DENS [&Type "Double"]       1.0414000000000101e-01
   &ETOT [&Type "Double"]       5.2588000000000523e-02
   &POP [&Type "Double"]       4.6438599999999930e-01
   &TRAFO [&Type "Double"]       4.2384999999999451e-02
   &DIIS [&Type "Double"]       6.4982000000000095e-02
   &SOSCF [&Type "Double"]       3.2684300000000022e-01
   &XC [&Type "Double"]       1.7644239999999987e+00
   &FOCKSTART [&Type "Double"]       3.8057000000000674e-02
   &SOLV [&Type "Double"]       6.4639099999999994e-01
   &SOLV_INIT [&Type "Double"]       1.0564199999999979e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.7436000000004501e-02
   &INT_DENS [&Type "Double"]       8.0938999999996319e-02
   &INT_DENSIO [&Type "Double"]       2.2346451679999996e+03
   &INT_FUNC [&Type "Double"]       6.9370000000077425e-03
   &INT_POT [&Type "Double"]       8.0280000000003238e-02
   &INT_POTIO [&Type "Double"]       3.2369999999972698e-03
   &INT_SUM [&Type "Double"]       1.5659999999995122e-03
   &SPLITRIJ [&Type "Double"]       9.1982200000000169e-01
   &COSX [&Type "Double"]       5.2033999999999994e+00
$End
$VdW_Correction
   &GeometryIndex 171
   &vdW [&Type "Double"]      -3.5644133505962142e-02
$End
$Single_Point_Data
   &GeometryIndex 171
   &FinalEnergy [&Type "Double"]      -1.9671359026242226e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 171
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7657699801067275e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8041621528949385e+01
1                                      2.5926450994575747e+00
2                                     -5.7503201393445327e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6143722609852830e+01
1                                     -1.3721188398098905e+00
2                                      7.3496259028751121e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.8978989190965549e+00
1                                      1.2205262596476842e+00
2                                      1.5993057635305794e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 172
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.563581386643    3.426054731299    2.982104807717
              C     -3.446314911576    4.934738549656    2.679353795443
              C     -1.233571248591    4.414874263554    4.037314548873
              C     -1.167351629230    2.341378303044    5.683004903666
              C     -3.289481305781    0.838488725894    5.975834057106
              C     -5.488496778175    1.375490234556    4.628845704138
              H     -7.270338799778    3.844120123745    1.937367593563
              H     -7.139719740114    0.191739873609    4.862566040100
              H     -3.487825511326    6.525111947523    1.392602790966
              H      0.529737417708    1.871578885181    6.724323839795
              H     -3.233050985906   -0.759031874060    7.250231295701
              C      0.901565991384    6.109904648357    3.675120063509
              N      2.919688033922    6.209344519494    5.315551761068
              H      2.971765767644    5.058417550836    6.841430716526
              H      3.823682382465    7.880831760659    5.538166163856
              H      0.553066043054    7.838005162967    2.638125210374
              H      2.116358939814    4.418377355927   -0.449310684075
              Cu     3.735761682691    4.599397835774    1.822356029996
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 172
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1354604768915078e-01
1                                     -1.9886516404652088e-01
2                                      2.3468290450103257e-01
3                                     -2.0541726901961166e-01
4                                     -1.3414997138724338e-01
5                                     -1.0983103589463195e-01
6                                      1.5391419024414033e-01
7                                      1.5674117431605405e-01
8                                      1.5373829150585405e-01
9                                      1.4235589996232556e-01
10                                     1.5338235098936037e-01
11                                     1.5318861534085570e-02
12                                    -2.9833352324379891e-01
13                                     3.0604986279866875e-01
14                                     3.1345063495485448e-01
15                                     1.8282854428848072e-01
16                                    -1.8486111645356562e-01
17                                     4.3254141263931700e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 172
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1755294101745672e-01
1                                     -6.7873110088910948e-02
2                                     -1.4130963338081415e-01
3                                     -7.8131605871088361e-02
4                                     -1.1745565257413926e-01
5                                     -9.9780319096608672e-02
6                                      1.5653114029558368e-01
7                                      1.5637750539646034e-01
8                                      1.6227485338140524e-01
9                                      1.5785519524059488e-01
10                                     1.5628206669421363e-01
11                                    -1.6886795079066186e-01
12                                     1.1657241172829114e-01
13                                     2.0949793494054814e-01
14                                     2.1900754705608405e-01
15                                     1.8435544344572752e-01
16                                    -1.2129967750520243e-01
17                                     3.9351679214561130e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 172
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4347121046484019e+00
1                                      1.3742123704446987e+00
2                                      9.7034262665901783e-01
3                                      1.3142257035283860e+00
4                                      9.6767183011199664e-01
5                                      1.2712179697470101e+00
6                                      1.0259705577670568e+00
7                                      1.4552409788119662e+00
8                                      9.6681693984433192e-01
9                                      1.3705374451271697e+00
10                                     9.6677201913586397e-01
11                                     9.6281805150192290e-01
12                                     1.1267509054044447e+00
13                                     9.5626089666347691e-01
14                                     1.1859638974853040e-01
15                                     6.3467750338579054e-01
16                                     8.8405778579390049e-01
17                                     8.8391150671682039e-01
18                                     2.9698771848514666e-01
19                                     8.2348949233032931e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1135460476891570e+00
1                                      6.1988651640465235e+00
2                                      5.7653170954989648e+00
3                                      6.2054172690196072e+00
4                                      6.1341499713872398e+00
5                                      6.1098310358946337e+00
6                                      8.4608580975585990e-01
7                                      8.4325882568394583e-01
8                                      8.4626170849414617e-01
9                                      8.5764410003767444e-01
10                                     8.4661764901063963e-01
11                                     5.9846811384659135e+00
12                                     7.2983335232437945e+00
13                                     6.9395013720133136e-01
14                                     6.8654936504514597e-01
15                                     8.1717145571151972e-01
16                                     1.1848611164535656e+00
17                                     2.8567458587360690e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1354604768915699e-01
1                                     -1.9886516404652355e-01
2                                      2.3468290450103524e-01
3                                     -2.0541726901960722e-01
4                                     -1.3414997138723983e-01
5                                     -1.0983103589463372e-01
6                                      1.5391419024414010e-01
7                                      1.5674117431605417e-01
8                                      1.5373829150585383e-01
9                                      1.4235589996232556e-01
10                                     1.5338235098936037e-01
11                                     1.5318861534086459e-02
12                                    -2.9833352324379447e-01
13                                     3.0604986279866864e-01
14                                     3.1345063495485403e-01
15                                     1.8282854428848028e-01
16                                    -1.8486111645356562e-01
17                                     4.3254141263930990e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8758004269389570e+00
1                                      3.9830607247959193e+00
2                                      3.4981044028622374e+00
3                                      3.9422103816855145e+00
4                                      3.9151853581919118e+00
5                                      3.8868067208075718e+00
6                                      9.6349119598575961e-01
7                                      9.6148607168200817e-01
8                                      9.6802011926122500e-01
9                                      9.7517155210980855e-01
10                                     9.6453293495290793e-01
11                                     3.9453129784561867e+00
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15                                     9.8928622960086998e-01
16                                     9.9907646464838917e-01
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   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8758004269389508e+00
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16                                     9.9907646464838851e-01
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   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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$SCF_Energy
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                                                         0

0                                     -1.9670998157637825e+03
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                                                         0

0                                                        1
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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.2213864101900003e+02
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$SCF_Timings
   &GeometryIndex 172
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$VdW_Correction
   &GeometryIndex 172
   &vdW [&Type "Double"]      -3.5668311420653478e-02
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$Single_Point_Data
   &GeometryIndex 172
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$SCF_Nuc_Gradient
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7                                      6.1585737439926738e-05
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9                                     -1.7039848592897500e-05
10                                    -6.7615035773178293e-05
11                                     4.5850423153579942e-05
12                                     7.1924530496012879e-05
13                                     2.0203147461689231e-05
14                                     4.0681557248472828e-05
15                                    -9.4445404848843869e-06
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21                                     1.9711859754384170e-06
22                                    -3.6619749180733451e-06
23                                     1.7735347408368680e-06
24                                     1.7061295466151618e-06
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52                                     3.0463705030523531e-04
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$Geometry
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              H      0.554119578597    7.837540272564    2.637076321561
              H      2.121373427358    4.419615864228   -0.450845955181
              Cu     3.738944973223    4.598647062980    1.823131061177
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$SCF_Energy
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                                                         0

0                                     -1.9670998204266489e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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$Solvation_Details
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$Geometry
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$SCF_Energy
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$DFT_Energy
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18                                    -1.7447124408814926e-06
19                                    -1.1263306288700576e-05
20                                    -3.9618148944168359e-06
21                                     4.8039688050650084e-06
22                                    -6.1895241209512612e-07
23                                     5.4050614168511037e-06
24                                     5.2532080394064877e-06
25                                    -5.9872425585938112e-06
26                                    -5.5409727096116467e-06
27                                    -2.3616822022244258e-06
28                                     3.0018246302902102e-05
29                                     1.3442859742760936e-05
30                                    -7.1122325998041659e-06
31                                     6.8388347439973449e-06
32                                     1.3943360771261320e-05
33                                     3.3819908446739815e-03
34                                    -4.1971861890979737e-03
35                                    -1.0087567272745311e-02
36                                    -6.8249861947534604e-05
37                                    -9.1747355967448593e-05
38                                    -2.7926770429864163e-04
39                                    -3.0540175021047882e-05
40                                     7.9668936348755147e-06
41                                    -3.0795162747747156e-05
42                                    -4.7398406505337701e-05
43                                     1.2563951762272233e-05
44                                    -1.5796551869550650e-05
45                                     6.5873901173791187e-05
46                                     2.3455857913705325e-05
47                                     5.3761702018399076e-05
48                                    -2.6861044542838327e-03
49                                     4.0697705399812406e-03
50                                     1.0197807547553455e-02
51                                    -5.6452331035440812e-04
52                                     2.1521694639761157e-04
53                                     4.0013419242748900e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 175
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.566547766949    3.429304365015    2.987893888801
              C     -3.448125564100    4.935697484690    2.680631188166
              C     -1.232751120309    4.412548393788    4.032451067638
              C     -1.164704092874    2.337765059447    5.675940608204
              C     -3.287812757574    0.836710615033    5.973078720869
              C     -5.489779692930    1.377331142941    4.632721865634
              H     -7.275626111643    3.850533723542    1.948192511926
              H     -7.141818290930    0.195431807869    4.869932417197
              H     -3.491388484772    6.527341679524    1.395481548123
              H      0.534791708240    1.865086429139    6.712121052579
              H     -3.229653136411   -0.762052772993    7.245867163410
              C      0.904171402551    6.106893885987    3.668144934259
              N      2.912908861257    6.212248345564    5.317064465269
              H      2.956203518286    5.065084046804    6.845814756424
              H      3.812325664120    7.885841702060    5.541008141327
              H      0.555465817274    7.834672897467    2.631028306987
              H      2.134518600037    4.413772278104   -0.451017562214
              Cu     3.749715408287    4.594611514033    1.828633563723
$End
$SCF_Energy
   &GeometryIndex 175
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670998305651947e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 175
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670998305651947e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8832703317984340e+01
   &eCorr [&Type "Double"]      -3.8561656455378088e+00
   &eXC [&Type "Double"]      -9.2688868963522154e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 175
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7677636999999998e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.2226497561300005e+02
$End
$SCF_Timings
   &GeometryIndex 175
   &TOTAL [&Type "Double"]       8.8167249999999999e+00
   &PREP [&Type "Double"]       1.6536980000000001e+00
   &FOCK [&Type "Double"]       7.3418169999999998e+00
   &DENS [&Type "Double"]       1.0932599999999759e-01
   &ETOT [&Type "Double"]       7.0540000000000713e-02
   &TRAFO [&Type "Double"]       4.0366000000000568e-02
   &DIIS [&Type "Double"]       7.1022000000000141e-02
   &SOSCF [&Type "Double"]       3.2520400000000071e-01
   &XC [&Type "Double"]       1.6164280000000018e+00
   &FOCKSTART [&Type "Double"]       2.8207000000000093e-02
   &SOLV [&Type "Double"]       6.5662799999999866e-01
   &SOLV_INIT [&Type "Double"]       1.1931399999999992e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       8.6542000000011221e-02
   &INT_DENS [&Type "Double"]       8.9688999999994579e-02
   &INT_DENSIO [&Type "Double"]       2.1540427549999995e+03
   &INT_FUNC [&Type "Double"]       7.4880000000066005e-03
   &INT_POT [&Type "Double"]       8.9125999999994931e-02
   &INT_POTIO [&Type "Double"]       3.2449999999930590e-03
   &INT_SUM [&Type "Double"]       1.6200000000003989e-03
   &SPLITRIJ [&Type "Double"]       4.5917500000000078e-01
   &COSX [&Type "Double"]       4.6521129999999982e+00
$End
$VdW_Correction
   &GeometryIndex 175
   &vdW [&Type "Double"]      -3.5657832092594113e-02
$End
$Single_Point_Data
   &GeometryIndex 175
   &FinalEnergy [&Type "Double"]      -1.9671354883972872e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 175
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6006751137112422e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.0201257951413341e-05
1                                      2.1114470729634893e-06
2                                     -7.1976337221957379e-06
3                                     -1.9034086672872243e-06
4                                     -4.0802195086896243e-05
5                                      1.9845341852265297e-05
6                                     -9.2082049141099125e-05
7                                     -3.4063672929446137e-05
8                                      1.2292915419166229e-04
9                                      1.0894889586443633e-05
10                                     5.6278675963067955e-05
11                                    -2.4576900144221913e-05
12                                    -5.5210101592733556e-05
13                                    -7.2625515983248089e-06
14                                    -1.6781019070424900e-05
15                                     1.2583703579214513e-05
16                                    -2.3530702716119032e-05
17                                     3.0265602563791868e-05
18                                    -1.0655200898937499e-06
19                                    -9.8658306977841343e-06
20                                    -3.2107764409964495e-06
21                                     2.9614328249469182e-06
22                                    -1.2256488029614048e-06
23                                     5.8163893307541252e-06
24                                     4.3763488094634637e-06
25                                    -5.4568000937689986e-06
26                                    -8.2761860520105357e-06
27                                    -2.5562165904825627e-06
28                                     2.2808413473858642e-05
29                                     1.2932268272742350e-05
30                                    -3.9131233790694102e-06
31                                     6.9295320502674510e-06
32                                     1.2906546370528791e-05
33                                     3.4189214762587908e-03
34                                    -4.1870022894066683e-03
35                                    -1.0098741308764408e-02
36                                    -5.9542011089676046e-05
37                                    -6.7932500122125990e-05
38                                    -2.2952179470337765e-04
39                                    -4.2977554647700088e-05
40                                     1.1029871470240839e-05
41                                    -2.7478432269228492e-05
42                                    -5.7952204018269323e-05
43                                     1.4622660821500706e-05
44                                    -8.2963667506815309e-06
45                                     2.2525434186877131e-05
46                                     3.4891150047211745e-05
47                                     8.4548441823832258e-05
48                                    -2.7981667786888837e-03
49                                     4.0573832828023218e-03
50                                     1.0021054235804462e-02
51                                    -3.7709570154131943e-04
52                                     1.7108710344070866e-04
53                                     1.1378239979314346e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 176
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.567639246424    3.431372090153    2.990096202088
              C     -3.448851435733    4.937127349632    2.681709099072
              C     -1.232461026023    4.412046730751    4.031032886120
              C     -1.163304922751    2.335675155196    5.672531986346
              C     -3.286655889036    0.835288611999    5.970680178077
              C     -5.489953296512    1.378108374586    4.633225314956
              H     -7.277634285743    3.854156220512    1.952536219179
              H     -7.142272079831    0.196758970982    4.871290923853
              H     -3.492884639526    6.529862713359    1.397948843335
              H      0.537440210822    1.860820713296    6.705727162937
              H     -3.227617931478   -0.764832997457    7.241717739174
              C      0.904250178326    6.106471096013    3.666856100975
              N      2.910818987621    6.215720180250    5.318586536262
              H      2.952188769352    5.071541799478    6.849665248136
              H      3.809673045826    7.889883430992    5.540599253262
              H      0.555198993574    7.832107708319    2.626234737359
              H      2.137692131587    4.405696947671   -0.448226272760
              Cu     3.753906397510    4.591017502282    1.832776479952
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 176
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1360155725157028e-01
1                                     -1.9758801017256911e-01
2                                      2.3027366586803488e-01
3                                     -2.0534677857958794e-01
4                                     -1.3448354052342282e-01
5                                     -1.0977851368614555e-01
6                                      1.5389262730403352e-01
7                                      1.5670262232871401e-01
8                                      1.5383715106828588e-01
9                                      1.4291955629633901e-01
10                                     1.5337096887030344e-01
11                                     2.0114964089319010e-02
12                                    -2.9984788584811728e-01
13                                     3.0588442766598378e-01
14                                     3.1332396793772332e-01
15                                     1.8238057190386991e-01
16                                    -1.8559700852368266e-01
17                                     4.3354277125303398e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 176
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1752518505933285e-01
1                                     -6.8080337994818940e-02
2                                     -1.4131498716709512e-01
3                                     -7.8278990961972994e-02
4                                     -1.1742674899048477e-01
5                                     -9.9874406853009745e-02
6                                      1.5652086284691946e-01
7                                      1.5637242234756632e-01
8                                      1.6224103640061327e-01
9                                      1.5795510782195521e-01
10                                     1.5627200282921760e-01
11                                    -1.6870921532813465e-01
12                                     1.1675621308954653e-01
13                                     2.0946239550051404e-01
14                                     2.1894513364392909e-01
15                                     1.8414934755120238e-01
16                                    -1.2087397918764542e-01
17                                     3.9340932951162344e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 176
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4343613102464134e+00
1                                      1.3745802228481276e+00
2                                      9.7033121096334862e-01
3                                      1.3149497847301550e+00
4                                      9.6758758218628937e-01
5                                      1.2714068660599971e+00
6                                      1.0270137365932794e+00
7                                      1.4555548572318548e+00
8                                      9.6660318676841783e-01
9                                      1.3704635732843486e+00
10                                     9.6673019595709608e-01
11                                     9.6286573741647807e-01
12                                     1.1263168974414020e+00
13                                     9.5682316977618431e-01
14                                     1.1929886747315760e-01
15                                     6.3121486731695409e-01
16                                     8.8414461448421866e-01
17                                     8.8402973721487577e-01
18                                     2.9704857546117019e-01
19                                     8.2194274906171727e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136015572515703e+00
1                                      6.1975880101725735e+00
2                                      5.7697263341319625e+00
3                                      6.2053467785795853e+00
4                                      6.1344835405234237e+00
5                                      6.1097785136861464e+00
6                                      8.4610737269596603e-01
7                                      8.4329737767128643e-01
8                                      8.4616284893171367e-01
9                                      8.5708044370366077e-01
10                                     8.4662903112969712e-01
11                                     5.9798850359106810e+00
12                                     7.2998478858481146e+00
13                                     6.9411557233401688e-01
14                                     6.8667603206227645e-01
15                                     8.1761942809612997e-01
16                                     1.1855970085236829e+00
17                                     2.8566457228746948e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1360155725157028e-01
1                                     -1.9758801017257355e-01
2                                      2.3027366586803755e-01
3                                     -2.0534677857958528e-01
4                                     -1.3448354052342371e-01
5                                     -1.0977851368614644e-01
6                                      1.5389262730403397e-01
7                                      1.5670262232871357e-01
8                                      1.5383715106828633e-01
9                                      1.4291955629633923e-01
10                                     1.5337096887030288e-01
11                                     2.0114964089319010e-02
12                                    -2.9984788584811461e-01
13                                     3.0588442766598312e-01
14                                     3.1332396793772355e-01
15                                     1.8238057190387003e-01
16                                    -1.8559700852368288e-01
17                                     4.3354277125305174e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8759451082006162e+00
1                                      3.9806015334032061e+00
2                                      3.5038469591604935e+00
3                                      3.9416832039674095e+00
4                                      3.9155683662783609e+00
5                                      3.8867171585028384e+00
6                                      9.6349391304684717e-01
7                                      9.6150569392690100e-01
8                                      9.6784756127681726e-01
9                                      9.7492854751466118e-01
10                                     9.6456597162508095e-01
11                                     3.9429072960363420e+00
12                                     3.3039747828250636e+00
13                                     9.1767256692476784e-01
14                                     9.1009352317530012e-01
15                                     9.8965658472865214e-01
16                                     9.9866339703786533e-01
17                                     1.8600952248631160e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8759451082002094e+00
1                                      3.9806015334028597e+00
2                                      3.5038469591606392e+00
3                                      3.9416832039674254e+00
4                                      3.9155683662782890e+00
5                                      3.8867171585025133e+00
6                                      9.6349391304681720e-01
7                                      9.6150569392686736e-01
8                                      9.6784756127678206e-01
9                                      9.7492854751464419e-01
10                                     9.6456597162503765e-01
11                                     3.9429072960363607e+00
12                                     3.3039747828251187e+00
13                                     9.1767256692476706e-01
14                                     9.1009352317530590e-01
15                                     9.8965658472866225e-01
16                                     9.9866339703786267e-01
17                                     1.8600952248630591e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 176
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670998329817135e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 176
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670998329817135e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8832425574085676e+01
   &eCorr [&Type "Double"]      -3.8561244686326313e+00
   &eXC [&Type "Double"]      -9.2688550042718305e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 176
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7678545000000006e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.2231588774299996e+02
$End
$SCF_Timings
   &GeometryIndex 176
   &TOTAL [&Type "Double"]       1.7681343999999999e+01
   &PREP [&Type "Double"]       6.6998910000000000e+00
   &FOCK [&Type "Double"]       1.3732774999999998e+01
   &DENS [&Type "Double"]       1.0401000000000238e-01
   &ETOT [&Type "Double"]       5.3952999999999918e-02
   &POP [&Type "Double"]       6.4611200000000224e-01
   &TRAFO [&Type "Double"]       5.4984999999998507e-02
   &DIIS [&Type "Double"]       5.6332000000001159e-02
   &SOSCF [&Type "Double"]       1.9971399999999999e+00
   &XC [&Type "Double"]       4.8284720000000005e+00
   &FOCKSTART [&Type "Double"]       2.6924999999997645e-02
   &SOLV [&Type "Double"]       7.7573999999999899e-01
   &SOLV_INIT [&Type "Double"]       1.0985999999999940e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.1135400000003504e-01
   &INT_DENS [&Type "Double"]       1.0270299999997246e-01
   &INT_DENSIO [&Type "Double"]       5.4201531070000001e+03
   &INT_FUNC [&Type "Double"]       9.6440000000317383e-03
   &INT_POT [&Type "Double"]       1.1024699999998422e-01
   &INT_POTIO [&Type "Double"]       3.5939999999889949e-03
   &INT_SUM [&Type "Double"]       2.7267200000000180e-01
   &SPLITRIJ [&Type "Double"]       4.9196700000000337e-01
   &COSX [&Type "Double"]       5.0958479999999957e+00
$End
$VdW_Correction
   &GeometryIndex 176
   &vdW [&Type "Double"]      -3.5656282141712008e-02
$End
$Single_Point_Data
   &GeometryIndex 176
   &FinalEnergy [&Type "Double"]      -1.9671354892638551e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 176
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7637113016496788e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8117324972743020e+01
1                                      2.5511274606417533e+00
2                                     -5.7440885219653728e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6202573964919072e+01
1                                     -1.3296814991098547e+00
2                                      7.3188578701433054e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.9147510078239485e+00
1                                      1.2214459615318987e+00
2                                      1.5747693481779326e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 177
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.565688407998    3.430250940521    2.987242210355
              C     -3.446457826103    4.935282529195    2.678363809319
              C     -1.230609807440    4.410728189168    4.028783774413
              C     -1.162466561354    2.335637472937    5.671946111858
              C     -3.286255597649    0.835967290003    5.970579494961
              C     -5.488997197308    1.378244712939    4.631989339790
              H     -7.275257085486    3.852624568292    1.948812272348
              H     -7.141663106598    0.197459628733    4.870445998968
              H     -3.489721079504    6.527039022302    1.393362679182
              H      0.537831924461    1.861210510904    6.706072985321
              H     -3.227994866530   -0.763171316895    7.242890668693
              C      0.906579689855    6.104425979500    3.664032673779
              N      2.914270881652    6.214836835615    5.318323124155
              H      2.956018135275    5.072084623709    6.850457415760
              H      3.813804193570    7.888796628549    5.539120017244
              H      0.558498551215    7.829428220242    2.622033969093
              H      2.110261450510    4.418794896610   -0.423740771826
              Cu     3.749740670993    4.589181865690    1.834272864909
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 177
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1361270976546933e-01
1                                     -1.9776961271035809e-01
2                                      2.3362893439396260e-01
3                                     -2.0625627540653024e-01
4                                     -1.3438168302581399e-01
5                                     -1.1024819578356215e-01
6                                      1.5375889912343754e-01
7                                      1.5653246396742249e-01
8                                      1.5363212310791785e-01
9                                      1.4276499347176630e-01
10                                     1.5321760697644649e-01
11                                     1.6020765096678602e-02
12                                    -3.0167128514690411e-01
13                                     3.0569979853734131e-01
14                                     3.1302317815384817e-01
15                                     1.8220154385342757e-01
16                                    -1.8457931408700046e-01
17                                     4.3803876924370400e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 177
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1773663141199897e-01
1                                     -6.8434158597259653e-02
2                                     -1.4147455722228131e-01
3                                     -7.8611676592529101e-02
4                                     -1.1766991618922251e-01
5                                     -1.0036168133260936e-01
6                                      1.5646061076393902e-01
7                                      1.5629038046186317e-01
8                                      1.6216740248968875e-01
9                                      1.5790395851772676e-01
10                                     1.5620812128015171e-01
11                                    -1.6984409103954512e-01
12                                     1.1517402411256228e-01
13                                     2.0920169680855416e-01
14                                     2.1863910350030702e-01
15                                     1.8404373802377494e-01
16                                    -1.1827158414648720e-01
17                                     3.9631526057368660e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 177
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4343697029878835e+00
1                                      1.3745175898731532e+00
2                                      9.7039736618006889e-01
3                                      1.3153077615332724e+00
4                                      9.6771432673936286e-01
5                                      1.2719840547330736e+00
6                                      1.0233509611732408e+00
7                                      1.4550198273345090e+00
8                                      9.6674024371076506e-01
9                                      1.3708593763770924e+00
10                                     9.6683711334860145e-01
11                                     9.6292460597204643e-01
12                                     1.1241881602888659e+00
13                                     9.5768403206556962e-01
14                                     1.2281646645456776e-01
15                                     6.3541620292431400e-01
16                                     8.8433162541357890e-01
17                                     8.8427232879127970e-01
18                                     2.9644310389245476e-01
19                                     8.1990016173176417e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136127097654702e+00
1                                      6.1977696127103608e+00
2                                      5.7663710656060418e+00
3                                      6.2062562754065311e+00
4                                      6.1343816830258149e+00
5                                      6.1102481957835613e+00
6                                      8.4624110087656246e-01
7                                      8.4346753603257740e-01
8                                      8.4636787689208293e-01
9                                      8.5723500652823370e-01
10                                     8.4678239302355363e-01
11                                     5.9839792349033178e+00
12                                     7.3016712851468988e+00
13                                     6.9430020146265847e-01
14                                     6.8697682184615183e-01
15                                     8.1779845614657254e-01
16                                     1.1845793140870009e+00
17                                     2.8561961230756300e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1361270976547022e-01
1                                     -1.9776961271036075e-01
2                                      2.3362893439395815e-01
3                                     -2.0625627540653113e-01
4                                     -1.3438168302581488e-01
5                                     -1.1024819578356126e-01
6                                      1.5375889912343754e-01
7                                      1.5653246396742260e-01
8                                      1.5363212310791707e-01
9                                      1.4276499347176630e-01
10                                     1.5321760697644637e-01
11                                     1.6020765096682155e-02
12                                    -3.0167128514689878e-01
13                                     3.0569979853734153e-01
14                                     3.1302317815384817e-01
15                                     1.8220154385342746e-01
16                                    -1.8457931408700090e-01
17                                     4.3803876924370044e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8757460632157610e+00
1                                      3.9806673737323717e+00
2                                      3.4963055401142960e+00
3                                      3.9424044712279009e+00
4                                      3.9152616852760289e+00
5                                      3.8867696592594960e+00
6                                      9.6351202903185940e-01
7                                      9.6154388805660929e-01
8                                      9.6789655590882373e-01
9                                      9.7499642175583412e-01
10                                     9.6458931111436519e-01
11                                     3.9453722541447016e+00
12                                     3.3016241445498089e+00
13                                     9.1781233302044962e-01
14                                     9.1030400555410007e-01
15                                     9.9027058999031148e-01
16                                     9.9935989616437571e-01
17                                     1.8597700563919517e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8757460632157992e+00
1                                      3.9806673737322642e+00
2                                      3.4963055401141379e+00
3                                      3.9424044712277428e+00
4                                      3.9152616852758628e+00
5                                      3.8867696592595324e+00
6                                      9.6351202903185196e-01
7                                      9.6154388805664470e-01
8                                      9.6789655590878454e-01
9                                      9.7499642175581658e-01
10                                     9.6458931111432489e-01
11                                     3.9453722541447291e+00
12                                     3.3016241445497929e+00
13                                     9.1781233302043619e-01
14                                     9.1030400555408486e-01
15                                     9.9027058999028583e-01
16                                     9.9935989616440235e-01
17                                     1.8597700563919446e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 177
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670993810460966e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 177
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670993810460966e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833214465387158e+01
   &eCorr [&Type "Double"]      -3.8562780845197597e+00
   &eXC [&Type "Double"]      -9.2689492549906916e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 177
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7632538000000005e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.2176721846800001e+02
$End
$SCF_Timings
   &GeometryIndex 177
   &TOTAL [&Type "Double"]       1.3033776000000001e+01
   &PREP [&Type "Double"]       1.3084709999999999e+00
   &FOCK [&Type "Double"]       9.7926859999999980e+00
   &DENS [&Type "Double"]       1.2352000000000274e-01
   &ETOT [&Type "Double"]       1.3820460000000012e+00
   &POP [&Type "Double"]       4.9125199999999936e-01
   &TRAFO [&Type "Double"]       3.9331999999999923e-02
   &DIIS [&Type "Double"]       5.0708000000000197e-02
   &SOSCF [&Type "Double"]       4.0372500000000011e-01
   &XC [&Type "Double"]       2.0421429999999976e+00
   &FOCKSTART [&Type "Double"]       3.5035000000001482e-02
   &SOLV [&Type "Double"]       8.2761399999999918e-01
   &SOLV_INIT [&Type "Double"]       9.8111999999999977e-02
   &INT_PREP [&Type "Double"]       4.0000000001150227e-06
   &INT_BF [&Type "Double"]       9.6761000000004760e-02
   &INT_DENS [&Type "Double"]       9.7633999999975796e-02
   &INT_DENSIO [&Type "Double"]       3.5665864659999993e+03
   &INT_FUNC [&Type "Double"]       8.7620000000052656e-03
   &INT_POT [&Type "Double"]       1.0108900000000531e-01
   &INT_POTIO [&Type "Double"]       4.3460000000079546e-03
   &INT_SUM [&Type "Double"]       2.2380000000019606e-03
   &SPLITRIJ [&Type "Double"]       6.3107299999999600e-01
   &COSX [&Type "Double"]       6.4560369999999994e+00
$End
$VdW_Correction
   &GeometryIndex 177
   &vdW [&Type "Double"]      -3.5680286838072527e-02
$End
$Single_Point_Data
   &GeometryIndex 177
   &FinalEnergy [&Type "Double"]      -1.9671350613329346e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 177
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6581920857053574e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.1663880661608877e-05
1                                      1.5912191152491113e-05
2                                     -6.1336286641676700e-06
3                                     -2.2205092642400880e-05
4                                     -9.3087885597135662e-06
5                                     -8.1488158592105353e-05
6                                      1.7751948385791750e-04
7                                      6.6909649970929190e-05
8                                     -1.6657325286162229e-04
9                                     -2.0098795863561871e-05
10                                    -6.2330576727331563e-05
11                                     4.2931165490510848e-05
12                                     7.1481998281634036e-05
13                                     1.9587313414831089e-05
14                                     3.9324901909584917e-05
15                                    -7.5580067702305464e-06
16                                     2.3799897512837318e-05
17                                    -1.8650513191306853e-05
18                                     4.0011216668055412e-06
19                                    -7.9597998241678707e-06
20                                    -2.3264283252125151e-06
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0                                     -1.9670993918895481e+03
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   &GeometryIndex 180
   &FinalEnergy [&Type "Double"]      -1.9671350653266359e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 180
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6354423628117887e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.8996466005781454e-05
1                                      4.9818927804585025e-06
2                                     -5.4711829154876091e-06
3                                     -2.4213706544193303e-06
4                                     -3.8121550605650791e-05
5                                      2.1341593469549096e-05
6                                     -9.7113895669361395e-05
7                                     -3.7413124489331715e-05
8                                      1.2579788579970643e-04
9                                      1.3560913034309425e-05
10                                     5.4160332537537691e-05
11                                    -2.3353333986447485e-05
12                                    -5.3719287125185422e-05
13                                    -5.8642941515527893e-06
14                                    -1.5682925474938374e-05
15                                     8.6888649491271013e-06
16                                    -2.4132237265464226e-05
17                                     3.1678045105757946e-05
18                                    -2.6033646021417201e-06
19                                    -6.8284858942072103e-06
20                                     2.3546524396185920e-07
21                                     2.6980286805894859e-06
22                                     8.1571321584566060e-07
23                                     8.9238449394603942e-06
24                                     3.7929305447677265e-06
25                                    -3.7148461125976410e-06
26                                    -6.9528127999558234e-06
27                                    -2.6764492116098851e-06
28                                     2.0105240611220318e-05
29                                     1.1089369332309136e-05
30                                    -3.6650257051247146e-06
31                                     6.9835276037349091e-06
32                                     1.3635006830410140e-05
33                                     3.4914654580878459e-03
34                                    -4.2943038606509188e-03
35                                    -1.0316442853889387e-02
36                                    -5.8115364132749908e-05
37                                    -7.1021865540903269e-05
38                                    -2.3429493486479806e-04
39                                    -3.9533540184331526e-05
40                                     7.3771854894941603e-06
41                                    -2.7916203502932559e-05
42                                    -5.4467423584545009e-05
43                                     1.4378645877269856e-05
44                                    -1.0739728896418924e-05
45                                     2.3797016984088184e-05
46                                     3.5953458318575447e-05
47                                     8.6732218217485960e-05
48                                    -2.8616732188983937e-03
49                                     4.1632744823645674e-03
50                                     1.0226182144045082e-02
51                                    -3.8701087319755324e-04
52                                     1.7336969256058320e-04
53                                     1.1523830919956389e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 181
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.569642741929    3.435309658522    2.995068541490
              C     -3.448962255374    4.937471058025    2.680472263997
              C     -1.229567085705    4.407906045673    4.022429386874
              C     -1.158523228773    2.330172843081    5.661688143598
              C     -3.283506169296    0.833004395344    5.965759770309
              C     -5.490412997844    1.380842086565    4.636497147782
              H     -7.282358387324    3.862194794773    1.963661511443
              H     -7.144142368675    0.202449954109    4.879392091600
              H     -3.494691807779    6.531409906253    1.398244841499
              H      0.545333734228    1.851099849198    6.687956364986
              H     -3.222741940513   -0.768507140343    7.234988097755
              C      0.909249870037    6.101021590976    3.655795224600
              N      2.905379555033    6.220622805592    5.321191799828
              H      2.936193268587    5.084142927537    6.858070113132
              H      3.799913167196    7.897118745244    5.541857077152
              H      0.560805156620    7.823886685657    2.610686657761
              H      2.131688160598    4.407388768754   -0.423094993222
              Cu     3.767880032473    4.581287623053    1.844324597738
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 181
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1364446006172724e-01
1                                     -1.9662429404529291e-01
2                                      2.2907275555715234e-01
3                                     -2.0609090472258362e-01
4                                     -1.3485683084585176e-01
5                                     -1.1011962233247896e-01
6                                      1.5374951792971780e-01
7                                      1.5652374172317796e-01
8                                      1.5372075768661175e-01
9                                      1.4330727790368547e-01
10                                     1.5319937631088743e-01
11                                     2.1166602027177461e-02
12                                    -3.0320565975444413e-01
13                                     3.0553127324856799e-01
14                                     3.1289743070097542e-01
15                                     1.8180629719028318e-01
16                                    -1.8524860316651237e-01
17                                     4.3881534465111471e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 181
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
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6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1770713113053421e-01
1                                     -6.8639597966345001e-02
2                                     -1.4147528224854877e-01
3                                     -7.8766802365731969e-02
4                                     -1.1764025066792971e-01
5                                     -1.0045377084278950e-01
6                                      1.5644979854102015e-01
7                                      1.5628686474380327e-01
8                                      1.6213504683234581e-01
9                                      1.5799865117963841e-01
10                                     1.5619832400433620e-01
11                                    -1.6964205609236060e-01
12                                     1.1534825730126919e-01
13                                     2.0916487931957406e-01
14                                     2.1857811502453806e-01
15                                     1.8383269075878250e-01
16                                    -1.1785561231768260e-01
17                                     3.9618787592706539e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 181
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4340002950478334e+00
1                                      1.3749628913696827e+00
2                                      9.7035730581993407e-01
3                                      1.3160216346492473e+00
4                                      9.6764138774573527e-01
5                                      1.2722748161072479e+00
6                                      1.0245546684079905e+00
7                                      1.4552782192875031e+00
8                                      9.6652940753774674e-01
9                                      1.3708263512423631e+00
10                                     9.6683136561333627e-01
11                                     9.6291854285023870e-01
12                                     1.1237747702854382e+00
13                                     9.5817741745213214e-01
14                                     1.2332056188489790e-01
15                                     6.3176496917053881e-01
16                                     8.8441102332803812e-01
17                                     8.8437880302926053e-01
18                                     2.9652111632768041e-01
19                                     8.1842559395579673e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136444600617308e+00
1                                      6.1966242940452965e+00
2                                      5.7709272444428477e+00
3                                      6.2060909047225854e+00
4                                      6.1348568308458518e+00
5                                      6.1101196223324754e+00
6                                      8.4625048207028186e-01
7                                      8.4347625827682216e-01
8                                      8.4627924231338880e-01
9                                      8.5669272209631409e-01
10                                     8.4680062368911213e-01
11                                     5.9788333979728234e+00
12                                     7.3032056597544468e+00
13                                     6.9446872675143212e-01
14                                     6.8710256929902425e-01
15                                     8.1819370280971648e-01
16                                     1.1852486031665126e+00
17                                     2.8561184655348896e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
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9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1364446006173079e-01
1                                     -1.9662429404529647e-01
2                                      2.2907275555715234e-01
3                                     -2.0609090472258540e-01
4                                     -1.3485683084585176e-01
5                                     -1.1011962233247541e-01
6                                      1.5374951792971814e-01
7                                      1.5652374172317784e-01
8                                      1.5372075768661120e-01
9                                      1.4330727790368591e-01
10                                     1.5319937631088787e-01
11                                     2.1166602027176573e-02
12                                    -3.0320565975444680e-01
13                                     3.0553127324856788e-01
14                                     3.1289743070097575e-01
15                                     1.8180629719028352e-01
16                                    -1.8524860316651259e-01
17                                     4.3881534465110406e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8759354255924077e+00
1                                      3.9783050581488180e+00
2                                      3.5024507335473416e+00
3                                      3.9417984783337072e+00
4                                      3.9157072537435909e+00
5                                      3.8866915418363659e+00
6                                      9.6351298703450339e-01
7                                      9.6155242207254044e-01
8                                      9.6774768800438649e-01
9                                      9.7476181976459186e-01
10                                     9.6462899089153575e-01
11                                     3.9426742658647536e+00
12                                     3.3020550756799523e+00
13                                     9.1799754768248065e-01
14                                     9.1045697311126150e-01
15                                     9.9056149421163597e-01
16                                     9.9897007995362275e-01
17                                     1.8553149834175215e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8759354255920684e+00
1                                      3.9783050581488490e+00
2                                      3.5024507335473185e+00
3                                      3.9417984783337010e+00
4                                      3.9157072537433741e+00
5                                      3.8866915418360950e+00
6                                      9.6351298703442168e-01
7                                      9.6155242207250868e-01
8                                      9.6774768800440847e-01
9                                      9.7476181976461040e-01
10                                     9.6462899089148979e-01
11                                     3.9426742658647420e+00
12                                     3.3020550756799949e+00
13                                     9.1799754768249309e-01
14                                     9.1045697311125484e-01
15                                     9.9056149421163675e-01
16                                     9.9897007995362164e-01
17                                     1.8553149834174860e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 181
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670993981805057e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 181
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670993981805057e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8832860373038613e+01
   &eCorr [&Type "Double"]      -3.8561862663766795e+00
   &eXC [&Type "Double"]      -9.2689046639415295e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 181
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7661670000000006e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.2194904542400002e+02
$End
$SCF_Timings
   &GeometryIndex 181
   &TOTAL [&Type "Double"]       1.1915374999999999e+01
   &PREP [&Type "Double"]       1.5265670000000000e+00
   &FOCK [&Type "Double"]       1.0177493999999999e+01
   &DENS [&Type "Double"]       9.1892999999998892e-02
   &ETOT [&Type "Double"]       2.1011200000000141e-01
   &POP [&Type "Double"]       4.9483100000000135e-01
   &TRAFO [&Type "Double"]       4.0718000000000032e-02
   &DIIS [&Type "Double"]       7.1390000000000065e-02
   &SOSCF [&Type "Double"]       3.2751300000000372e-01
   &XC [&Type "Double"]       1.5595910000000002e+00
   &FOCKSTART [&Type "Double"]       3.7006000000000761e-02
   &SOLV [&Type "Double"]       2.4352860000000005e+00
   &SOLV_INIT [&Type "Double"]       1.1800800000000011e-01
   &INT_BF [&Type "Double"]       9.5150000000006507e-02
   &INT_DENS [&Type "Double"]       8.7969000000008624e-02
   &INT_DENSIO [&Type "Double"]       2.8608486060000000e+03
   &INT_FUNC [&Type "Double"]       8.6920000000088038e-03
   &INT_POT [&Type "Double"]       8.5533999999995114e-02
   &INT_POTIO [&Type "Double"]       4.6580000000013833e-03
   &INT_SUM [&Type "Double"]       7.1899999999969211e-04
   &SPLITRIJ [&Type "Double"]       5.1309499999999986e-01
   &COSX [&Type "Double"]       5.6269590000000012e+00
$End
$VdW_Correction
   &GeometryIndex 181
   &vdW [&Type "Double"]      -3.5668123204326024e-02
$End
$Single_Point_Data
   &GeometryIndex 181
   &FinalEnergy [&Type "Double"]      -1.9671350663037099e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 181
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7616142084158910e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8192754659075213e+01
1                                      2.5105350849319614e+00
2                                     -5.7394363809554827e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6261366548080009e+01
1                                     -1.2887512379049380e+00
2                                      7.2897580353145877e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.9313881109952042e+00
1                                      1.2217838470270235e+00
2                                      1.5503216543591050e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 182
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.567722030418    3.434197842064    2.992242803183
              C     -3.446599671136    4.935630996496    2.677147964377
              C     -1.227734500911    4.406578559128    4.020184374537
              C     -1.157689504297    2.330115157221    5.661096266635
              C     -3.283109704907    0.833667424373    5.965660808000
              C     -5.489473533346    1.380977787217    4.635279811039
              H     -7.280020956135    3.860683715607    1.959978534819
              H     -7.143549278481    0.203153482656    4.878571282512
              H     -3.491569717233    6.528598850775    1.393686410685
              H      0.545730958151    1.851457264352    6.688282959599
              H     -3.223112018740   -0.766869580923    7.236155495484
              C      0.911559586274    6.098964962490    3.652966456688
              N      2.908822036687    6.219741352867    5.320898892250
              H      2.940026425140    5.084688486094    6.858824608883
              H      3.804032611420    7.896036551211    5.540345020878
              H      0.564073189465    7.821196686631    2.606494268504
              H      2.104488335175    4.420551198544   -0.398573626347
              Cu     3.763741734852    4.579451861211    1.845746306596
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 182
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
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5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1361042983980596e-01
1                                     -1.9682424821580291e-01
2                                      2.3236275623765046e-01
3                                     -2.0701153890783175e-01
4                                     -1.3471660225856752e-01
5                                     -1.1064369646321204e-01
6                                      1.5360326933972912e-01
7                                      1.5634611149413857e-01
8                                      1.5351284907232421e-01
9                                      1.4315187630213089e-01
10                                     1.5305933964227181e-01
11                                     1.7046646538006804e-02
12                                    -3.0503606659988236e-01
13                                     3.0535407923540947e-01
14                                     3.1259752313423772e-01
15                                     1.8167238274024966e-01
16                                    -1.8414941774879856e-01
17                                     4.4328516629754233e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 182
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1791852422855165e-01
1                                     -6.8995372590303639e-02
2                                     -1.4163997236803993e-01
3                                     -7.9100447998341039e-02
4                                     -1.1788313741106826e-01
5                                     -1.0094374025128250e-01
6                                      1.5638934411132976e-01
7                                      1.5620439845571998e-01
8                                      1.6206112574288267e-01
9                                      1.5794724707633345e-01
10                                     1.5613432669407024e-01
11                                    -1.7079433297629798e-01
12                                     1.1375518249671934e-01
13                                     2.0890321005589274e-01
14                                     2.1827071137163334e-01
15                                     1.8372520264369840e-01
16                                    -1.1516704047643533e-01
17                                     3.9905181965187353e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 182
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4340082886923025e+00
1                                      1.3748550818926490e+00
2                                      9.7044213146311142e-01
3                                      1.3163371897833025e+00
4                                      9.6777098632078129e-01
5                                      1.2728084220307765e+00
6                                      1.0209500751908542e+00
7                                      1.4547532877003029e+00
8                                      9.6667182117498518e-01
9                                      1.3712237454214080e+00
10                                     9.6690859084672032e-01
11                                     9.6300938133444569e-01
12                                     1.1216118428164650e+00
13                                     9.5902413066744507e-01
14                                     1.2698024359031654e-01
15                                     6.3589336096905358e-01
16                                     8.8460273086499130e-01
17                                     8.8461761750136392e-01
18                                     2.9590650744683439e-01
19                                     8.1630371913937161e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136104298398060e+00
1                                      6.1968242482158020e+00
2                                      5.7676372437623478e+00
3                                      6.2070115389078344e+00
4                                      6.1347166022585666e+00
5                                      6.1106436964632147e+00
6                                      8.4639673066027132e-01
7                                      8.4365388850586109e-01
8                                      8.4648715092767579e-01
9                                      8.5684812369786889e-01
10                                     8.4694066035772875e-01
11                                     5.9829533534619923e+00
12                                     7.3050360665998832e+00
13                                     6.9464592076459075e-01
14                                     6.8740247686576228e-01
15                                     8.1832761725975001e-01
16                                     1.1841494177487988e+00
17                                     2.8556714833702443e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1361042983980596e-01
1                                     -1.9682424821580202e-01
2                                      2.3236275623765223e-01
3                                     -2.0701153890783441e-01
4                                     -1.3471660225856663e-01
5                                     -1.1064369646321470e-01
6                                      1.5360326933972868e-01
7                                      1.5634611149413891e-01
8                                      1.5351284907232421e-01
9                                      1.4315187630213111e-01
10                                     1.5305933964227125e-01
11                                     1.7046646538007693e-02
12                                    -3.0503606659988325e-01
13                                     3.0535407923540925e-01
14                                     3.1259752313423772e-01
15                                     1.8167238274024999e-01
16                                    -1.8414941774879878e-01
17                                     4.4328516629755654e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8756830040602175e+00
1                                      3.9783717789186728e+00
2                                      3.4948247965336234e+00
3                                      3.9425103800484322e+00
4                                      3.9153533284511211e+00
5                                      3.8867468515327133e+00
6                                      9.6353198146679109e-01
7                                      9.6159353753891141e-01
8                                      9.6779946191867383e-01
9                                      9.7482756467123211e-01
10                                     9.6464563975930395e-01
11                                     3.9451858269364779e+00
12                                     3.2996817995317773e+00
13                                     9.1813195852072105e-01
14                                     9.1066443972213462e-01
15                                     9.9114754360699941e-01
16                                     9.9966471731290474e-01
17                                     1.8548108212885666e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8756830040602663e+00
1                                      3.9783717789185866e+00
2                                      3.4948247965335240e+00
3                                      3.9425103800484056e+00
4                                      3.9153533284514408e+00
5                                      3.8867468515330534e+00
6                                      9.6353198146679664e-01
7                                      9.6159353753895394e-01
8                                      9.6779946191864918e-01
9                                      9.7482756467123077e-01
10                                     9.6464563975933970e-01
11                                     3.9451858269365072e+00
12                                     3.2996817995317098e+00
13                                     9.1813195852071150e-01
14                                     9.1066443972213229e-01
15                                     9.9114754360701096e-01
16                                     9.9966471731287543e-01
17                                     1.8548108212885097e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 182
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670989375317447e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 182
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670989375317447e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833655876212944e+01
   &eCorr [&Type "Double"]      -3.8563400866470290e+00
   &eXC [&Type "Double"]      -9.2689995962859967e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 182
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7617029999999994e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.2138396954799998e+02
$End
$SCF_Timings
   &GeometryIndex 182
   &TOTAL [&Type "Double"]       1.0373088000000001e+01
   &PREP [&Type "Double"]       2.2648400000000000e+00
   &FOCK [&Type "Double"]       8.6823389999999989e+00
   &DENS [&Type "Double"]       1.3398999999999717e-01
   &ETOT [&Type "Double"]       7.0411999999999253e-02
   &POP [&Type "Double"]       5.0383800000000001e-01
   &TRAFO [&Type "Double"]       5.0767999999999702e-02
   &DIIS [&Type "Double"]       5.0918999999999937e-02
   &SOSCF [&Type "Double"]       4.3304800000000254e-01
   &XC [&Type "Double"]       2.1624330000000000e+00
   &FOCKSTART [&Type "Double"]       3.1658999999999882e-02
   &SOLV [&Type "Double"]       7.6976799999999956e-01
   &SOLV_INIT [&Type "Double"]       9.3092999999999648e-02
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.2751999999990176e-02
   &INT_DENS [&Type "Double"]       9.4637999999988676e-02
   &INT_DENSIO [&Type "Double"]       3.2575074649999997e+03
   &INT_FUNC [&Type "Double"]       8.4399999999962283e-03
   &INT_POT [&Type "Double"]       8.9879000000022025e-02
   &INT_POTIO [&Type "Double"]       1.9468999999995962e-02
   &INT_SUM [&Type "Double"]       7.8800000000533998e-04
   &SPLITRIJ [&Type "Double"]       6.0021999999999753e-01
   &COSX [&Type "Double"]       5.2397030000000040e+00
$End
$VdW_Correction
   &GeometryIndex 182
   &vdW [&Type "Double"]      -3.5691952357004147e-02
$End
$Single_Point_Data
   &GeometryIndex 182
   &FinalEnergy [&Type "Double"]      -1.9671346294841017e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 182
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6917315812754876e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2105326259875555e-05
1                                      1.6546691341175294e-05
2                                     -1.7239586635615629e-06
3                                     -2.3160057262163261e-05
4                                     -6.6176964130997218e-06
5                                     -8.1282607295753032e-05
6                                      1.7739163808118560e-04
7                                      5.7713110629751929e-05
8                                     -1.6399316108470140e-04
9                                     -1.8448648762406437e-05
10                                    -6.2452340783563970e-05
11                                     4.0869519988115898e-05
12                                     6.8829239103589427e-05
13                                     1.8944386635989514e-05
14                                     3.8118550807864071e-05
15                                    -8.3746597669922445e-06
16                                     2.6936843941990755e-05
17                                    -1.5706479107123605e-05
18                                     4.0869328009418907e-06
19                                    -5.5732815076182439e-06
20                                     2.3669172321804375e-06
21                                     5.4255591296509817e-08
22                                     5.8070584386282114e-07
23                                     7.7450059449676165e-06
24                                     2.6568105205085346e-07
25                                    -9.3341611501298097e-06
26                                    -5.0570098608273943e-06
27                                    -7.5622703492636122e-06
28                                    -1.2962375517759238e-05
29                                     4.9366817763522603e-06
30                                     4.6863349506636091e-06
31                                     1.1707779639763544e-05
32                                     1.0485886269588119e-05
33                                     2.8315755120822657e-03
34                                    -4.5137005695199536e-03
35                                    -1.0547654892778641e-02
36                                     3.6649641054106361e-04
37                                    -1.0595359118562399e-04
38                                    -2.3644111363304475e-05
39                                     9.3322674788229835e-05
40                                    -3.9931347040397526e-06
41                                     4.6615346849157753e-05
42                                     7.8427002843002851e-05
43                                     9.0883822927330653e-06
44                                     9.8097518898856940e-06
45                                     5.0293983316499665e-05
46                                    -3.6759295827987356e-05
47                                    -1.7075923629085432e-04
48                                    -2.6345982634194743e-03
49                                     4.2918757355962000e-03
50                                     1.0947698689022539e-02
51                                    -9.7118059382853678e-04
52                                     3.2395271098238046e-04
53                                    -9.8824971506889978e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 183
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.568227723604    3.434485789309    2.993297602905
              C     -3.447003214919    4.935680733071    2.677469191628
              C     -1.227554189715    4.406033201016    4.019154713365
              C     -1.157381565687    2.329841529119    5.660254327479
              C     -3.282953266898    0.833621689071    5.965674812549
              C     -5.489709348513    1.381173740226    4.636193755241
              H     -7.280907201766    3.861359433347    1.961801146990
              H     -7.143906766806    0.203672963923    4.880209657727
              H     -3.492288107402    6.528721510424    1.394096847005
              H      0.546330255740    1.851170381024    6.686961975253
              H     -3.222741271042   -0.766820862701    7.236294413138
              C      0.912360289262    6.098088567205    3.651152563959
              N      2.907263671695    6.219337947160    5.320758742968
              H      2.936185729357    5.084511732186    6.858757408801
              H      3.801332165662    7.895993364865    5.541216599760
              H      0.565085108763    7.820845369526    2.605717722120
              H      2.109230922363    4.422271486918   -0.400299808715
              Cu     3.766778475070    4.578834022324    1.846276966148
$End
$SCF_Energy
   &GeometryIndex 183
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670989421286176e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 183
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670989421286176e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833757529451844e+01
   &eCorr [&Type "Double"]      -3.8563387279047046e+00
   &eXC [&Type "Double"]      -9.2690096257356544e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 183
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7626935999999997e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.2141123071799996e+02
$End
$SCF_Timings
   &GeometryIndex 183
   &TOTAL [&Type "Double"]       1.8080543000000002e+01
   &PREP [&Type "Double"]       1.7539670000000001e+00
   &FOCK [&Type "Double"]       1.3915414000000004e+01
   &DENS [&Type "Double"]       1.0221699999999956e-01
   &ETOT [&Type "Double"]       5.4355999999999849e-02
   &TRAFO [&Type "Double"]       4.0015000000000356e-02
   &DIIS [&Type "Double"]       5.4612000000000105e-02
   &SOSCF [&Type "Double"]       3.6611999999999956e-01
   &XC [&Type "Double"]       8.8360060000000011e+00
   &FOCKSTART [&Type "Double"]       2.6159000000001154e-02
   &SOLV [&Type "Double"]       7.0756700000000139e-01
   &SOLV_INIT [&Type "Double"]       1.0570999999999997e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.1271999999998243e-02
   &INT_DENS [&Type "Double"]       9.1124999999992351e-02
   &INT_DENSIO [&Type "Double"]       3.8637685709999996e+03
   &INT_FUNC [&Type "Double"]       7.5740000000115160e-03
   &INT_POT [&Type "Double"]       9.3288999999986189e-02
   &INT_POTIO [&Type "Double"]       4.1920000000108537e-03
   &INT_SUM [&Type "Double"]       9.1740000000000155e-02
   &SPLITRIJ [&Type "Double"]       4.6607399999999921e-01
   &COSX [&Type "Double"]       6.5890520000000015e+00
$End
$VdW_Correction
   &GeometryIndex 183
   &vdW [&Type "Double"]      -3.5689231563337247e-02
$End
$Single_Point_Data
   &GeometryIndex 183
   &FinalEnergy [&Type "Double"]      -1.9671346313601809e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 183
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6878594288900491e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1788787281411217e-01
1                                     -6.9195479363315826e-02
2                                     -1.4165343774626393e-01
3                                     -7.9260073389144203e-02
4                                     -1.1785372300974561e-01
5                                     -1.0102566166456484e-01
6                                      1.5637989429970411e-01
7                                      1.5619938445809900e-01
8                                      1.6203091018831051e-01
9                                      1.5803570871432393e-01
10                                     1.5612531788870587e-01
11                                    -1.7053820771194328e-01
12                                     1.1392033085068753e-01
13                                     2.0885929286650640e-01
14                                     2.1820459419825566e-01
15                                     1.8351406116928248e-01
16                                    -1.1474085140053858e-01
17                                     3.9888581246628263e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 186
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4336550823111611e+00
1                                      1.3752745655410052e+00
2                                      9.7038804728189065e-01
3                                      1.3170485980574629e+00
4                                      9.6769179386879955e-01
5                                      1.2730511975943324e+00
6                                      1.0223101060844113e+00
7                                      1.4549855351639844e+00
8                                      9.6649784927546467e-01
9                                      1.3711436227892664e+00
10                                     9.6691385393762019e-01
11                                     9.6303983563589757e-01
12                                     1.1212203951042450e+00
13                                     9.5948978983528987e-01
14                                     1.2718301145452199e-01
15                                     6.3191808435461017e-01
16                                     8.8467970639794291e-01
17                                     8.8472486682917839e-01
18                                     2.9597719784892945e-01
19                                     8.1493456126709996e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136373842201550e+00
1                                      6.1957866563225066e+00
2                                      5.7721826015026449e+00
3                                      6.2069031940091843e+00
4                                      6.1351451715391470e+00
5                                      6.1105053933711568e+00
6                                      8.4639273824091377e-01
7                                      8.4368362479126735e-01
8                                      8.4640127031445389e-01
9                                      8.5634903806915630e-01
10                                     8.4696433507244673e-01
11                                     5.9774666596045849e+00
12                                     7.3065738092174355e+00
13                                     6.9481684628451523e-01
14                                     6.8753431993520109e-01
15                                     8.1865582189360420e-01
16                                     1.1847666736171119e+00
17                                     2.8556234461993967e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1363738422015501e-01
1                                     -1.9578665632250658e-01
2                                      2.2781739849735505e-01
3                                     -2.0690319400918433e-01
4                                     -1.3514517153914696e-01
5                                     -1.1050539337115683e-01
6                                      1.5360726175908623e-01
7                                      1.5631637520873265e-01
8                                      1.5359872968554611e-01
9                                      1.4365096193084370e-01
10                                     1.5303566492755327e-01
11                                     2.2533340395415102e-02
12                                    -3.0657380921743549e-01
13                                     3.0518315371548477e-01
14                                     3.1246568006479891e-01
15                                     1.8134417810639580e-01
16                                    -1.8476667361711185e-01
17                                     4.4376553800603347e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8758413642748746e+00
1                                      3.9761551275077265e+00
2                                      3.5012493139340872e+00
3                                      3.9419101568499482e+00
4                                      3.9157150224453066e+00
5                                      3.8866918024413692e+00
6                                      9.6352893627946856e-01
7                                      9.6160803546482465e-01
8                                      9.6766916009865034e-01
9                                      9.7463415469984604e-01
10                                     9.6468179259473918e-01
11                                     3.9419815230411261e+00
12                                     3.3001440778390112e+00
13                                     9.1831599014290255e-01
14                                     9.1081938126735840e-01
15                                     9.9132249304570963e-01
16                                     9.9928179875199885e-01
17                                     1.8502666938820198e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8758413642744447e+00
1                                      3.9761551275076590e+00
2                                      3.5012493139342924e+00
3                                      3.9419101568497723e+00
4                                      3.9157150224451600e+00
5                                      3.8866918024410699e+00
6                                      9.6352893627940173e-01
7                                      9.6160803546481310e-01
8                                      9.6766916009864556e-01
9                                      9.7463415469979453e-01
10                                     9.6468179259472531e-01
11                                     3.9419815230410613e+00
12                                     3.3001440778390787e+00
13                                     9.1831599014290521e-01
14                                     9.1081938126736528e-01
15                                     9.9132249304570030e-01
16                                     9.9928179875196732e-01
17                                     1.8502666938820269e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 186
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670989548485011e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 186
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670989548485011e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833283100599402e+01
   &eCorr [&Type "Double"]      -3.8562450023539681e+00
   &eXC [&Type "Double"]      -9.2689528102953375e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 186
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7644048999999997e-02
   &NPoints [&Type "Integer"] 1651
   &SurfaceArea [&Type "Double"]       6.2157182025600002e+02
$End
$SCF_Timings
   &GeometryIndex 186
   &TOTAL [&Type "Double"]       1.1049783000000000e+01
   &PREP [&Type "Double"]       1.3843179999999999e+00
   &FOCK [&Type "Double"]       8.5992109999999968e+00
   &DENS [&Type "Double"]       9.2311999999997951e-02
   &ETOT [&Type "Double"]       8.5417000000000032e-01
   &POP [&Type "Double"]       5.1234000000000002e-01
   &TRAFO [&Type "Double"]       3.8995999999999142e-02
   &DIIS [&Type "Double"]       5.2589999999999915e-02
   &SOSCF [&Type "Double"]       3.8994700000000027e-01
   &XC [&Type "Double"]       1.8325890000000018e+00
   &FOCKSTART [&Type "Double"]       2.5271000000000043e-02
   &SOLV [&Type "Double"]       7.1014700000000186e-01
   &SOLV_INIT [&Type "Double"]       1.1131399999999991e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.5993000000007314e-02
   &INT_DENS [&Type "Double"]       9.1669000000001777e-02
   &INT_DENSIO [&Type "Double"]       2.3565777320000002e+03
   &INT_FUNC [&Type "Double"]       7.3880000000170476e-03
   &INT_POT [&Type "Double"]       9.9050000000002303e-02
   &INT_POTIO [&Type "Double"]       3.5299999999898191e-03
   &INT_SUM [&Type "Double"]       9.1388999999999943e-02
   &SPLITRIJ [&Type "Double"]       4.9093499999999746e-01
   &COSX [&Type "Double"]       5.2172149999999995e+00
$End
$VdW_Correction
   &GeometryIndex 186
   &vdW [&Type "Double"]      -3.5679615147035881e-02
$End
$Single_Point_Data
   &GeometryIndex 186
   &FinalEnergy [&Type "Double"]      -1.9671346344636481e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 186
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7595679002666391e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8267981700199247e+01
1                                      2.4712910531850336e+00
2                                     -5.7378726504923714e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6319906174751701e+01
1                                     -1.2497389066623370e+00
2                                      7.2636600199053207e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.9480755254475461e+00
1                                      1.2215521465226966e+00
2                                      1.5257873694129493e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 187
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.569527582974    3.437887493302    2.996912387278
              C     -3.446565991940    4.935774771464    2.675727971961
              C     -1.224873726645    4.402462249104    4.011739143642
              C     -1.153108053146    2.324896099678    5.650747470662
              C     -3.280104795085    0.831617639708    5.961138820363
              C     -5.489864217303    1.383659626067    4.638518520139
              H     -7.284396971769    3.868266371174    1.970501912532
              H     -7.145312784951    0.208769086752    4.886566956163
              H     -3.493089798155    6.529763497214    1.393565093845
              H      0.553235571386    1.842338021770    6.671400810288
              H     -3.218512844893   -0.770104348904    7.230097143280
              C      0.916523359187    6.093496251070    3.642165006464
              N      2.903612137891    6.224118593734    5.323284213116
              H      2.924436248749    5.096205371570    6.866456497227
              H      3.794478011332    7.902689271206    5.541817354222
              H      0.569327118190    7.813237507859    2.591797745836
              H      2.098018615016    4.423452930401   -0.373808731457
              Cu     3.777619666671    4.570292164843    1.856360322761
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 187
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1378038250278966e-01
1                                     -1.9578793770695668e-01
2                                      2.3094878301592736e-01
3                                     -2.0768234077649783e-01
4                                     -1.3510290369809397e-01
5                                     -1.1096301261161479e-01
6                                      1.5347082269950119e-01
7                                      1.5615674632872190e-01
8                                      1.5339751788130329e-01
9                                      1.4351697932951901e-01
10                                     1.5289240265191384e-01
11                                     1.8245254451471737e-02
12                                    -3.0839568891708424e-01
13                                     3.0499605838394117e-01
14                                     3.1216662198495060e-01
15                                     1.8125442446269058e-01
16                                    -1.8357242993700451e-01
17                                     4.4823908496071851e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 187
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1810152451988110e-01
1                                     -6.9553413895501848e-02
2                                     -1.4182158978543757e-01
3                                     -7.9594147359602019e-02
4                                     -1.1809737877549153e-01
5                                     -1.0151862069476625e-01
6                                      1.5631941513866088e-01
7                                      1.5611719528521828e-01
8                                      1.6195665206357046e-01
9                                      1.5798402916490384e-01
10                                     1.5606114830215667e-01
11                                    -1.7171313448545078e-01
12                                     1.1231600552120469e-01
13                                     2.0859612159321750e-01
14                                     2.1789613990886114e-01
15                                     1.8340456195264043e-01
16                                    -1.1196117995925547e-01
17                                     4.0170972054550802e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 187
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4336252144155615e+00
1                                      1.3752520998086861e+00
2                                      9.7046113522146138e-01
3                                      1.3173753310127592e+00
4                                      9.6781673353890829e-01
5                                      1.2736282766285576e+00
6                                      1.0186024672840206e+00
7                                      1.4545161661579844e+00
8                                      9.6662362023842829e-01
9                                      1.3715709654775925e+00
10                                     9.6698547304673166e-01
11                                     9.6307585292005260e-01
12                                     1.1190560022535796e+00
13                                     9.6035108441226147e-01
14                                     1.3101868013166207e-01
15                                     6.3601739172663263e-01
16                                     8.8488928658025578e-01
17                                     8.8496593608564778e-01
18                                     2.9532597680032519e-01
19                                     8.1271155926894667e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137803825027852e+00
1                                      6.1957879377069585e+00
2                                      5.7690512169840806e+00
3                                      6.2076823407765023e+00
4                                      6.1351029036980975e+00
5                                      6.1109630126116166e+00
6                                      8.4652917730049848e-01
7                                      8.4384325367127788e-01
8                                      8.4660248211869726e-01
9                                      8.5648302067048143e-01
10                                     8.4710759734808649e-01
11                                     5.9817547455485238e+00
12                                     7.3083956889170780e+00
13                                     6.9500394161605916e-01
14                                     6.8783337801504896e-01
15                                     8.1874557553730953e-01
16                                     1.1835724299370041e+00
17                                     2.8551760915039303e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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                                                         0

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3                                     -2.0768234077650227e-01
4                                     -1.3510290369809752e-01
5                                     -1.1096301261161656e-01
6                                      1.5347082269950152e-01
7                                      1.5615674632872212e-01
8                                      1.5339751788130274e-01
9                                      1.4351697932951857e-01
10                                     1.5289240265191351e-01
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16                                    -1.8357242993700407e-01
17                                     4.4823908496069720e-01
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                                                         0

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3                                      3.9425829115571016e+00
4                                      3.9155178083004438e+00
5                                      3.8867242142687779e+00
6                                      9.6354957811157427e-01
7                                      9.6164320642373236e-01
8                                      9.6770435109161923e-01
9                                      9.7466335070009014e-01
10                                     9.6470522285632354e-01
11                                     3.9446274286166236e+00
12                                     3.2977310147040821e+00
13                                     9.1845452991792476e-01
14                                     9.1102311354716858e-01
15                                     9.9188433392112185e-01
16                                     9.9997823922986395e-01
17                                     1.8495461478859312e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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2                                      3.4937697062201059e+00
3                                      3.9425829115570385e+00
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7                                      9.6164320642371615e-01
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12                                     3.2977310147040928e+00
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14                                     9.1102311354716470e-01
15                                     9.9188433392115583e-01
16                                     9.9997823922992457e-01
17                                     1.8495461478859241e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
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$SCF_Energy
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                                                         0

0                                     -1.9670984858695069e+03
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0                                                        1
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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.2099312116900001e+02
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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10                                    -6.2800550897573987e-05
11                                     4.1098339641680603e-05
12                                     7.2457852145173409e-05
13                                     2.0617157300468396e-05
14                                     3.9587558783284345e-05
15                                    -1.1556475849708293e-05
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22                                     4.3682286541874449e-06
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24                                    -2.6494304131163566e-07
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              H      2.920725918227    5.095765936945    6.866221599790
              H      3.791910248200    7.902455215226    5.542683945403
              H      0.570358784989    7.812991446800    2.591221911074
              H      2.102582318938    4.425563005569   -0.375690185424
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$SCF_Energy
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0                                     -1.9670984903773449e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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   &INT_POT [&Type "Double"]       1.1275100000000160e-01
   &INT_POTIO [&Type "Double"]       1.5084000000004760e-02
   &INT_SUM [&Type "Double"]       8.4400000000117714e-04
   &SPLITRIJ [&Type "Double"]       6.7300799999999938e-01
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$End
$VdW_Correction
   &GeometryIndex 189
   &vdW [&Type "Double"]      -3.5695235287312443e-02
$End
$Single_Point_Data
   &GeometryIndex 189
   &FinalEnergy [&Type "Double"]      -1.9671341913720350e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 189
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                                                         0

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11                                    -1.2917600372587133e-05
12                                    -4.1485271104452134e-05
13                                    -3.4370413250432827e-06
14                                    -1.2384062372898372e-05
15                                     7.3420633497499506e-06
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22                                     3.5205516243512524e-06
23                                     1.3315631414670526e-05
24                                     3.0874497116876001e-06
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50                                     1.0786501119094136e-02
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 190
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              C     -5.571877367683    3.440265477096    3.001696745336
              C     -3.448001469221    4.936240686221    2.676533077151
              C     -1.224221354929    4.400414591927    4.007485647874
              C     -1.151032193615    2.322192097785    5.645109525504
              C     -3.278876968964    0.830553832782    5.959493518402
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              H     -7.147046067404    0.211946834286    4.893353118446
              H     -3.495912885954    6.531011720217    1.395353926989
              H      0.557214500111    1.837717003552    6.661755125171
              H     -3.215980115178   -0.771783898049    7.227629011353
              C      0.919077118786    6.090678749236    3.635886810400
              N      2.897567359631    6.225519825362    5.324245047649
              H      2.910073819791    5.100004592884    6.869042372407
              H      3.784220131274    7.905859403917    5.544982876576
              H      0.571564300748    7.810984508301    2.586922621178
              H      2.114088372818    4.422201267814   -0.376737152090
              Cu     3.790549100033    4.566744755725    1.860737637332
$End
$SCF_Energy
   &GeometryIndex 190
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670985003002663e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670985003002663e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834004548199616e+01
   &eCorr [&Type "Double"]      -3.8563472051395413e+00
   &eXC [&Type "Double"]      -9.2690351753339158e+01
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$End
$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7626012999999998e-02
   &NPoints [&Type "Integer"] 1652
   &SurfaceArea [&Type "Double"]       6.2112982989099999e+02
$End
$SCF_Timings
   &GeometryIndex 190
   &TOTAL [&Type "Double"]       8.7689329999999988e+00
   &PREP [&Type "Double"]       1.2094710000000000e+00
   &FOCK [&Type "Double"]       7.3401980000000000e+00
   &DENS [&Type "Double"]       1.2592400000000126e-01
   &ETOT [&Type "Double"]       5.1438000000001427e-02
   &TRAFO [&Type "Double"]       4.3345999999999663e-02
   &DIIS [&Type "Double"]       4.7394999999999854e-02
   &SOSCF [&Type "Double"]       3.3116400000000024e-01
   &XC [&Type "Double"]       1.5503850000000008e+00
   &FOCKSTART [&Type "Double"]       3.8900999999999852e-02
   &SOLV [&Type "Double"]       6.6899799999999887e-01
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   &INT_DENS [&Type "Double"]       8.5397999999996976e-02
   &INT_DENSIO [&Type "Double"]       1.9476049009999999e+03
   &INT_FUNC [&Type "Double"]       6.6410000000010072e-03
   &INT_POT [&Type "Double"]       8.3624000000008358e-02
   &INT_POTIO [&Type "Double"]       3.1339999999930868e-03
   &INT_SUM [&Type "Double"]       1.1299999999989652e-03
   &SPLITRIJ [&Type "Double"]       4.9835699999999816e-01
   &COSX [&Type "Double"]       4.9397700000000011e+00
$End
$VdW_Correction
   &GeometryIndex 190
   &vdW [&Type "Double"]      -3.5692775281115044e-02
$End
$Single_Point_Data
   &GeometryIndex 190
   &FinalEnergy [&Type "Double"]      -1.9671341930755475e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 190
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7009170455963857e-02
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9                                      1.3059387221074810e-05
10                                     5.2735071632038289e-05
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12                                    -5.3973784800780047e-05
13                                    -4.4004394829247687e-06
14                                    -1.4386705864959061e-05
15                                     8.0551082670584891e-06
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18                                    -4.5627372772891347e-06
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22                                     4.3070574839382616e-06
23                                     1.3493959628473352e-05
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51                                    -4.1069789857898055e-04
52                                     1.8484554662358133e-04
53                                     1.2833504980359922e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 191
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              H      3.781656401002    7.909115720535    5.545097022333
              H      0.571265921570    7.808798484203    2.582945839908
              H      2.116867701429    4.415718772750   -0.374569362286
              Cu     3.794733196692    4.563856851221    1.864086057030
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 191
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1378973699675665e-01
1                                     -1.9494796852553087e-01
2                                      2.2656405094204946e-01
3                                     -2.0761445342946772e-01
4                                     -1.3548665002166249e-01
5                                     -1.1083683190925786e-01
6                                      1.5343627174397834e-01
7                                      1.5612721392456863e-01
8                                      1.5346968293383101e-01
9                                      1.4395008426982603e-01
10                                     1.5287982422692892e-01
11                                     2.4032192889728243e-02
12                                    -3.0990105849992844e-01
13                                     3.0481854703738265e-01
14                                     3.1202873907840800e-01
15                                     1.8102272359444016e-01
16                                    -1.8412457192620235e-01
17                                     4.4837194066779418e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 191
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                                                         0

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1                                                        6
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3                                                        6
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6                                                        1
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8                                                        1
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12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1806864060891620e-01
1                                     -6.9747599345006073e-02
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3                                     -7.9759585490249307e-02
4                                     -1.1806921243358914e-01
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6                                      1.5630899580813251e-01
7                                      1.5611410131743519e-01
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10                                     1.5605138765339299e-01
11                                    -1.7142466857073213e-01
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14                                     2.1782809853267970e-01
15                                     1.8319458891585494e-01
16                                    -1.1154912837100062e-01
17                                     4.0153164887146886e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4332377474307034e+00
1                                      1.3755239992135557e+00
2                                      9.7051229270995198e-01
3                                      1.3180669817706476e+00
4                                      9.6775784856357738e-01
5                                      1.2739396245113477e+00
6                                      1.0199078860679982e+00
7                                      1.4547285527919329e+00
8                                      9.6642867834637092e-01
9                                      1.3715531587205463e+00
10                                     9.6696237571351384e-01
11                                     9.6310977638326500e-01
12                                     1.1186954176550321e+00
13                                     9.6078767332724624e-01
14                                     1.3084994485782253e-01
15                                     6.3173534772888329e-01
16                                     8.8497457942928570e-01
17                                     8.8507357848589829e-01
18                                     2.9540058825038412e-01
19                                     8.1151948280156971e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137897369967567e+00
1                                      6.1949479685255344e+00
2                                      5.7734359490579488e+00
3                                      6.2076144534294668e+00
4                                      6.1354866500216616e+00
5                                      6.1108368319092596e+00
6                                      8.4656372825602122e-01
7                                      8.4387278607543115e-01
8                                      8.4653031706616899e-01
9                                      8.5604991573017353e-01
10                                     8.4712017577307064e-01
11                                     5.9759678071102709e+00
12                                     7.3099010584999249e+00
13                                     6.9518145296261724e-01
14                                     6.8797126092159178e-01
15                                     8.1897727640555995e-01
16                                     1.1841245719262028e+00
17                                     2.8551628059332213e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1378973699675665e-01
1                                     -1.9494796852553442e-01
2                                      2.2656405094205123e-01
3                                     -2.0761445342946683e-01
4                                     -1.3548665002166160e-01
5                                     -1.1083683190925964e-01
6                                      1.5343627174397878e-01
7                                      1.5612721392456885e-01
8                                      1.5346968293383101e-01
9                                      1.4395008426982647e-01
10                                     1.5287982422692936e-01
11                                     2.4032192889729131e-02
12                                    -3.0990105849992489e-01
13                                     3.0481854703738276e-01
14                                     3.1202873907840822e-01
15                                     1.8102272359444005e-01
16                                    -1.8412457192620280e-01
17                                     4.4837194066778707e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8757253519977963e+00
1                                      3.9740316123950699e+00
2                                      3.5002152649279736e+00
3                                      3.9421091046747927e+00
4                                      3.9158974178811619e+00
5                                      3.8866127314777748e+00
6                                      9.6355491333014021e-01
7                                      9.6165253139785878e-01
8                                      9.6758984190101627e-01
9                                      9.7451922276320602e-01
10                                     9.6473875200153048e-01
11                                     3.9406668655757784e+00
12                                     3.2982657198716439e+00
13                                     9.1863930773828706e-01
14                                     9.1117970247614333e-01
15                                     9.9188243896459150e-01
16                                     9.9961757977264787e-01
17                                     1.8449855233345218e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8757253519978949e+00
1                                      3.9740316123948540e+00
2                                      3.5002152649278226e+00
3                                      3.9421091046747394e+00
4                                      3.9158974178813333e+00
5                                      3.8866127314778316e+00
6                                      9.6355491333018739e-01
7                                      9.6165253139781359e-01
8                                      9.6758984190098662e-01
9                                      9.7451922276316916e-01
10                                     9.6473875200151293e-01
11                                     3.9406668655758077e+00
12                                     3.2982657198716137e+00
13                                     9.1863930773827485e-01
14                                     9.1117970247614077e-01
15                                     9.9188243896461192e-01
16                                     9.9961757977264565e-01
17                                     1.8449855233343939e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 191
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670985032616525e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 191
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670985032616525e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833732410471598e+01
   &eCorr [&Type "Double"]      -3.8563053597923780e+00
   &eXC [&Type "Double"]      -9.2690037770263970e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 191
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7625755999999994e-02
   &NPoints [&Type "Integer"] 1652
   &SurfaceArea [&Type "Double"]       6.2118199627299998e+02
$End
$SCF_Timings
   &GeometryIndex 191
   &TOTAL [&Type "Double"]       1.5957474999999999e+01
   &PREP [&Type "Double"]       1.6041650000000001e+00
   &FOCK [&Type "Double"]       1.3786247999999999e+01
   &DENS [&Type "Double"]       9.4734000000002538e-02
   &ETOT [&Type "Double"]       6.7717000000002692e-02
   &POP [&Type "Double"]       6.8513799999999847e-01
   &TRAFO [&Type "Double"]       4.3901000000001744e-02
   &DIIS [&Type "Double"]       5.7430000000000092e-02
   &SOSCF [&Type "Double"]       3.4236599999999928e-01
   &XC [&Type "Double"]       5.3937580000000018e+00
   &FOCKSTART [&Type "Double"]       2.6248999999999967e-02
   &SOLV [&Type "Double"]       7.8869699999999909e-01
   &SOLV_INIT [&Type "Double"]       1.1166399999999999e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       1.0594399999999382e-01
   &INT_DENS [&Type "Double"]       1.0138699999999368e-01
   &INT_DENSIO [&Type "Double"]       3.2905978630000000e+03
   &INT_FUNC [&Type "Double"]       9.2699999999990013e-03
   &INT_POT [&Type "Double"]       9.8993000000001885e-02
   &INT_POTIO [&Type "Double"]       3.8359999999952876e-03
   &INT_SUM [&Type "Double"]       1.7795699999999748e-01
   &SPLITRIJ [&Type "Double"]       4.8679199999999900e-01
   &COSX [&Type "Double"]       6.2709329999999994e+00
$End
$VdW_Correction
   &GeometryIndex 191
   &vdW [&Type "Double"]      -3.5690975896829118e-02
$End
$Single_Point_Data
   &GeometryIndex 191
   &FinalEnergy [&Type "Double"]      -1.9671341942375493e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 191
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7575823197883826e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8340687696764853e+01
1                                      2.4337355917229124e+00
2                                     -5.7419690628635704e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6375425903663722e+01
1                                     -1.2136037558694879e+00
2                                      7.2430635429424743e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.9652617931011314e+00
1                                      1.2201318358534246e+00
2                                      1.5010944800789039e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 192
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.570911609623    3.440909778269    3.000834700212
              C     -3.446263363948    4.935498869264    2.673952558139
              C     -1.222131167820    4.398516392289    4.003760388220
              C     -1.148962934886    2.320334650729    5.641476794752
              C     -3.277457968893    0.830066670816    5.957440723150
              C     -5.490152496564    1.386138981619    4.641619253632
              H     -7.288011103705    3.874627635853    1.979539798211
              H     -7.146887664433    0.214015743706    4.894144010929
              H     -3.494087762006    6.530161667997    1.392648852842
              H      0.559950649232    1.834550826772    6.656444725302
              H     -3.214570843817   -0.772381277930    7.225433093070
              C      0.921433544075    6.088171590012    3.631887192467
              N      2.898987054335    6.227428228454    5.325270294259
              H      2.909940682471    5.105650700676    6.872833609310
              H      3.785751481973    7.908042572022    5.543517424947
              H      0.574467321557    7.806093550563    2.578765165510
              H      2.090150758670    4.428976842371   -0.349939335579
              Cu     3.790649384946    4.562019174529    1.865359388949
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 192
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1369294565463406e-01
1                                     -1.9516191804950012e-01
2                                      2.2962809611943413e-01
3                                     -2.0846422844639889e-01
4                                     -1.3533558219856623e-01
5                                     -1.1144241265061439e-01
6                                      1.5332639201586673e-01
7                                      1.5594990448415258e-01
8                                      1.5327329941419787e-01
9                                      1.4378768570652767e-01
10                                     1.5274349845306334e-01
11                                     1.9754153417733455e-02
12                                    -3.1170752237195742e-01
13                                     3.0463730708930470e-01
14                                     3.1173400514484051e-01
15                                     1.8098756849132980e-01
16                                    -1.8284345340872865e-01
17                                     4.5282615244376245e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 192
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1828238724399665e-01
1                                     -7.0108400527038484e-02
2                                     -1.4200724700276446e-01
3                                     -8.0094622639725443e-02
4                                     -1.1831255502153581e-01
5                                     -1.0209319555938912e-01
6                                      1.5624846306772833e-01
7                                      1.5603138866945487e-01
8                                      1.6185536874245843e-01
9                                      1.5800425129095808e-01
10                                     1.5598720736405136e-01
11                                    -1.7262373023589372e-01
12                                     1.1087406464542315e-01
13                                     2.0827757616029197e-01
14                                     2.1751840534267664e-01
15                                     1.8308295415551945e-01
16                                    -1.0867588941107886e-01
17                                     4.0431834820270041e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 192
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4333389814396869e+00
1                                      1.3754997103937032e+00
2                                      9.7051107460143893e-01
3                                      1.3183865058312101e+00
4                                      9.6787877773307074e-01
5                                      1.2744552821115418e+00
6                                      1.0163941456913310e+00
7                                      1.4541763126347871e+00
8                                      9.6660531996845922e-01
9                                      1.3719440118861923e+00
10                                     9.6702541121473806e-01
11                                     9.6318808843636783e-01
12                                     1.1165517368023510e+00
13                                     9.6160899778414421e-01
14                                     1.3475496399790604e-01
15                                     6.3573415588232696e-01
16                                     8.8517357944374453e-01
17                                     8.8530432189498820e-01
18                                     2.9469522102491608e-01
19                                     8.0922929704069491e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136929456546332e+00
1                                      6.1951619180495010e+00
2                                      5.7703719038805703e+00
3                                      6.2084642284464007e+00
4                                      6.1353355821985662e+00
5                                      6.1114424126506144e+00
6                                      8.4667360798413327e-01
7                                      8.4405009551584786e-01
8                                      8.4672670058580168e-01
9                                      8.5621231429347167e-01
10                                     8.4725650154693644e-01
11                                     5.9802458465822657e+00
12                                     7.3117075223719459e+00
13                                     6.9536269291069519e-01
14                                     6.8826599485515982e-01
15                                     8.1901243150867065e-01
16                                     1.1828434534087291e+00
17                                     2.8547173847556245e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1369294565463317e-01
1                                     -1.9516191804950100e-01
2                                      2.2962809611942969e-01
3                                     -2.0846422844640067e-01
4                                     -1.3533558219856623e-01
5                                     -1.1144241265061439e-01
6                                      1.5332639201586673e-01
7                                      1.5594990448415214e-01
8                                      1.5327329941419832e-01
9                                      1.4378768570652833e-01
10                                     1.5274349845306356e-01
11                                     1.9754153417734344e-02
12                                    -3.1170752237194588e-01
13                                     3.0463730708930481e-01
14                                     3.1173400514484018e-01
15                                     1.8098756849132935e-01
16                                    -1.8284345340872910e-01
17                                     4.5282615244375535e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8755928828231045e+00
1                                      3.9741404929270256e+00
2                                      3.4928762202947414e+00
3                                      3.9426941845652363e+00
4                                      3.9154760147093493e+00
5                                      3.8867534899143337e+00
6                                      9.6356133169182101e-01
7                                      9.6170317903892588e-01
8                                      9.6762219413430006e-01
9                                      9.7457372153006083e-01
10                                     9.6475544390188173e-01
11                                     3.9433997764806090e+00
12                                     3.2958556812167270e+00
13                                     9.1877208364141394e-01
14                                     9.1137589898585092e-01
15                                     9.9240447134989629e-01
16                                     1.0003137542728000e+00
17                                     1.8440670964557597e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8755928828231454e+00
1                                      3.9741404929271411e+00
2                                      3.4928762202949670e+00
3                                      3.9426941845653269e+00
4                                      3.9154760147094878e+00
5                                      3.8867534899142804e+00
6                                      9.6356133169187963e-01
7                                      9.6170317903891300e-01
8                                      9.6762219413430528e-01
9                                      9.7457372153001853e-01
10                                     9.6475544390191392e-01
11                                     3.9433997764805282e+00
12                                     3.2958556812165938e+00
13                                     9.1877208364139351e-01
14                                     9.1137589898582938e-01
15                                     9.9240447134986121e-01
16                                     1.0003137542727691e+00
17                                     1.8440670964557029e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 192
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670980260857145e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 192
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670980260857145e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834545245454166e+01
   &eCorr [&Type "Double"]      -3.8564599633852930e+00
   &eXC [&Type "Double"]      -9.2691005208839456e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 192
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7583634000000002e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.2058827321100000e+02
$End
$SCF_Timings
   &GeometryIndex 192
   &TOTAL [&Type "Double"]       1.1853840000000000e+01
   &PREP [&Type "Double"]       1.5848120000000001e+00
   &FOCK [&Type "Double"]       1.0077196000000001e+01
   &DENS [&Type "Double"]       1.3822100000000148e-01
   &ETOT [&Type "Double"]       6.9249000000001004e-02
   &POP [&Type "Double"]       6.8646600000000113e-01
   &TRAFO [&Type "Double"]       4.2556000000001148e-02
   &DIIS [&Type "Double"]       5.5398999999999976e-02
   &SOSCF [&Type "Double"]       4.6710599999999847e-01
   &XC [&Type "Double"]       2.1094219999999986e+00
   &FOCKSTART [&Type "Double"]       3.0084000000000000e-02
   &SOLV [&Type "Double"]       1.1160219999999996e+00
   &SOLV_INIT [&Type "Double"]       1.2349699999999997e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       5.0000000024752467e-06
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$End
$Solvation_Details
   &GeometryIndex 195
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7606972000000000e-02
   &NPoints [&Type "Integer"] 1651
   &SurfaceArea [&Type "Double"]       6.2073027552600001e+02
$End
$SCF_Timings
   &GeometryIndex 195
   &TOTAL [&Type "Double"]       1.2235316000000001e+01
   &PREP [&Type "Double"]       2.2273160000000001e+00
   &FOCK [&Type "Double"]       8.8266690000000025e+00
   &DENS [&Type "Double"]       8.7493000000000265e-02
   &ETOT [&Type "Double"]       6.3945999999999614e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.1608000000000089e-02
   &DIIS [&Type "Double"]       4.9218000000000206e-02
   &SOSCF [&Type "Double"]       3.2749399999999840e-01
   &XC [&Type "Double"]       1.6009770000000008e+00
   &FOCKSTART [&Type "Double"]       3.8263999999998966e-02
   &SOLV [&Type "Double"]       8.0996999999999852e-01
   &SOLV_INIT [&Type "Double"]       1.0992099999999994e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.7908000000013189e-02
   &INT_DENS [&Type "Double"]       7.7328999999981551e-02
   &INT_DENSIO [&Type "Double"]       2.4054321179999993e+03
   &INT_FUNC [&Type "Double"]       7.5380000000051517e-03
   &INT_POT [&Type "Double"]       7.1553000000001088e-02
   &INT_POTIO [&Type "Double"]       3.4849999999928549e-03
   &INT_SUM [&Type "Double"]       9.2377000000001708e-02
   &SPLITRIJ [&Type "Double"]       4.9936900000000195e-01
   &COSX [&Type "Double"]       5.2103299999999990e+00
$End
$VdW_Correction
   &GeometryIndex 195
   &vdW [&Type "Double"]      -3.5703823523510238e-02
$End
$Single_Point_Data
   &GeometryIndex 195
   &FinalEnergy [&Type "Double"]      -1.9671337446519483e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 195
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7310626981425711e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.3736272193969870e-05
1                                      5.4106139038277727e-06
2                                      2.4224348907974307e-06
3                                     -1.1166093576696909e-06
4                                     -3.1879708867975343e-05
5                                      2.7242961535084106e-05
6                                     -1.0087386087860546e-04
7                                     -3.3762902208487877e-05
8                                      1.3259070380283101e-04
9                                      1.3719909824705628e-05
10                                     5.4128917519514542e-05
11                                    -2.8642909423574534e-05
12                                    -5.2899028690453546e-05
13                                    -3.0968299151017684e-06
14                                    -1.2822244877058362e-05
15                                     6.3200742604200590e-06
16                                    -1.7082670581885021e-05
17                                     3.4005219601850983e-05
18                                    -6.4568790166432267e-06
19                                     5.9940924220197415e-07
20                                     8.5435924897868767e-06
21                                    -1.1213347172463564e-06
22                                     6.4495713213275465e-06
23                                     1.6053286710903917e-05
24                                     2.5598302760666900e-06
25                                    -1.6458292030174359e-08
26                                    -2.2961307586156793e-06
27                                    -3.2634581292268822e-06
28                                     1.5495751874181215e-05
29                                     8.3165313168572300e-06
30                                    -4.6872617224614532e-06
31                                     7.4590909878188393e-06
32                                     1.5868170595030606e-05
33                                     3.6802186810891823e-03
34                                    -4.5845447136740715e-03
35                                    -1.0930361310688834e-02
36                                    -4.5660778957020136e-05
37                                    -9.0090702040997140e-05
38                                    -2.4202402587365375e-04
39                                    -3.1941426333145746e-05
40                                     7.2641932660582849e-06
41                                    -3.3694503019386960e-05
42                                    -4.7710807596039158e-05
43                                     5.3604919726494573e-06
44                                    -2.0498570103997735e-05
45                                     1.8179802756392559e-05
46                                     3.4501435783145288e-05
47                                     9.3903374737426852e-05
48                                    -3.0227912003862822e-03
49                                     4.4329505937665261e-03
50                                     1.0792651188433958e-02
51                                    -4.1621183294357706e-04
52                                     1.9085363779538768e-04
53                                     1.3874210600116907e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 196
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.573834310092    3.444661006359    3.007018567823
              C     -3.447995946954    4.936764559391    2.675189259897
              C     -1.221182235448    4.395994992260    3.998327996483
              C     -1.145900911618    2.316271859629    5.633541947169
              C     -3.275411872220    0.828179496934    5.954318423992
              C     -5.491259523735    1.388388779494    4.645762591237
              H     -7.293321699076    3.881790027010    1.991164461593
              H     -7.148893089924    0.218381549722    4.902182298442
              H     -3.497628398950    6.532770175979    1.395599032895
              H      0.565698959786    1.827293424463    6.642586881618
              H     -3.210690243550   -0.775692104478    7.220444909648
              C      0.924062611993    6.085001138645    3.624867862271
              N      2.891396534966    6.230997303592    5.327404392569
              H      2.892507503292    5.113251102129    6.877741762745
              H      3.773365070914    7.913791502742    5.547053254359
              H      0.576055955230    7.802126581471    2.571100148328
              H      2.107591586578    4.422640735008   -0.351259148234
              Cu     3.807333970369    4.556210467663    1.871943995489
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 196
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1369991328021367e-01
1                                     -1.9440468490115403e-01
2                                      2.2525578201506402e-01
3                                     -2.0823990551175697e-01
4                                     -1.3583699669671923e-01
5                                     -1.1131505199009162e-01
6                                      1.5330249429075815e-01
7                                      1.5594319487266772e-01
8                                      1.5333405292491520e-01
9                                      1.4420341249123014e-01
10                                     1.5270750502487651e-01
11                                     2.5796722086649737e-02
12                                    -3.1322493857309297e-01
13                                     3.0445215647405721e-01
14                                     3.1159166380231951e-01
15                                     1.8082104663990672e-01
16                                    -1.8334287278488892e-01
17                                     4.5265633311562326e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 196
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1826072677296118e-01
1                                     -7.0293753846486950e-02
2                                     -1.4199852109963196e-01
3                                     -8.0251845435963531e-02
4                                     -1.1829129233683311e-01
5                                     -1.0217655276009552e-01
6                                      1.5624009752018486e-01
7                                      1.5603009607883722e-01
8                                      1.6183004975635285e-01
9                                      1.5806484119854958e-01
10                                     1.5597861794536916e-01
11                                    -1.7230375131854103e-01
12                                     1.1104761422881815e-01
13                                     2.0821365097483557e-01
14                                     2.1744582949923441e-01
15                                     1.8287256722863487e-01
16                                    -1.0825610950361475e-01
17                                     4.0410918864348488e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 196
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4329873843466041e+00
1                                      1.3757835712105151e+00
2                                      9.7052637095164596e-01
3                                      1.3189782027606265e+00
4                                      9.6783144313512515e-01
5                                      1.2747808958724800e+00
6                                      1.0177096441784763e+00
7                                      1.4543478924294975e+00
8                                      9.6637847782560327e-01
9                                      1.3718993446702588e+00
10                                     9.6707635833071071e-01
11                                     9.6319879903904371e-01
12                                     1.1161402983731694e+00
13                                     9.6202800664296806e-01
14                                     1.3430968004397564e-01
15                                     6.3121880390112339e-01
16                                     8.8526910829913885e-01
17                                     8.8541290531960792e-01
18                                     2.9477180936029218e-01
19                                     8.0815654822911664e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136999132802119e+00
1                                      6.1944046849011549e+00
2                                      5.7747442179849360e+00
3                                      6.2082399055117552e+00
4                                      6.1358369966967210e+00
5                                      6.1113150519900907e+00
6                                      8.4669750570924229e-01
7                                      8.4405680512733205e-01
8                                      8.4666594707508436e-01
9                                      8.5579658750877030e-01
10                                     8.4729249497512371e-01
11                                     5.9742032779133494e+00
12                                     7.3132249385730947e+00
13                                     6.9554784352594312e-01
14                                     6.8840833619768027e-01
15                                     8.1917895336009305e-01
16                                     1.1833428727848891e+00
17                                     2.8547343666884380e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
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5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1369991328021190e-01
1                                     -1.9440468490115492e-01
2                                      2.2525578201506402e-01
3                                     -2.0823990551175520e-01
4                                     -1.3583699669672100e-01
5                                     -1.1131505199009073e-01
6                                      1.5330249429075771e-01
7                                      1.5594319487266795e-01
8                                      1.5333405292491564e-01
9                                      1.4420341249122970e-01
10                                     1.5270750502487629e-01
11                                     2.5796722086650625e-02
12                                    -3.1322493857309475e-01
13                                     3.0445215647405688e-01
14                                     3.1159166380231973e-01
15                                     1.8082104663990695e-01
16                                    -1.8334287278488914e-01
17                                     4.5265633311561970e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8756049417330640e+00
1                                      3.9723576601713386e+00
2                                      3.4995380862386334e+00
3                                      3.9421017216297916e+00
4                                      3.9159065540290898e+00
5                                      3.8866024070660075e+00
6                                      9.6356640775734104e-01
7                                      9.6170478778359036e-01
8                                      9.6753419039197108e-01
9                                      9.7441934449553225e-01
10                                     9.6479649153050362e-01
11                                     3.9389510855197569e+00
12                                     3.2963752065997962e+00
13                                     9.1895815258533442e-01
14                                     9.1153462778733030e-01
15                                     9.9227889836177208e-01
16                                     9.9996409063887137e-01
17                                     1.8394599314143960e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8756049417332026e+00
1                                      3.9723576601713280e+00
2                                      3.4995380862385055e+00
3                                      3.9421017216295073e+00
4                                      3.9159065540290046e+00
5                                      3.8866024070661060e+00
6                                      9.6356640775734159e-01
7                                      9.6170478778358837e-01
8                                      9.6753419039198318e-01
9                                      9.7441934449552214e-01
10                                     9.6479649153050129e-01
11                                     3.9389510855197658e+00
12                                     3.2963752065997962e+00
13                                     9.1895815258533742e-01
14                                     9.1153462778732841e-01
15                                     9.9227889836175409e-01
16                                     9.9996409063885627e-01
17                                     1.8394599314143534e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 196
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670980454967655e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 196
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670980454967655e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834167568002087e+01
   &eCorr [&Type "Double"]      -3.8563627150575188e+00
   &eXC [&Type "Double"]      -9.2690530283059601e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 196
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7606455999999994e-02
   &NPoints [&Type "Integer"] 1651
   &SurfaceArea [&Type "Double"]       6.2078437719600004e+02
$End
$SCF_Timings
   &GeometryIndex 196
   &TOTAL [&Type "Double"]       1.1882104000000000e+01
   &PREP [&Type "Double"]       1.7532410000000000e+00
   &FOCK [&Type "Double"]       1.0146223999999998e+01
   &DENS [&Type "Double"]       1.1891800000000075e-01
   &ETOT [&Type "Double"]       9.9362000000000616e-02
   &POP [&Type "Double"]       7.1803300000000014e-01
   &TRAFO [&Type "Double"]       4.1632999999999143e-02
   &DIIS [&Type "Double"]       5.4204999999999615e-02
   &SOSCF [&Type "Double"]       4.2598299999999867e-01
   &XC [&Type "Double"]       1.8920729999999990e+00
   &FOCKSTART [&Type "Double"]       4.5150000000002022e-02
   &SOLV [&Type "Double"]       1.6566119999999991e+00
   &SOLV_INIT [&Type "Double"]       1.1396000000000006e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.3220799999999144e-01
   &INT_DENS [&Type "Double"]       1.2955000000000005e-01
   &INT_DENSIO [&Type "Double"]       3.1789070410000004e+03
   &INT_FUNC [&Type "Double"]       1.0830000000004780e-02
   &INT_POT [&Type "Double"]       1.2698400000001087e-01
   &INT_POTIO [&Type "Double"]       4.3859999999873445e-03
   &INT_SUM [&Type "Double"]       8.5889999999998246e-02
   &SPLITRIJ [&Type "Double"]       5.3545300000000018e-01
   &COSX [&Type "Double"]       5.5272790000000018e+00
$End
$VdW_Correction
   &GeometryIndex 196
   &vdW [&Type "Double"]      -3.5701974220186589e-02
$End
$Single_Point_Data
   &GeometryIndex 196
   &FinalEnergy [&Type "Double"]      -1.9671337474709858e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 196
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7557816116816110e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8412501109714626e+01
1                                      2.3976177100773435e+00
2                                     -5.7504775169064093e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6429699879599362e+01
1                                     -1.1795622709756524e+00
2                                      7.2266795763856253e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      1.9828012301152640e+00
1                                      1.2180554391016911e+00
2                                      1.4762020594792160e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 197
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.572006244084    3.443578822222    3.004277646824
              C     -3.445730183853    4.934942501193    2.671925581883
              C     -1.219409372045    4.394647929381    3.996088521664
              C     -1.145083870236    2.316163787213    5.632922707129
              C     -3.275028277902    0.828803409680    5.954217472517
              C     -5.490371023015    1.388526195152    4.644598909570
              H     -7.291105677338    3.880339177084    1.987608227161
              H     -7.148347581125    0.219095805761    4.901433376221
              H     -3.494635405442    6.529999121140    1.391123483950
              H      0.566109575824    1.827567108757    6.642842041056
              H     -3.211040354674   -0.774117063661    7.221586309494
              C      0.926307811088    6.082918512826    3.622014949511
              N      2.894808880872    6.230119656936    5.327016989008
              H      2.896349234414    5.113797306279    6.878380604714
              H      3.777447515434    7.912722900135    5.545438135237
              H      0.579221912534    7.799417465703    2.566922283400
              H      2.081130112868    4.435928973552   -0.326552658115
              Cu     3.803276908241    4.554370988661    1.873144057096
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 197
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1364654288963738e-01
1                                     -1.9459909865134861e-01
2                                      2.2820123137987025e-01
3                                     -2.0907048145104490e-01
4                                     -1.3572564983999680e-01
5                                     -1.1186080813849841e-01
6                                      1.5317923937844347e-01
7                                      1.5576018922709389e-01
8                                      1.5313981697512191e-01
9                                      1.4406456841026327e-01
10                                     1.5256759089309835e-01
11                                     2.1501202796932795e-02
12                                    -3.1505359389807275e-01
13                                     3.0427456573158695e-01
14                                     3.1129525311432849e-01
15                                     1.8083249010382874e-01
16                                    -1.8196916427896404e-01
17                                     4.5710919113660253e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 197
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1846606038016638e-01
1                                     -7.0660145584042766e-02
2                                     -1.4220644798462789e-01
3                                     -8.0598231507339690e-02
4                                     -1.1853137357087906e-01
5                                     -1.0266076287211590e-01
6                                      1.5617855761183219e-01
7                                      1.5594558633959366e-01
8                                      1.6175615165058355e-01
9                                      1.5801378745480077e-01
10                                     1.5591431867337258e-01
11                                    -1.7351172256829006e-01
12                                     1.0940979443577525e-01
13                                     2.0794857962296831e-01
14                                     2.1713501171756555e-01
15                                     1.8275728666417723e-01
16                                    -1.0528546363130120e-01
17                                     4.0686113392761669e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 197
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4331042231038300e+00
1                                      1.3757614733716923e+00
2                                      9.7054134011129201e-01
3                                      1.3193630560792644e+00
4                                      9.6793683767743499e-01
5                                      1.2753616988222369e+00
6                                      1.0142244000722318e+00
7                                      1.4538065675229883e+00
8                                      9.6649907011540559e-01
9                                      1.3722821829366676e+00
10                                     9.6715627579986219e-01
11                                     9.6328896755527404e-01
12                                     1.1139810407865440e+00
13                                     9.6283264454083506e-01
14                                     1.3834318324217298e-01
15                                     6.3512658274956091e-01
16                                     8.8547137224827133e-01
17                                     8.8564320111714401e-01
18                                     2.9404088001843015e-01
19                                     8.0576632471656273e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136465428896356e+00
1                                      6.1945990986513459e+00
2                                      5.7717987686201369e+00
3                                      6.2090704814510431e+00
4                                      6.1357256498399968e+00
5                                      6.1118608081384993e+00
6                                      8.4682076062155698e-01
7                                      8.4423981077290589e-01
8                                      8.4686018302487787e-01
9                                      8.5593543158973784e-01
10                                     8.4743240910690143e-01
11                                     5.9784987972030654e+00
12                                     7.3150535938980701e+00
13                                     6.9572543426841271e-01
14                                     6.8870474688567196e-01
15                                     8.1916750989617149e-01
16                                     1.1819691642789640e+00
17                                     2.8542890808863383e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1364654288963560e-01
1                                     -1.9459909865134595e-01
2                                      2.2820123137986315e-01
3                                     -2.0907048145104312e-01
4                                     -1.3572564983999680e-01
5                                     -1.1186080813849930e-01
6                                      1.5317923937844302e-01
7                                      1.5576018922709411e-01
8                                      1.5313981697512213e-01
9                                      1.4406456841026216e-01
10                                     1.5256759089309857e-01
11                                     2.1501202796934571e-02
12                                    -3.1505359389807008e-01
13                                     3.0427456573158729e-01
14                                     3.1129525311432804e-01
15                                     1.8083249010382851e-01
16                                    -1.8196916427896404e-01
17                                     4.5710919113661674e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8755013762066879e+00
1                                      3.9724852355333411e+00
2                                      3.4923672418555274e+00
3                                      3.9426907966942322e+00
4                                      3.9155214095571367e+00
5                                      3.8867200840689549e+00
6                                      9.6357994075473741e-01
7                                      9.6175093874056694e-01
8                                      9.6756862301484770e-01
9                                      9.7447325933656848e-01
10                                     9.6481593242634345e-01
11                                     3.9417054879342270e+00
12                                     3.2939273320254223e+00
13                                     9.1908561887204598e-01
14                                     9.1172849766130848e-01
15                                     9.9276784806717844e-01
16                                     1.0006581533035614e+00
17                                     1.8383260304168516e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8755013762066195e+00
1                                      3.9724852355335427e+00
2                                      3.4923672418557512e+00
3                                      3.9426907966942748e+00
4                                      3.9155214095571607e+00
5                                      3.8867200840688634e+00
6                                      9.6357994075470355e-01
7                                      9.6175093874054252e-01
8                                      9.6756862301489344e-01
9                                      9.7447325933655704e-01
10                                     9.6481593242634356e-01
11                                     3.9417054879344509e+00
12                                     3.2939273320255786e+00
13                                     9.1908561887206575e-01
14                                     9.1172849766132869e-01
15                                     9.9276784806720142e-01
16                                     1.0006581533035681e+00
17                                     1.8383260304168800e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 197
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670975591944311e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 197
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670975591944311e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834995004332711e+01
   &eCorr [&Type "Double"]      -3.8565179438506876e+00
   &eXC [&Type "Double"]      -9.2691512948183401e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 197
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7564781000000003e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.2017500158300004e+02
$End
$SCF_Timings
   &GeometryIndex 197
   &TOTAL [&Type "Double"]       1.2603954000000000e+01
   &PREP [&Type "Double"]       2.2402839999999999e+00
   &FOCK [&Type "Double"]       9.5291200000000025e+00
   &DENS [&Type "Double"]       1.6540300000000130e-01
   &ETOT [&Type "Double"]       8.3794399999999847e-01
   &POP [&Type "Double"]       5.5097099999999877e-01
   &TRAFO [&Type "Double"]       4.0900000000000603e-02
   &DIIS [&Type "Double"]       4.3529399999999985e-01
   &SOSCF [&Type "Double"]       4.9088100000000079e-01
   &XC [&Type "Double"]       2.1669620000000003e+00
   &FOCKSTART [&Type "Double"]       3.7966000000002165e-02
   &SOLV [&Type "Double"]       8.7648299999999901e-01
   &SOLV_INIT [&Type "Double"]       1.0077899999999995e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.1301999999999879e-01
   &INT_DENS [&Type "Double"]       1.1261200000000171e-01
   &INT_DENSIO [&Type "Double"]       3.8927476340000003e+03
   &INT_FUNC [&Type "Double"]       9.5130000000085424e-03
   &INT_POT [&Type "Double"]       1.1216599999999444e-01
   &INT_POTIO [&Type "Double"]       5.3729999999982958e-03
   &INT_SUM [&Type "Double"]       2.9669999999997643e-02
   &SPLITRIJ [&Type "Double"]       6.4150799999999775e-01
   &COSX [&Type "Double"]       6.0568379999999991e+00
$End
$VdW_Correction
   &GeometryIndex 197
   &vdW [&Type "Double"]      -3.5725285963749319e-02
$End
$Single_Point_Data
   &GeometryIndex 197
   &FinalEnergy [&Type "Double"]      -1.9671332844803949e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 197
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7804749829488514e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.3722517606004256e-05
1                                      2.5509619113039290e-05
2                                      4.5468935915521467e-06
3                                     -2.2143003834641773e-05
4                                     -3.7201231847024813e-06
5                                     -7.5342321793371624e-05
6                                      1.8106158503416331e-04
7                                      5.4402194028865144e-05
8                                     -1.7422839420106942e-04
9                                     -1.8999868073003683e-05
10                                    -6.2181404699202501e-05
11                                     3.8800123482250217e-05
12                                     7.0535954601796253e-05
13                                     1.9767414193338660e-05
14                                     4.0334144277557346e-05
15                                    -1.2730951232548535e-05
16                                     3.0852594934075957e-05
17                                    -9.4703984439474889e-06
18                                     4.2940288682435804e-07
19                                     2.9485676764426908e-06
20                                     1.0076316404383328e-05
21                                    -1.9661819191561184e-06
22                                     7.5393581056965823e-06
23                                     1.4534205263299054e-05
24                                    -1.2471622190058165e-07
25                                    -6.5909982384802421e-06
26                                    -1.2391956468488935e-06
27                                    -3.7366255824929865e-06
28                                    -1.7715899191005741e-05
29                                     1.8224907161147261e-06
30                                     4.3367335691965104e-06
31                                     1.2912487978225740e-05
32                                     1.1537541055712543e-05
33                                     3.0349922811383186e-03
34                                    -4.8055196176484821e-03
35                                    -1.1122590533557433e-02
36                                     3.6566878974348348e-04
37                                    -1.1644685884027904e-04
38                                    -2.5444312765970738e-05
39                                     9.2804239100705097e-05
40                                    -5.2539753937014348e-06
41                                     4.7867786008243566e-05
42                                     8.5545149766235080e-05
43                                     5.6832150564357464e-06
44                                     3.8607125767409472e-06
45                                     4.9303686633919602e-05
46                                    -4.2057024182904994e-05
47                                    -1.8024758266937640e-04
48                                    -2.7942080133367023e-03
49                                     4.5375447649310405e-03
50                                     1.1451548004943055e-02
51                                    -1.0170459976870663e-03
52                                     3.6232548768566706e-04
53                                    -3.6365618190188935e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 198
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.572365432927    3.443651489664    3.005066621630
              C     -3.446069897561    4.934947783820    2.672243139749
              C     -1.219289328417    4.394231614046    3.995324311960
              C     -1.144942389234    2.316128817944    5.632494402698
              C     -3.275003201875    0.828918814254    5.954490043762
              C     -5.490561586239    1.388622208279    4.645388018163
              H     -7.291701933052    3.880578537496    1.988850778325
              H     -7.148608579431    0.219409640121    4.902772569218
              H     -3.495201501849    6.529960621539    1.391380726217
              H      0.566415727792    1.827694328846    6.642208362054
              H     -3.210893101603   -0.773797001638    7.222127937887
              C      0.927107075954    6.082108832123    3.620396450373
              N      2.893511317867    6.229411145722    5.326730736648
              H      2.892987739537    5.113047062961    6.877922127892
              H      3.775101837605    7.912296826700    5.546271095853
              H      0.580179358267    7.799328826563    2.566679634142
              H      2.085239267021    4.438349450898   -0.328547704790
              Cu     3.805988589707    4.553933598675    1.873189386542
$End
$SCF_Energy
   &GeometryIndex 198
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670975637538647e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 198
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670975637538647e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835095305859198e+01
   &eCorr [&Type "Double"]      -3.8565160107687682e+00
   &eXC [&Type "Double"]      -9.2691611316627970e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 198
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
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              H      0.580716113635    7.796076719043    2.560413963601
              H      2.097231450074    4.431124307493   -0.328417780139
              Cu     3.819392555988    4.548948969651    1.878645087975
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 201
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1374407659194397e-01
1                                     -1.9393174976996264e-01
2                                      2.2386620964602599e-01
3                                     -2.0895268138065237e-01
4                                     -1.3610680034120293e-01
5                                     -1.1168764587512925e-01
6                                      1.5315661227859156e-01
7                                      1.5575564581258083e-01
8                                      1.5318057488092696e-01
9                                      1.4437731914517538e-01
10                                     1.5255935231915041e-01
11                                     2.7840773978484279e-02
12                                    -3.1653648442927818e-01
13                                     3.0408982863268563e-01
14                                     3.1115235650981310e-01
15                                     1.8075455104920102e-01
16                                    -1.8243737809029459e-01
17                                     4.5666359222606445e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 201
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1844396279964453e-01
1                                     -7.0837630251104677e-02
2                                     -1.4219889295402588e-01
3                                     -8.0758316089394100e-02
4                                     -1.1850929289764256e-01
5                                     -1.0273866088527139e-01
6                                      1.5617043480726800e-01
7                                      1.5594508799308504e-01
8                                      1.6173246148996923e-01
9                                      1.5806393444455025e-01
10                                     1.5590608214074908e-01
11                                    -1.7313805438051855e-01
12                                     1.0958415539137611e-01
13                                     2.0787820970966087e-01
14                                     2.1706004739882911e-01
15                                     1.8254661333438060e-01
16                                    -1.0487427156246065e-01
17                                     4.0661205511045750e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 201
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4327077426440442e+00
1                                      1.3759941311056123e+00
2                                      9.7057632140072425e-01
3                                      1.3199239131198093e+00
4                                      9.6790961161609790e-01
5                                      1.2756825144431507e+00
6                                      1.0156464447470817e+00
7                                      1.4539353230974370e+00
8                                      9.6638797524011943e-01
9                                      1.3723422051494745e+00
10                                     9.6712178318179642e-01
11                                     9.6327097825184649e-01
12                                     1.1136585639570813e+00
13                                     9.6319606707281158e-01
14                                     1.3757320282557431e-01
15                                     6.3026575879585744e-01
16                                     8.8555998118160328e-01
17                                     8.8574679029059000e-01
18                                     2.9405547870815074e-01
19                                     8.0482466355082061e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137440765919493e+00
1                                      6.1939317497699617e+00
2                                      5.7761337903539722e+00
3                                      6.2089526813806524e+00
4                                      6.1361068003412003e+00
5                                      6.1116876458751248e+00
6                                      8.4684338772140877e-01
7                                      8.4424435418741872e-01
8                                      8.4681942511907238e-01
9                                      8.5562268085482440e-01
10                                     8.4744064768084981e-01
11                                     5.9721592260215184e+00
12                                     7.3165364844292782e+00
13                                     6.9591017136731437e-01
14                                     6.8884764349018712e-01
15                                     8.1924544895079898e-01
16                                     1.1824373780902944e+00
17                                     2.8543336407773932e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1374407659194929e-01
1                                     -1.9393174976996175e-01
2                                      2.2386620964602777e-01
3                                     -2.0895268138065237e-01
4                                     -1.3610680034120026e-01
5                                     -1.1168764587512481e-01
6                                      1.5315661227859123e-01
7                                      1.5575564581258128e-01
8                                      1.5318057488092762e-01
9                                      1.4437731914517560e-01
10                                     1.5255935231915019e-01
11                                     2.7840773978481614e-02
12                                    -3.1653648442927818e-01
13                                     3.0408982863268563e-01
14                                     3.1115235650981288e-01
15                                     1.8075455104920102e-01
16                                    -1.8243737809029437e-01
17                                     4.5666359222606800e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8754673451355828e+00
1                                      3.9708020650246567e+00
2                                      3.4992350276755708e+00
3                                      3.9421959087989062e+00
4                                      3.9159095990605906e+00
5                                      3.8866315293676275e+00
6                                      9.6358467826390148e-01
7                                      9.6175518333130783e-01
8                                      9.6749375032371887e-01
9                                      9.7438157799378056e-01
10                                     9.6484472054298620e-01
11                                     3.9366710204500119e+00
12                                     3.2944860215069109e+00
13                                     9.1926634549834618e-01
14                                     9.1188302575491109e-01
15                                     9.9249598949629725e-01
16                                     1.0003201028039919e+00
17                                     1.8335755394019060e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8754673451352257e+00
1                                      3.9708020650246310e+00
2                                      3.4992350276756925e+00
3                                      3.9421959087990093e+00
4                                      3.9159095990604316e+00
5                                      3.8866315293674623e+00
6                                      9.6358467826384853e-01
7                                      9.6175518333127608e-01
8                                      9.6749375032375917e-01
9                                      9.7438157799376957e-01
10                                     9.6484472054295178e-01
11                                     3.9366710204500865e+00
12                                     3.2944860215068488e+00
13                                     9.1926634549832265e-01
14                                     9.1188302575491109e-01
15                                     9.9249598949635010e-01
16                                     1.0003201028039861e+00
17                                     1.8335755394019628e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 201
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670975785008691e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 201
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670975785008691e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834615414070385e+01
   &eCorr [&Type "Double"]      -3.8564190903459314e+00
   &eXC [&Type "Double"]      -9.2691034504416322e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 201
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7585137000000002e-02
   &NPoints [&Type "Integer"] 1650
   &SurfaceArea [&Type "Double"]       6.2037768160300004e+02
$End
$SCF_Timings
   &GeometryIndex 201
   &TOTAL [&Type "Double"]       1.1709660000000000e+01
   &PREP [&Type "Double"]       1.2177330000000002e+00
   &FOCK [&Type "Double"]       9.3951200000000021e+00
   &DENS [&Type "Double"]       1.3331599999999888e-01
   &ETOT [&Type "Double"]       7.0677999999998686e-02
   &POP [&Type "Double"]       5.4972900000000102e-01
   &TRAFO [&Type "Double"]       4.8256999999999550e-02
   &DIIS [&Type "Double"]       5.0726999999999745e-02
   &SOSCF [&Type "Double"]       1.1408720000000012e+00
   &XC [&Type "Double"]       2.0985899999999966e+00
   &FOCKSTART [&Type "Double"]       2.7457999999999316e-02
   &SOLV [&Type "Double"]       7.0285500000000001e-01
   &SOLV_INIT [&Type "Double"]       9.5857999999999999e-02
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       8.1297999999996318e-02
   &INT_DENS [&Type "Double"]       8.2995000000000374e-02
   &INT_DENSIO [&Type "Double"]       2.7316551139999992e+03
   &INT_FUNC [&Type "Double"]       7.5879999999939329e-03
   &INT_POT [&Type "Double"]       7.1397999999992745e-02
   &INT_POTIO [&Type "Double"]       3.2820000000102212e-03
   &INT_SUM [&Type "Double"]       2.6791699999999885e-01
   &SPLITRIJ [&Type "Double"]       5.7219399999999920e-01
   &COSX [&Type "Double"]       5.5199169999999995e+00
$End
$VdW_Correction
   &GeometryIndex 201
   &vdW [&Type "Double"]      -3.5712854607742026e-02
$End
$Single_Point_Data
   &GeometryIndex 201
   &FinalEnergy [&Type "Double"]      -1.9671332913554768e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 201
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7539471624889531e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8482558479506590e+01
1                                      2.3619636752611015e+00
2                                     -5.7631606114673879e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6482062054811337e+01
1                                     -1.1468097312525147e+00
2                                      7.2142429388778080e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.0004964246952532e+00
1                                      1.2151539440085868e+00
2                                      1.4510823274104201e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 202
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.572819655001    3.445810725164    3.007197049446
              C     -3.445049442701    4.934173204811    2.669691582500
              C     -1.216792798300    4.390975666427    3.988780021791
              C     -1.141494957313    2.312485029468    5.625107023764
              C     -3.272800988379    0.827879149733    5.951525835127
              C     -5.490479102079    1.390747542580    4.647414387308
              H     -7.293697974513    3.885219287028    1.994645768257
              H     -7.149625746110    0.223883507850    4.908335003159
              H     -3.494898951285    6.529394528608    1.389105847107
              H      0.571750498728    1.821488073419    6.630521495821
              H     -3.207880682802   -0.775222823557    7.218644357805
              C      0.931117739748    6.077840718316    3.612549979465
              N      2.891047745643    6.232116338093    5.328498868367
              H      2.883513318489    5.120586932613    6.883108914778
              H      3.769762549269    7.916538082124    5.547475859369
              H      0.583845462707    7.793364972162    2.556237047612
              H      2.071035245133    4.444434320141   -0.303622821854
              Cu     3.815361700326    4.547107343034    1.879772418501
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 202
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1374895093100257e-01
1                                     -1.9398175198962964e-01
2                                      2.2672841541328470e-01
3                                     -2.0972108763128716e-01
4                                     -1.3597084921779867e-01
5                                     -1.1221071998446241e-01
6                                      1.5301325863107862e-01
7                                      1.5555068271545958e-01
8                                      1.5298586035053774e-01
9                                      1.4422251393965468e-01
10                                     1.5240719837448491e-01
11                                     2.3367911043240319e-02
12                                    -3.1837351975025463e-01
13                                     3.0389667401662235e-01
14                                     3.1084780833668857e-01
15                                     1.8081384515080390e-01
16                                    -1.8096603787458942e-01
17                                     4.6113874940804322e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 202
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1864980097762867e-01
1                                     -7.1199934638599416e-02
2                                     -1.4242106852082070e-01
3                                     -8.1114133126842347e-02
4                                     -1.1874736179074130e-01
5                                     -1.0319761454735232e-01
6                                      1.5610268778192904e-01
7                                      1.5585212918654556e-01
8                                      1.6165242265526880e-01
9                                      1.5800810363254825e-01
10                                     1.5583578561841227e-01
11                                    -1.7438174015432306e-01
12                                     1.0793452083282506e-01
13                                     2.0760655803930606e-01
14                                     2.1674251553751467e-01
15                                     1.8242439666465649e-01
16                                    -1.0179510681297965e-01
17                                     4.0934764062116002e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 202
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

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1                                      1.3759181213584650e+00
2                                      9.7062150343555098e-01
3                                      1.3202841083017509e+00
4                                      9.6800214653903560e-01
5                                      1.2761377744920346e+00
6                                      1.0121301801105020e+00
7                                      1.4533759984952901e+00
8                                      9.6654707334222123e-01
9                                      1.3727109312878938e+00
10                                     9.6721027476588395e-01
11                                     9.6339373818069418e-01
12                                     1.1114196074596299e+00
13                                     9.6401274519790725e-01
14                                     1.4182402287013474e-01
15                                     6.3419733433421632e-01
16                                     8.8577463951905855e-01
17                                     8.8599181546644679e-01
18                                     2.9331314928360036e-01
19                                     8.0230516963592025e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137489509310070e+00
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2                                      5.7732715845867171e+00
3                                      6.2097210876312836e+00
4                                      6.1359708492177978e+00
5                                      6.1122107199844624e+00
6                                      8.4698674136892138e-01
7                                      8.4444931728454065e-01
8                                      8.4701413964946215e-01
9                                      8.5577748606034465e-01
10                                     8.4759280162551542e-01
11                                     5.9766320889567606e+00
12                                     7.3183735197502537e+00
13                                     6.9610332598337754e-01
14                                     6.8915219166331143e-01
15                                     8.1918615484919610e-01
16                                     1.1809660378745892e+00
17                                     2.8538861250591943e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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16                                     1.0000000000000000e+00
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1374895093100701e-01
1                                     -1.9398175198962786e-01
2                                      2.2672841541328292e-01
3                                     -2.0972108763128361e-01
4                                     -1.3597084921779778e-01
5                                     -1.1221071998446241e-01
6                                      1.5301325863107862e-01
7                                      1.5555068271545935e-01
8                                      1.5298586035053785e-01
9                                      1.4422251393965535e-01
10                                     1.5240719837448458e-01
11                                     2.3367911043239431e-02
12                                    -3.1837351975025374e-01
13                                     3.0389667401662246e-01
14                                     3.1084780833668857e-01
15                                     1.8081384515080390e-01
16                                    -1.8096603787458920e-01
17                                     4.6113874940805744e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8753763940261337e+00
1                                      3.9708114573116724e+00
2                                      3.4919341745748671e+00
3                                      3.9425775711655850e+00
4                                      3.9155344410436204e+00
5                                      3.8866662984494900e+00
6                                      9.6360209109844286e-01
7                                      9.6180357225756896e-01
8                                      9.6752053736304522e-01
9                                      9.7443042858951601e-01
10                                     9.6486127468642091e-01
11                                     3.9395768611967021e+00
12                                     3.2919674353384529e+00
13                                     9.1940639021939652e-01
14                                     9.1207920367002759e-01
15                                     9.9294579878853384e-01
16                                     1.0010116225787167e+00
17                                     1.8322408483002377e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8753763940261656e+00
1                                      3.9708114573117710e+00
2                                      3.4919341745745234e+00
3                                      3.9425775711652919e+00
4                                      3.9155344410433761e+00
5                                      3.8866662984492804e+00
6                                      9.6360209109844730e-01
7                                      9.6180357225755131e-01
8                                      9.6752053736302912e-01
9                                      9.7443042858950168e-01
10                                     9.6486127468636051e-01
11                                     3.9395768611964090e+00
12                                     3.2919674353382700e+00
13                                     9.1940639021938475e-01
14                                     9.1207920367000828e-01
15                                     9.9294579878846667e-01
16                                     1.0010116225786889e+00
17                                     1.8322408483000885e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Energy
   &GeometryIndex 202
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670970990515666e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &finalEn [&Type "Double"]      -1.9670970990515666e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835412432668392e+01
   &eCorr [&Type "Double"]      -3.8565729778437592e+00
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$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7544063000000000e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1975308568900005e+02
$End
$SCF_Timings
   &GeometryIndex 202
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   &PREP [&Type "Double"]       1.2577240000000001e+00
   &FOCK [&Type "Double"]       1.5872242000000004e+01
   &DENS [&Type "Double"]       9.3493000000002269e-02
   &ETOT [&Type "Double"]       3.7818900000000344e-01
   &POP [&Type "Double"]       7.2733500000000006e-01
   &TRAFO [&Type "Double"]       4.4024000000000285e-02
   &DIIS [&Type "Double"]       5.2181000000000033e-02
   &SOSCF [&Type "Double"]       6.3030499999999989e-01
   &XC [&Type "Double"]       7.3169959999999978e+00
   &FOCKSTART [&Type "Double"]       6.0338000000001113e-02
   &SOLV [&Type "Double"]       7.5791100000000000e-01
   &SOLV_INIT [&Type "Double"]       9.6120999999999901e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       9.3563000000001395e-02
   &INT_DENS [&Type "Double"]       9.1038000000033037e-02
   &INT_DENSIO [&Type "Double"]       3.9041013189999999e+03
   &INT_FUNC [&Type "Double"]       8.3349999999793312e-03
   &INT_POT [&Type "Double"]       9.2917000000028338e-02
   &INT_POTIO [&Type "Double"]       4.4919999999883942e-03
   &INT_SUM [&Type "Double"]       1.6607099999999786e-01
   &SPLITRIJ [&Type "Double"]       5.0113299999999761e-01
   &COSX [&Type "Double"]       5.3813419999999983e+00
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$VdW_Correction
   &GeometryIndex 202
   &vdW [&Type "Double"]      -3.5735996783277664e-02
$End
$Single_Point_Data
   &GeometryIndex 202
   &FinalEnergy [&Type "Double"]      -1.9671328350483500e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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3                                     -2.0915231965234170e-05
4                                     -1.5915644112375876e-06
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6                                      1.7874060115271250e-04
7                                      5.1679209577173247e-05
8                                     -1.7524712418804986e-04
9                                     -2.3162645167593360e-05
10                                    -6.3568546884452178e-05
11                                     3.7936798045058663e-05
12                                     6.9248648653289716e-05
13                                     2.3162220088636300e-05
14                                     3.9029777870062737e-05
15                                    -1.1469613029462975e-05
16                                     3.2510043599552651e-05
17                                    -1.0124806504440502e-05
18                                    -3.4743320690414818e-07
19                                     5.5162915759776900e-06
20                                     1.1308324115915714e-05
21                                    -8.4109592269189602e-07
22                                     1.1677732108738572e-05
23                                     1.5761285380707225e-05
24                                    -4.2733329537675887e-07
25                                    -7.7546690127206365e-06
26                                     8.2709107035466465e-07
27                                    -1.0628242807305831e-06
28                                    -1.8057452938599096e-05
29                                     8.1039922142584278e-07
30                                     3.7232543898502712e-06
31                                     1.3223237756403031e-05
32                                     1.3025947872711559e-05
33                                     3.0910945936264062e-03
34                                    -4.8811202219164367e-03
35                                    -1.1284017156962541e-02
36                                     3.5704358776658402e-04
37                                    -1.1796792222459315e-04
38                                    -3.1430658985378055e-05
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41                                     4.7375653997107445e-05
42                                     8.7282115966676714e-05
43                                     4.1484831346766491e-06
44                                     1.1459309518028734e-06
45                                     5.2397946513646710e-05
46                                    -4.3004385539599239e-05
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50                                     1.1594486053810379e-02
51                                    -1.0288674704478223e-03
52                                     3.7484931291251368e-04
53                                    -1.2058917046045559e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
   &GeometryIndex 203
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              C     -1.216684741826    4.390603284828    3.988139434984
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              C      0.931909214383    6.077069915095    3.611043764247
              N      2.889909129799    6.231300598806    5.328157267897
              H      2.880460915158    5.119618699218    6.882503463665
              H      3.767599701376    7.915985160121    5.548290572153
              H      0.584722653626    7.793395949211    2.556267337615
              H      2.074768858054    4.447097993951   -0.305702454473
              Cu     3.817906220290    4.546790763660    1.879563951005
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$SCF_Energy
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0                                     -1.9670970887820358e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
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$DFT_Energy
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$SCF_Timings
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   &SPLITRIJ [&Type "Double"]       4.7824800000000134e-01
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$VdW_Correction
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              H      2.081223105100    4.447883708919   -0.307670256059
              Cu     3.823606958398    4.545778177720    1.880494283185
$End
$SCF_Energy
   &GeometryIndex 204
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670970992752887e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 204
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670970992752887e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835515338746532e+01
   &eCorr [&Type "Double"]      -3.8565474001779720e+00
   &eXC [&Type "Double"]      -9.2692062738924506e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 204
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7564207999999999e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1985624162800002e+02
$End
$SCF_Timings
   &GeometryIndex 204
   &TOTAL [&Type "Double"]       1.2051035000000001e+01
   &PREP [&Type "Double"]       2.4000200000000000e+00
   &FOCK [&Type "Double"]       9.7339670000000016e+00
   &DENS [&Type "Double"]       1.0439400000000099e-01
   &ETOT [&Type "Double"]       9.9216999999999977e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       3.9706999999999937e-02
   &DIIS [&Type "Double"]       5.0671999999999606e-02
   &SOSCF [&Type "Double"]       3.5744100000000056e-01
   &XC [&Type "Double"]       1.9081210000000004e+00
   &FOCKSTART [&Type "Double"]       2.8075999999998658e-02
   &SOLV [&Type "Double"]       6.8821400000000299e-01
   &SOLV_INIT [&Type "Double"]       9.8409999999999886e-02
   &INT_PREP [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       8.0965999999984994e-02
   &INT_DENS [&Type "Double"]       7.7890000000009785e-02
   &INT_DENSIO [&Type "Double"]       3.4684953590000000e+03
   &INT_FUNC [&Type "Double"]       7.6390000000081670e-03
   &INT_POT [&Type "Double"]       6.6214999999989033e-02
   &INT_POTIO [&Type "Double"]       4.8970000000032599e-03
   &INT_SUM [&Type "Double"]       1.4959999999968332e-03
   &SPLITRIJ [&Type "Double"]       5.2499200000000323e-01
   &COSX [&Type "Double"]       6.3097459999999970e+00
$End
$VdW_Correction
   &GeometryIndex 204
   &vdW [&Type "Double"]      -3.5727957423961940e-02
$End
$Single_Point_Data
   &GeometryIndex 204
   &FinalEnergy [&Type "Double"]      -1.9671328272327125e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 204
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7940596955110782e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.4319235037355351e-05
1                                     -9.6715416405947441e-07
2                                      7.7086587629674494e-06
3                                     -5.4671701610949520e-06
4                                     -1.9735690649648732e-05
5                                      2.4211344400963967e-05
6                                     -3.6432025251987546e-05
7                                     -3.3720589385580789e-05
8                                      1.0850163951853594e-04
9                                      2.1358781306137485e-06
10                                     3.2959166534022677e-05
11                                    -1.5579028214401675e-05
12                                    -4.1898670138964514e-05
13                                     1.9632037937296755e-06
14                                    -1.2015251483926470e-05
15                                     3.3831250203570544e-06
16                                    -7.5646619558972391e-06
17                                     2.9511730902891666e-05
18                                    -7.4922461202109650e-06
19                                     2.4227475458918449e-06
20                                     1.0028887549431444e-05
21                                    -2.1447232402755690e-06
22                                     1.1257156261288743e-05
23                                     1.9076102393170906e-05
24                                     2.8821687335582710e-06
25                                    -3.4993862444842195e-07
26                                     3.9487112356788963e-07
27                                    -5.9532040270892386e-06
28                                     2.0268712671090913e-05
29                                     6.7168174572106816e-06
30                                    -9.4556247631550967e-06
31                                     9.9929005667084543e-06
32                                     1.7929986396314994e-05
33                                     3.7368577369645945e-03
34                                    -4.7596430059748916e-03
35                                    -1.1287225447245967e-02
36                                    -4.2257295083726631e-05
37                                    -1.1657825687768996e-04
38                                    -2.8224230100197208e-04
39                                    -1.4456037806820078e-05
40                                     7.1143109653956183e-06
41                                    -4.0443778940333546e-05
42                                    -3.3219677082576090e-05
43                                    -5.7932561915975352e-06
44                                    -3.4016454106464828e-05
45                                     6.5580231691834425e-05
46                                     1.3541591407507437e-05
47                                     5.9915924932865255e-05
48                                    -2.9841571908137098e-03
49                                     4.5793641816000404e-03
50                                     1.1284828608693310e-02
51                                    -6.4222445828348304e-04
52                                     2.6546838412627309e-04
53                                     1.0269755724999605e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 205
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574451294460    3.447301898538    3.010741012081
              C     -3.446019174180    4.934216771288    2.670158947243
              C     -1.216266899845    4.389356668010    3.985533948643
              C     -1.140086630199    2.310798843228    5.621248408725
              C     -3.272090609455    0.827488998701    5.950937312720
              C     -5.491323331250    1.391956352327    4.650533748023
              H     -7.296572322854    3.888267018412    2.000943617508
              H     -7.150952701206    0.226334587086    4.913922740755
              H     -3.496805178496    6.529690309823    1.389874069715
              H      0.574422439297    1.818736438059    6.624044479255
              H     -3.206314790541   -0.775691255772    7.217938190336
              C      0.933611528825    6.075368994941    3.607296618840
              N      2.886224299845    6.232199471343    5.328878933706
              H      2.871517462471    5.121743624529    6.883991089475
              H      3.760921243094    7.918163430122    5.550724257778
              H      0.585492169252    7.792376335946    2.554074722043
              H      2.083690057729    4.445863945119   -0.307530300695
              Cu     3.826897693532    4.544650166311    1.881676842171
$End
$SCF_Energy
   &GeometryIndex 205
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670971001343942e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 205
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670971001343942e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835351524744482e+01
   &eCorr [&Type "Double"]      -3.8565187969241794e+00
   &eXC [&Type "Double"]      -9.2691870321668659e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 205
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7564489000000004e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1990444948799995e+02
$End
$SCF_Timings
   &GeometryIndex 205
   &TOTAL [&Type "Double"]       9.4955229999999986e+00
   &PREP [&Type "Double"]       1.5002659999999999e+00
   &FOCK [&Type "Double"]       8.0042420000000014e+00
   &DENS [&Type "Double"]       9.1526999999999248e-02
   &ETOT [&Type "Double"]       5.7346999999999149e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.7707999999998307e-02
   &DIIS [&Type "Double"]       5.4225000000000190e-02
   &SOSCF [&Type "Double"]       3.2064400000000104e-01
   &XC [&Type "Double"]       1.9650550000000000e+00
   &FOCKSTART [&Type "Double"]       2.5581000000000964e-02
   &SOLV [&Type "Double"]       7.8095600000000021e-01
   &SOLV_INIT [&Type "Double"]       9.7760999999999987e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.0177900000000895e-01
   &INT_DENS [&Type "Double"]       1.0109699999998023e-01
   &INT_DENSIO [&Type "Double"]       2.2050921429999999e+03
   &INT_FUNC [&Type "Double"]       8.6709999999912135e-03
   &INT_POT [&Type "Double"]       9.8701999999989631e-02
   &INT_POTIO [&Type "Double"]       6.0460000000057690e-03
   &INT_SUM [&Type "Double"]       9.3344999999999789e-02
   &SPLITRIJ [&Type "Double"]       4.9514899999999962e-01
   &COSX [&Type "Double"]       4.9957940000000001e+00
$End
$VdW_Correction
   &GeometryIndex 205
   &vdW [&Type "Double"]      -3.5725395449810349e-02
$End
$Single_Point_Data
   &GeometryIndex 205
   &FinalEnergy [&Type "Double"]      -1.9671328255298440e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 205
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7848393260296413e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.1751547535809122e-05
1                                      4.5497394759955686e-06
2                                      3.9589357345039386e-06
3                                      4.7880773240542053e-07
4                                     -2.8389805148597156e-05
5                                      3.1172743158498707e-05
6                                     -1.0584675593932046e-04
7                                     -3.3310320716734635e-05
8                                      1.3726287711809699e-04
9                                      1.2678495378174045e-05
10                                     5.3196058422688057e-05
11                                    -2.8674479086849636e-05
12                                    -5.4900426222811364e-05
13                                    -1.7556204948147489e-06
14                                    -9.3411959672123782e-06
15                                     4.5593833705418634e-06
16                                    -1.3611259387622996e-05
17                                     3.5183416466954230e-05
18                                    -6.5120345207488029e-06
19                                     3.2150176975854038e-06
20                                     1.1147103293108692e-05
21                                    -4.2705974650667443e-06
22                                     1.0070474781867348e-05
23                                     1.9493695823512034e-05
24                                     2.3343397208905195e-06
25                                     1.8199555489513972e-06
26                                    -3.1519103430955946e-06
27                                    -2.7562394602913162e-06
28                                     1.3618566290039781e-05
29                                     8.5492313930112538e-06
30                                    -7.3510287896407793e-06
31                                     1.0374763555464982e-05
32                                     1.6768538077451125e-05
33                                     3.7671803853020925e-03
34                                    -4.7333840837020793e-03
35                                    -1.1290808627513936e-02
36                                    -3.7847283165314308e-05
37                                    -9.8043292831006320e-05
38                                    -2.4745216143613660e-04
39                                    -3.0643883143076638e-05
40                                     6.1491935651762148e-06
41                                    -3.3589602742022302e-05
42                                    -4.2595051078165848e-05
43                                     3.5437861825466928e-06
44                                    -2.5817158734798716e-05
45                                     1.7169297081788299e-05
46                                     3.3426319498229822e-05
47                                     9.7843074156212981e-05
48                                    -3.0921311214471372e-03
49                                     4.5650337234944861e-03
50                                     1.1122190998282334e-02
51                                    -4.3129786871754384e-04
52                                     2.0349642000709148e-04
53                                     1.5526446825396382e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 206
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.575089050983    3.448663208249    3.012204143732
              C     -3.446339828185    4.934919534619    2.670455977120
              C     -1.215963941439    4.388797417107    3.984175249511
              C     -1.139040358669    2.309376796926    5.618787623223
              C     -3.271238169652    0.826666141744    5.949466958050
              C     -5.491394370347    1.392674317637    4.651160427985
              H     -7.297843955863    3.890694238368    2.003963754062
              H     -7.151301306184    0.227644609246    4.915473541789
              H     -3.497599344118    6.530976068980    1.390925873401
              H      0.576311949511    1.816029067792    6.619564294736
              H     -3.204906340792   -0.777268719986    7.215479826439
              C      0.933671251156    6.074999564129    3.606487059169
              N      2.884518581253    6.234348298150    5.330139635913
              H      2.868105766280    5.125552721889    6.886449142870
              H      3.758679257975    7.920689369201    5.551247875567
              H      0.584989275368    7.790619029324    2.551092807715
              H      2.085489586250    4.441235594576   -0.306052643608
              Cu     3.830844959998    4.542205340064    1.883967090650
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 206
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1367886248464387e-01
1                                     -1.9354799204282802e-01
2                                      2.2245725610052780e-01
3                                     -2.0957926898776780e-01
4                                     -1.3636088244883648e-01
5                                     -1.1222090310220345e-01
6                                      1.5303886905204434e-01
7                                      1.5557556491866786e-01
8                                      1.5303196801282959e-01
9                                      1.4452110495887016e-01
10                                     1.5239386493325946e-01
11                                     3.0004545160226215e-02
12                                    -3.1985970810113429e-01
13                                     3.0371899684765724e-01
14                                     3.1071095646159952e-01
15                                     1.8081530909556931e-01
16                                    -1.8139796799432273e-01
17                                     4.6037714962049847e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 206
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1862851069259062e-01
1                                     -7.1377158814704522e-02
2                                     -1.4240695653634639e-01
3                                     -8.1264479654329591e-02
4                                     -1.1873186517865619e-01
5                                     -1.0329558789138105e-01
6                                      1.5610027376946234e-01
7                                      1.5586142114283397e-01
8                                      1.6163765613772019e-01
9                                      1.5804961575075116e-01
10                                     1.5583336699137684e-01
11                                    -1.7394697513695867e-01
12                                     1.0810048141470396e-01
13                                     2.0753150937483578e-01
14                                     2.1666780707595656e-01
15                                     1.8221803011453797e-01
16                                    -1.0139447870044327e-01
17                                     4.0904585083325884e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 206
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4326089803186992e+00
1                                      1.3762629878166299e+00
2                                      9.7052878311901014e-01
3                                      1.3208667365836813e+00
4                                      9.6795537180503588e-01
5                                      1.2765331465685446e+00
6                                      1.0136098986583455e+00
7                                      1.4534415786245822e+00
8                                      9.6639364804540573e-01
9                                      1.3727794712343186e+00
10                                     9.6721825466118316e-01
11                                     9.6334647286339203e-01
12                                     1.1111659402255902e+00
13                                     9.6432237817418009e-01
14                                     1.4071067313317581e-01
15                                     6.2900969185655120e-01
16                                     8.8586352349717012e-01
17                                     8.8608041699884166e-01
18                                     2.9327211797943969e-01
19                                     8.0151099967342443e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136788624846394e+00
1                                      6.1935479920428271e+00
2                                      5.7775427438994695e+00
3                                      6.2095792689877625e+00
4                                      6.1363608824488329e+00
5                                      6.1122209031022035e+00
6                                      8.4696113094795589e-01
7                                      8.4442443508133225e-01
8                                      8.4696803198717041e-01
9                                      8.5547889504113039e-01
10                                     8.4760613506673987e-01
11                                     5.9699954548397711e+00
12                                     7.3198597081011334e+00
13                                     6.9628100315234298e-01
14                                     6.8928904353840070e-01
15                                     8.1918469090443102e-01
16                                     1.1813979679943225e+00
17                                     2.8539622850379516e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1367886248463943e-01
1                                     -1.9354799204282713e-01
2                                      2.2245725610053046e-01
3                                     -2.0957926898776247e-01
4                                     -1.3636088244883293e-01
5                                     -1.1222090310220345e-01
6                                      1.5303886905204411e-01
7                                      1.5557556491866775e-01
8                                      1.5303196801282959e-01
9                                      1.4452110495886961e-01
10                                     1.5239386493326013e-01
11                                     3.0004545160228879e-02
12                                    -3.1985970810113340e-01
13                                     3.0371899684765702e-01
14                                     3.1071095646159930e-01
15                                     1.8081530909556898e-01
16                                    -1.8139796799432251e-01
17                                     4.6037714962048426e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8754362091603065e+00
1                                      3.9695898188463321e+00
2                                      3.4991552692299166e+00
3                                      3.9420676212122645e+00
4                                      3.9158705541995076e+00
5                                      3.8867572326568496e+00
6                                      9.6359380725287203e-01
7                                      9.6180816908611422e-01
8                                      9.6747137735844446e-01
9                                      9.7434390770293400e-01
10                                     9.6489217529979387e-01
11                                     3.9339700796025054e+00
12                                     3.2925386221794390e+00
13                                     9.1957563815396859e-01
14                                     9.1222574344022778e-01
15                                     9.9253079270044120e-01
16                                     1.0006838719943965e+00
17                                     1.8273828074108422e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8754362091601537e+00
1                                      3.9695898188462602e+00
2                                      3.4991552692300392e+00
3                                      3.9420676212122805e+00
4                                      3.9158705541996266e+00
5                                      3.8867572326569775e+00
6                                      9.6359380725287591e-01
7                                      9.6180816908613775e-01
8                                      9.6747137735843491e-01
9                                      9.7434390770289259e-01
10                                     9.6489217529977234e-01
11                                     3.9339700796024548e+00
12                                     3.2925386221793786e+00
13                                     9.1957563815395327e-01
14                                     9.1222574344021368e-01
15                                     9.9253079270045941e-01
16                                     1.0006838719943949e+00
17                                     1.8273828074108422e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 206
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670971049697002e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 206
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670971049697002e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835060317187242e+01
   &eCorr [&Type "Double"]      -3.8564728679229883e+00
   &eXC [&Type "Double"]      -9.2691533185110231e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 206
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7561640000000005e-02
   &NPoints [&Type "Integer"] 1644
   &SurfaceArea [&Type "Double"]       6.1996571840000001e+02
$End
$SCF_Timings
   &GeometryIndex 206
   &TOTAL [&Type "Double"]       1.6542193000000001e+01
   &PREP [&Type "Double"]       2.2288950000000001e+00
   &FOCK [&Type "Double"]       1.4831101000000002e+01
   &DENS [&Type "Double"]       2.2338500000000039e-01
   &ETOT [&Type "Double"]       1.1993499999999857e-01
   &POP [&Type "Double"]       5.4871199999999831e-01
   &TRAFO [&Type "Double"]       4.2500000000000426e-02
   &DIIS [&Type "Double"]       5.1771000000000011e-02
   &SOSCF [&Type "Double"]       3.5845999999999734e-01
   &XC [&Type "Double"]       4.2267260000000046e+00
   &FOCKSTART [&Type "Double"]       2.9338000000000974e-02
   &SOLV [&Type "Double"]       9.5249400000000151e-01
   &SOLV_INIT [&Type "Double"]       1.0143799999999992e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       8.4403000000005779e-02
   &INT_DENS [&Type "Double"]       8.7493999999995076e-02
   &INT_DENSIO [&Type "Double"]       4.0156972159999996e+03
   &INT_FUNC [&Type "Double"]       7.7469999999775219e-03
   &INT_POT [&Type "Double"]       8.2773000000001762e-02
   &INT_POTIO [&Type "Double"]       5.0480000000123759e-03
   &INT_SUM [&Type "Double"]       1.8388400000000127e-01
   &SPLITRIJ [&Type "Double"]       5.2408199999999949e-01
   &COSX [&Type "Double"]       8.2745920000000019e+00
$End
$VdW_Correction
   &GeometryIndex 206
   &vdW [&Type "Double"]      -3.5723334602212727e-02
$End
$Single_Point_Data
   &GeometryIndex 206
   &FinalEnergy [&Type "Double"]      -1.9671328283043024e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 206
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7522117643647226e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8550912964660036e+01
1                                      2.3272185004282697e+00
2                                     -5.7808599437110182e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6532369817606455e+01
1                                     -1.1157489863228749e+00
2                                      7.2065158544355672e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.0185431470535811e+00
1                                      1.2114695141053948e+00
2                                      1.4256559107245490e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 207
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.573325650932    3.447601270743    3.009519834758
              C     -3.444142701130    4.933111887716    2.667230364305
              C     -1.214234997847    4.387443027304    3.981933475981
              C     -1.138237618003    2.309242944192    5.618142559231
              C     -3.270865216569    0.827270175251    5.949359283265
              C     -5.490541717377    1.392815247511    4.650031107508
              H     -7.295711694530    3.889281109803    2.000495212540
              H     -7.150788484137    0.228366992104    4.914772963920
              H     -3.494697301758    6.528232517071    1.386504594368
              H      0.576728050726    1.816258147327    6.619760851765
              H     -3.205244515402   -0.775727308032    7.216596992576
              C      0.935868374441    6.072906161809    3.603610611441
              N      2.887909595734    6.233471571619    5.329682848781
              H      2.871952508343    5.126094036195    6.887007447642
              H      3.762735154124    7.919629736017    5.549557437407
              H      0.588080451329    7.787906733316    2.546914925845
              H      2.059570020602    4.454557238630   -0.281154318833
              Cu     3.826839703947    4.540361109437    1.885022445824
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 207
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1363298524137555e-01
1                                     -1.9367521069333460e-01
2                                      2.2523275125035980e-01
3                                     -2.1028377331786974e-01
4                                     -1.3625063677972271e-01
5                                     -1.1262920904518303e-01
6                                      1.5288968404631298e-01
7                                      1.5538282107362000e-01
8                                      1.5284250362470431e-01
9                                      1.4438069346259175e-01
10                                     1.5223534558041951e-01
11                                     2.5448450344700113e-02
12                                    -3.2177820181083483e-01
13                                     3.0358868713624942e-01
14                                     3.1046702512866009e-01
15                                     1.8095087845211022e-01
16                                    -1.7985341356472451e-01
17                                     4.6468459035324372e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 207
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1878885299770214e-01
1                                     -7.1732326123014722e-02
2                                     -1.4266267632600016e-01
3                                     -8.1610778699274356e-02
4                                     -1.1892221703996775e-01
5                                     -1.0371231855303087e-01
6                                      1.5603188298056070e-01
7                                      1.5577034872358719e-01
8                                      1.6156222969669587e-01
9                                      1.5799640091807188e-01
10                                     1.5576228907652767e-01
11                                    -1.7520248280719564e-01
12                                     1.0636644241430027e-01
13                                     2.0729379978316209e-01
14                                     2.1638614285645630e-01
15                                     1.8211309023740441e-01
16                                    -9.8284957844108067e-02
17                                     4.1163398370345305e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 207
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4326241006544442e+00
1                                      1.3762050784515345e+00
2                                      9.7059258677435412e-01
3                                      1.3210890338491512e+00
4                                      9.6810177128078567e-01
5                                      1.2769737567138286e+00
6                                      1.0101336212514633e+00
7                                      1.4529666254567759e+00
8                                      9.6651991855836039e-01
9                                      1.3731643878193933e+00
10                                     9.6729897086986838e-01
11                                     9.6342555312583666e-01
12                                     1.1090848254753345e+00
13                                     9.6511058465746080e-01
14                                     1.4499355993607999e-01
15                                     6.3273072835215916e-01
16                                     8.8603204178380968e-01
17                                     8.8628190100096027e-01
18                                     2.9246914814942609e-01
19                                     7.9898917397729252e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136329852413747e+00
1                                      6.1936752106933364e+00
2                                      5.7747672487496402e+00
3                                      6.2102837733178688e+00
4                                      6.1362506367797200e+00
5                                      6.1126292090451804e+00
6                                      8.4711031595368735e-01
7                                      8.4461717892638022e-01
8                                      8.4715749637529580e-01
9                                      8.5561930653740847e-01
10                                     8.4776465441958104e-01
11                                     5.9745515496553026e+00
12                                     7.3217782018108393e+00
13                                     6.9641131286375058e-01
14                                     6.8953297487133969e-01
15                                     8.1904912154788934e-01
16                                     1.1798534135647247e+00
17                                     2.8535315409646763e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1363298524137466e-01
1                                     -1.9367521069333637e-01
2                                      2.2523275125035980e-01
3                                     -2.1028377331786885e-01
4                                     -1.3625063677972005e-01
5                                     -1.1262920904518037e-01
6                                      1.5288968404631265e-01
7                                      1.5538282107361978e-01
8                                      1.5284250362470420e-01
9                                      1.4438069346259153e-01
10                                     1.5223534558041896e-01
11                                     2.5448450344697449e-02
12                                    -3.2177820181083927e-01
13                                     3.0358868713624942e-01
14                                     3.1046702512866031e-01
15                                     1.8095087845211066e-01
16                                    -1.7985341356472473e-01
17                                     4.6468459035323662e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8752854052558874e+00
1                                      3.9694408186114245e+00
2                                      3.4918642723666657e+00
3                                      3.9425717680040044e+00
4                                      3.9156111245290885e+00
5                                      3.8867853109920514e+00
6                                      9.6361082304915480e-01
7                                      9.6185151433475358e-01
8                                      9.6747223623218537e-01
9                                      9.7439378952144473e-01
10                                     9.6491583663389480e-01
11                                     3.9370140047170494e+00
12                                     3.2900266399395779e+00
13                                     9.1967156987471455e-01
14                                     9.1238197658960896e-01
15                                     9.9293644244448043e-01
16                                     1.0013671301293383e+00
17                                     1.8258010588422522e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8752854052559771e+00
1                                      3.9694408186114956e+00
2                                      3.4918642723668203e+00
3                                      3.9425717680041394e+00
4                                      3.9156111245289242e+00
5                                      3.8867853109917743e+00
6                                      9.6361082304915091e-01
7                                      9.6185151433471094e-01
8                                      9.6747223623218803e-01
9                                      9.7439378952146782e-01
10                                     9.6491583663388170e-01
11                                     3.9370140047172049e+00
12                                     3.2900266399395424e+00
13                                     9.1967156987471688e-01
14                                     9.1238197658961084e-01
15                                     9.9293644244452661e-01
16                                     1.0013671301293527e+00
17                                     1.8258010588422309e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
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0                                     -1.9670964892192505e+03
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$DFT_Energy
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -3.445342508070    4.933521537627    2.668045418278
              C     -1.213758111020    4.385878589725    3.978540918555
              C     -1.136664636209    2.307337410221    5.613787508552
              C     -3.269950537948    0.826652227007    5.948334123832
              C     -5.491348428804    1.394074025293    4.653139269678
              H     -7.298909569272    3.892878065094    2.007513321232
              H     -7.152050584132    0.230856758898    4.920363761346
              H     -3.496999364242    6.529137355436    1.387951838659
              H      0.579760210105    1.813036644923    6.612350031904
              H     -3.203297756825   -0.776690033236    7.215119062997
              C      0.938288399044    6.070467853686    3.598115737752
              N      2.882677130334    6.234051291208    5.330082603777
              H      2.859346529943    5.128105187749    6.888093985585
              H      3.753449048652    7.921781064218    5.552506416258
              H      0.589939697449    7.786642908953    2.543937544888
              H      2.073177889512    4.454115604159   -0.284227349360
              Cu     3.838720324492    4.537550322650    1.887872764374
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 210
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1365517415650395e-01
1                                     -1.9342554699008829e-01
2                                      2.2142170937294381e-01
3                                     -2.0996533570019515e-01
4                                     -1.3667588987952239e-01
5                                     -1.1270867717317135e-01
6                                      1.5288924320037955e-01
7                                      1.5538167286476501e-01
8                                      1.5285471316136934e-01
9                                      1.4453095628391432e-01
10                                     1.5224340085749288e-01
11                                     3.0838657283550397e-02
12                                    -3.2253796516572031e-01
13                                     3.0333985314329204e-01
14                                     3.1027291430061066e-01
15                                     1.8090978360932020e-01
16                                    -1.7991065043857946e-01
17                                     4.6419633542589622e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 210
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1882347082120059e-01
1                                     -7.1930038220102688e-02
2                                     -1.4253237951434006e-01
3                                     -8.1784949387786021e-02
4                                     -1.1896488232374125e-01
5                                     -1.0388111269763822e-01
6                                      1.5603160640943037e-01
7                                      1.5577685585788836e-01
8                                      1.6154249501835793e-01
9                                      1.5800713568549152e-01
10                                     1.5576350087067592e-01
11                                    -1.7518576443736933e-01
12                                     1.0668141214886528e-01
13                                     2.0719329556678923e-01
14                                     2.1631289820525557e-01
15                                     1.8191622894413051e-01
16                                    -9.7932038777044372e-02
17                                     4.1180920747211047e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 210
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4323791756661408e+00
1                                      1.3763594903270067e+00
2                                      9.7058453065084282e-01
3                                      1.3216804369574033e+00
4                                      9.6809098206734756e-01
5                                      1.2773831294225040e+00
6                                      1.0109793706567065e+00
7                                      1.4528005846735736e+00
8                                      9.6645310460110589e-01
9                                      1.3732950527854633e+00
10                                     9.6727843832238936e-01
11                                     9.6344377471278009e-01
12                                     1.1087872773996248e+00
13                                     9.6548379793870598e-01
14                                     1.4380029820657764e-01
15                                     6.2892196862250038e-01
16                                     8.8619408113677123e-01
17                                     8.8639106076849050e-01
18                                     2.9280887770078545e-01
19                                     7.9845891494922139e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136551741565066e+00
1                                      6.1934255469900865e+00
2                                      5.7785782906270571e+00
3                                      6.2099653357001934e+00
4                                      6.1366758898795224e+00
5                                      6.1127086771731749e+00
6                                      8.4711075679962056e-01
7                                      8.4461832713523477e-01
8                                      8.4714528683863088e-01
9                                      8.5546904371608612e-01
10                                     8.4775659914250734e-01
11                                     5.9691613427164496e+00
12                                     7.3225379651657185e+00
13                                     6.9666014685670841e-01
14                                     6.8972708569938890e-01
15                                     8.1909021639067991e-01
16                                     1.1799106504385799e+00
17                                     2.8535803664574090e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1365517415650661e-01
1                                     -1.9342554699008652e-01
2                                      2.2142170937294292e-01
3                                     -2.0996533570019338e-01
4                                     -1.3667588987952239e-01
5                                     -1.1270867717317490e-01
6                                      1.5288924320037944e-01
7                                      1.5538167286476523e-01
8                                      1.5285471316136912e-01
9                                      1.4453095628391388e-01
10                                     1.5224340085749266e-01
11                                     3.0838657283550397e-02
12                                    -3.2253796516571853e-01
13                                     3.0333985314329159e-01
14                                     3.1027291430061110e-01
15                                     1.8090978360932009e-01
16                                    -1.7991065043857990e-01
17                                     4.6419633542591043e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8752229454964207e+00
1                                      3.9685919699458294e+00
2                                      3.4981684381219278e+00
3                                      3.9417495429035840e+00
4                                      3.9157828006402005e+00
5                                      3.8867946896485073e+00
6                                      9.6360625011665779e-01
7                                      9.6186061057354522e-01
8                                      9.6743452249071016e-01
9                                      9.7434992380000585e-01
10                                     9.6493174316315289e-01
11                                     3.9319325727688490e+00
12                                     3.2909153281434573e+00
13                                     9.1988664624817518e-01
14                                     9.1255280695098406e-01
15                                     9.9241699454583943e-01
16                                     1.0012368107877323e+00
17                                     1.8228687081452790e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8752229454964393e+00
1                                      3.9685919699456926e+00
2                                      3.4981684381221587e+00
3                                      3.9417495429036995e+00
4                                      3.9157828006401303e+00
5                                      3.8867946896486281e+00
6                                      9.6360625011666201e-01
7                                      9.6186061057358474e-01
8                                      9.6743452249064255e-01
9                                      9.7434992380004926e-01
10                                     9.6493174316312347e-01
11                                     3.9319325727689538e+00
12                                     3.2909153281435586e+00
13                                     9.1988664624818972e-01
14                                     9.1255280695099861e-01
15                                     9.9241699454584931e-01
16                                     1.0012368107877465e+00
17                                     1.8228687081452435e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 210
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670966253332836e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 210
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670966253332836e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835842035349913e+01
   &eCorr [&Type "Double"]      -3.8565775154920985e+00
   &eXC [&Type "Double"]      -9.2692419550842004e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 210
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7544240000000004e-02
   &NPoints [&Type "Integer"] 1643
   &SurfaceArea [&Type "Double"]       6.1948386479500004e+02
$End
$SCF_Timings
   &GeometryIndex 210
   &TOTAL [&Type "Double"]       1.2167325999999999e+01
   &PREP [&Type "Double"]       1.9970850000000000e+00
   &FOCK [&Type "Double"]       8.7965239999999980e+00
   &DENS [&Type "Double"]       8.6371999999999005e-02
   &ETOT [&Type "Double"]       5.9971000000001329e-02
   &POP [&Type "Double"]       2.7894189999999988e+00
   &TRAFO [&Type "Double"]       4.3037999999999244e-02
   &DIIS [&Type "Double"]       5.3155999999999981e-02
   &SOSCF [&Type "Double"]       2.8222799999999992e-01
   &XC [&Type "Double"]       1.9484209999999997e+00
   &FOCKSTART [&Type "Double"]       2.6177000000001893e-02
   &SOLV [&Type "Double"]       6.5445999999999982e-01
   &SOLV_INIT [&Type "Double"]       1.1301800000000006e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.9764999999997208e-02
   &INT_DENS [&Type "Double"]       8.4561000000010100e-02
   &INT_DENSIO [&Type "Double"]       2.2136836969999995e+03
   &INT_FUNC [&Type "Double"]       7.7909999999796753e-03
   &INT_POT [&Type "Double"]       8.6759000000006026e-02
   &INT_POTIO [&Type "Double"]       3.3070000000017252e-03
   &INT_SUM [&Type "Double"]       8.8316000000000727e-02
   &SPLITRIJ [&Type "Double"]       4.4391200000000142e-01
   &COSX [&Type "Double"]       5.3079389999999993e+00
$End
$VdW_Correction
   &GeometryIndex 210
   &vdW [&Type "Double"]      -3.5736017710532232e-02
$End
$Single_Point_Data
   &GeometryIndex 210
   &FinalEnergy [&Type "Double"]      -1.9671323613509942e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 210
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7508754583556785e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8606821016450656e+01
1                                      2.2989102860541935e+00
2                                     -5.8041237901972389e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6568704307790327e+01
1                                     -1.0922172436055355e+00
2                                      7.2031548729717256e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.0381167086603291e+00
1                                      1.2066930424486579e+00
2                                      1.3990310827744867e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 211
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.573411922617    3.448373653003    3.010804175618
              C     -3.443178938073    4.931721488995    2.664836486867
              C     -1.212051078002    4.384522605790    3.976295526593
              C     -1.135869863277    2.307194524935    5.613127530867
              C     -3.269583728805    0.827249651246    5.948221810423
              C     -5.490513706256    1.394217804862    4.652026245888
              H     -7.296817787453    3.891481824834    2.004087351904
              H     -7.151554110253    0.231583720347    4.919687213031
              H     -3.494141407878    6.526406768004    1.383554984528
              H      0.580177494867    1.813249349646    6.612514938460
              H     -3.203631474096   -0.775160685956    7.216223123087
              C      0.940461806408    6.068370373459    3.595225127171
              N      2.886059972823    6.233173265886    5.329591544161
              H      2.863200507334    5.128642099886    6.888614366866
              H      3.757494735209    7.920724205742    5.550777341883
              H      0.592994570120    7.783931078134    2.539755510842
              H      2.047527731931    4.467434425095   -0.259219394639
              Cu     3.834731159577    4.535706444102    1.888864754774
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 211
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1363026348409377e-01
1                                     -1.9359960564756840e-01
2                                      2.2420149334305428e-01
3                                     -2.1077500438710839e-01
4                                     -1.3655957856562395e-01
5                                     -1.1317304807734097e-01
6                                      1.5273941417807890e-01
7                                      1.5518024743059133e-01
8                                      1.5265416819957389e-01
9                                      1.4437413800877552e-01
10                                     1.5209680236070988e-01
11                                     2.6202446224819376e-02
12                                    -3.2436548724453118e-01
13                                     3.0314916960843397e-01
14                                     3.0996763438155139e-01
15                                     1.8106903527293772e-01
16                                    -1.7825343595014065e-01
17                                     4.6872187434836832e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 211
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1903049324924098e-01
1                                     -7.2298805441271874e-02
2                                     -1.4277642984167205e-01
3                                     -8.2142601818081751e-02
4                                     -1.1920316945287457e-01
5                                     -1.0434706889802658e-01
6                                      1.5596396476435959e-01
7                                      1.5568373944659097e-01
8                                      1.6146226729777202e-01
9                                      1.5795075917788359e-01
10                                     1.5569331687718491e-01
11                                    -1.7649879079188846e-01
12                                     1.0500328669262071e-01
13                                     2.0691965075735241e-01
14                                     2.1599282481333548e-01
15                                     1.8178845835925039e-01
16                                    -9.4653678398015861e-02
17                                     4.1449276970524096e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 211
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4324883520996941e+00
1                                      1.3762884366932771e+00
2                                      9.7065398210279419e-01
3                                      1.3220572994611199e+00
4                                      9.6820077794707615e-01
5                                      1.2779472740820470e+00
6                                      1.0075180506703461e+00
7                                      1.4523294290289903e+00
8                                      9.6658335914321925e-01
9                                      1.3736853045227602e+00
10                                     9.6734223090759652e-01
11                                     9.6353498512483071e-01
12                                     1.1065561839134308e+00
13                                     9.6628569625235683e-01
14                                     1.4839206521007753e-01
15                                     6.3266827699347816e-01
16                                     8.8640740821355513e-01
17                                     8.8663757999849635e-01
18                                     2.9200886583280494e-01
19                                     7.9569093930804602e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136302634840911e+00
1                                      6.1935996056475684e+00
2                                      5.7757985066569510e+00
3                                      6.2107750043871093e+00
4                                      6.1365595785656275e+00
5                                      6.1131730480773374e+00
6                                      8.4726058582192221e-01
7                                      8.4481975256940856e-01
8                                      8.4734583180042555e-01
9                                      8.5562586199122448e-01
10                                     8.4790319763928990e-01
11                                     5.9737975537751780e+00
12                                     7.3243654872445250e+00
13                                     6.9685083039156626e-01
14                                     6.9003236561844861e-01
15                                     8.1893096472706262e-01
16                                     1.1782534359501411e+00
17                                     2.8531278125651646e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1363026348409111e-01
1                                     -1.9359960564756840e-01
2                                      2.2420149334304895e-01
3                                     -2.1077500438710928e-01
4                                     -1.3655957856562750e-01
5                                     -1.1317304807733741e-01
6                                      1.5273941417807779e-01
7                                      1.5518024743059144e-01
8                                      1.5265416819957445e-01
9                                      1.4437413800877552e-01
10                                     1.5209680236071010e-01
11                                     2.6202446224822040e-02
12                                    -3.2436548724452496e-01
13                                     3.0314916960843374e-01
14                                     3.0996763438155139e-01
15                                     1.8106903527293738e-01
16                                    -1.7825343595014109e-01
17                                     4.6872187434835411e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8751430327603948e+00
1                                      3.9686663115303258e+00
2                                      3.4911001615510813e+00
3                                      3.9423339017754948e+00
4                                      3.9154985303321723e+00
5                                      3.8868178656397721e+00
6                                      9.6362714725588727e-01
7                                      9.6191048893300968e-01
8                                      9.6746394108163936e-01
9                                      9.7441709034029733e-01
10                                     9.6495438296326197e-01
11                                     3.9351157345572165e+00
12                                     3.2883624765606481e+00
13                                     9.2002084070128498e-01
14                                     9.1274230173878879e-01
15                                     9.9278803415795380e-01
16                                     1.0019231990097501e+00
17                                     1.8210280234282479e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8751430327601000e+00
1                                      3.9686663115299723e+00
2                                      3.4911001615510759e+00
3                                      3.9423339017752639e+00
4                                      3.9154985303320311e+00
5                                      3.8868178656398138e+00
6                                      9.6362714725582721e-01
7                                      9.6191048893306275e-01
8                                      9.6746394108155875e-01
9                                      9.7441709034023238e-01
10                                     9.6495438296325353e-01
11                                     3.9351157345574013e+00
12                                     3.2883624765606818e+00
13                                     9.2002084070128309e-01
14                                     9.1274230173878812e-01
15                                     9.9278803415799166e-01
16                                     1.0019231990097455e+00
17                                     1.8210280234282195e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 211
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670961260134102e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 211
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670961260134102e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8836675707907716e+01
   &eCorr [&Type "Double"]      -3.8567334296333531e+00
   &eXC [&Type "Double"]      -9.2693409137541067e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 211
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7506651000000000e-02
   &NPoints [&Type "Integer"] 1642
   &SurfaceArea [&Type "Double"]       6.1884013945699996e+02
$End
$SCF_Timings
   &GeometryIndex 211
   &TOTAL [&Type "Double"]       1.1795635999999998e+01
   &PREP [&Type "Double"]       3.5017209999999999e+00
   &FOCK [&Type "Double"]       9.5882439999999995e+00
   &DENS [&Type "Double"]       1.1351899999999837e-01
   &ETOT [&Type "Double"]       1.3293299999999775e-01
   &POP [&Type "Double"]       5.8333900000000050e-01
   &TRAFO [&Type "Double"]       6.3367500000000021e-01
   &DIIS [&Type "Double"]       5.5423000000000222e-02
   &SOSCF [&Type "Double"]       3.2552699999999923e-01
   &XC [&Type "Double"]       3.1808780000000016e+00
   &FOCKSTART [&Type "Double"]       2.8794999999997906e-02
   &SOLV [&Type "Double"]       6.8131200000000014e-01
   &SOLV_INIT [&Type "Double"]       1.0284799999999983e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.6089000000001192e-02
   &INT_DENS [&Type "Double"]       8.3539999999993952e-02
   &INT_DENSIO [&Type "Double"]       3.5965336720000000e+03
   &INT_FUNC [&Type "Double"]       7.6759999999946871e-03
   &INT_POT [&Type "Double"]       8.8744999999998520e-02
   &INT_POTIO [&Type "Double"]       4.6090000000100773e-03
   &INT_SUM [&Type "Double"]       8.0774999999999153e-02
   &SPLITRIJ [&Type "Double"]       4.9704400000000071e-01
   &COSX [&Type "Double"]       4.9724189999999986e+00
$End
$VdW_Correction
   &GeometryIndex 211
   &vdW [&Type "Double"]      -3.5758839092804237e-02
$End
$Single_Point_Data
   &GeometryIndex 211
   &FinalEnergy [&Type "Double"]      -1.9671318848525029e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 211
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8698133556298589e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.5560326328321372e-06
1                                      1.5410023879357564e-05
2                                      1.7337426042517631e-05
3                                     -3.4107508890040368e-05
4                                     -7.9708550699174389e-06
5                                     -6.3433129809921656e-05
6                                      2.2843174757799926e-04
7                                      1.9975399467816496e-05
8                                     -1.3713703367787501e-04
9                                     -3.6584334725379346e-05
10                                    -7.2112536642667739e-05
11                                     3.7530475617975588e-05
12                                     4.8890190851997456e-05
13                                     2.7195812471859199e-05
14                                     2.5036250399211981e-05
15                                    -5.1069015942528163e-06
16                                     3.6855658856124252e-05
17                                    -4.5909958331237415e-06
18                                    -3.0053634952411658e-06
19                                     5.5100269988663382e-06
20                                     1.2354943645498205e-05
21                                    -1.7996581481004455e-06
22                                     1.2657290210122600e-05
23                                     1.7820645804090166e-05
24                                     4.2631826047436730e-06
25                                    -5.3081449051937306e-06
26                                     6.3304164707036017e-07
27                                    -1.3767666981250130e-06
28                                    -3.0615964196953728e-06
29                                     4.2792961780141253e-06
30                                    -5.0014896681085851e-06
31                                     1.3973097959170692e-05
32                                     1.6874281526447067e-05
33                                     3.3463298146616119e-03
34                                    -5.0336525980300521e-03
35                                    -1.1607156275049310e-02
36                                     2.2847559982168978e-04
37                                    -1.5993885578645135e-04
38                                    -1.6721648828934730e-04
39                                     9.4458322598781329e-05
40                                    -4.8611549300931075e-06
41                                     1.8602416919028431e-05
42                                     7.9446046740887038e-05
43                                    -1.0837774709222261e-05
44                                    -2.9432531306301416e-05
45                                     1.5087696192589306e-04
46                                    -5.7112574501891810e-05
47                                    -1.8983591130501486e-04
48                                    -2.6933997610658774e-03
49                                     4.7197355855859643e-03
50                                     1.2097275493005575e-02
51                                    -1.3972340426812203e-03
52                                     5.0354308904073210e-04
53                                    -4.8942014299662210e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 212
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.573717093889    3.448539818096    3.011437685799
              C     -3.443446119997    4.931805324490    2.665074318354
              C     -1.211960615972    4.384196790235    3.975619338456
              C     -1.135683028755    2.307119628197    5.612614161490
              C     -3.269515187524    0.827351161179    5.948366408873
              C     -5.490686257105    1.394394191516    4.652691561283
              H     -7.297300541845    3.891798785976    2.005082167212
              H     -7.151809648151    0.231979373379    4.920851274060
              H     -3.494575008738    6.526424604899    1.383698694221
              H      0.580569517311    1.813093289360    6.611602871931
              H     -3.203388608149   -0.774960683157    7.216486989420
              C      0.941187349769    6.067678819802    3.593841304180
              N      2.885154720059    6.232752858690    5.329464450727
              H      2.860523650646    5.128187164605    6.888363541977
              H      3.755389906555    7.920713105946    5.551730634096
              H      0.593225909335    7.783991414486    2.539887318641
              H      2.050436883260    4.468289749528   -0.260617558706
              Cu     3.837488134750    4.535467200786    1.888793476307
$End
$SCF_Energy
   &GeometryIndex 212
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670961163475865e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 212
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670961163475865e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8836688369808911e+01
   &eCorr [&Type "Double"]      -3.8567216554265551e+00
   &eXC [&Type "Double"]      -9.2693410025235465e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 212
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7510162999999997e-02
   &NPoints [&Type "Integer"] 1643
   &SurfaceArea [&Type "Double"]       6.1887903101799998e+02
$End
$SCF_Timings
   &GeometryIndex 212
   &TOTAL [&Type "Double"]       6.9065200000000004e+00
   &PREP [&Type "Double"]       1.4021830000000000e+00
   &FOCK [&Type "Double"]       5.6294360000000010e+00
   &DENS [&Type "Double"]       5.3455999999999726e-02
   &ETOT [&Type "Double"]       1.3250399999999951e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       3.9125999999999550e-02
   &DIIS [&Type "Double"]       5.6197999999999748e-02
   &SOSCF [&Type "Double"]       1.7129700000000048e-01
   &XC [&Type "Double"]       1.1905450000000002e+00
   &FOCKSTART [&Type "Double"]       2.2939999999999738e-02
   &SOLV [&Type "Double"]       4.7895599999999927e-01
   &SOLV_INIT [&Type "Double"]       1.0684600000000000e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       6.9520999999998612e-02
   &INT_DENS [&Type "Double"]       6.9706000000001378e-02
   &INT_DENSIO [&Type "Double"]       1.0556021629999996e+03
   &INT_FUNC [&Type "Double"]       5.9929999999992489e-03
   &INT_POT [&Type "Double"]       8.1992999999996652e-02
   &INT_POTIO [&Type "Double"]       3.4000000000036223e-03
   &INT_SUM [&Type "Double"]       7.8502000000000738e-02
   &SPLITRIJ [&Type "Double"]       3.1916299999999986e-01
   &COSX [&Type "Double"]       3.6555529999999994e+00
$End
$VdW_Correction
   &GeometryIndex 212
   &vdW [&Type "Double"]      -3.5755848630941875e-02
$End
$Single_Point_Data
   &GeometryIndex 212
   &FinalEnergy [&Type "Double"]      -1.9671318721962175e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 212
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8661813189473377e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.8251605258879550e-07
1                                      6.7973885758255904e-06
2                                     -7.8096086351360841e-07
3                                     -3.3019870846020963e-05
4                                      7.2349259397156269e-06
5                                     -1.1594915495610118e-05
6                                      1.5117209433350144e-04
7                                     -1.6750094975899887e-05
8                                     -6.2467417017105496e-05
9                                     -2.3155666524649890e-05
10                                    -2.5168537953744973e-05
11                                     3.3970371938927711e-05
12                                     2.1105738238399552e-05
13                                     1.3956837728968795e-05
14                                     1.5566605605139394e-05
15                                    -5.7841281101230391e-06
16                                     1.8122922297591056e-05
17                                     7.0773822939741466e-06
18                                    -3.3258499396926142e-06
19                                     3.0976198770934224e-06
20                                     9.5731178072480042e-06
21                                    -7.2813836401726764e-06
22                                     1.2601673644100812e-05
23                                     2.2441523709328288e-05
24                                     5.3448402619513894e-06
25                                    -3.7752383364696434e-06
26                                    -3.5527767271333044e-06
27                                    -4.6755401918573288e-06
28                                     8.1868374360152601e-06
29                                     4.9758050143397471e-06
30                                    -7.0503519571358399e-06
31                                     1.2605488290709982e-05
32                                     1.5753261400352478e-05
33                                     3.5358409400507006e-03
34                                    -5.0027347796844871e-03
35                                    -1.1642555305553104e-02
36                                     1.3450505727274903e-04
37                                    -1.5057086304482147e-04
38                                    -2.1233707356137389e-04
39                                     6.0340793386961606e-05
40                                     2.0779590094732747e-07
41                                    -7.4259298147399911e-06
42                                     4.0782021383757670e-05
43                                    -1.8025072336158565e-05
44                                    -3.8922999725644815e-05
45                                     1.3555009280992209e-04
46                                    -3.6126101425691345e-05
47                                    -1.0149257505109952e-04
48                                    -2.7560060526392502e-03
49                                     4.7086917368205231e-03
50                                     1.1979047704195110e-02
51                                    -1.2450252367910046e-03
52                                     4.6164711917827308e-04
53                                    -7.2759335087195986e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$End
$Geometry
   &GeometryIndex 213
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.575021091743    3.450146414613    3.014361602189
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              H      3.747578267835    7.923181898443    5.555122581944
              H      0.592856943727    7.783278480456    2.538748140542
              H      2.059575587977    4.466216558940   -0.262865522338
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$SCF_Energy
   &GeometryIndex 213
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670961368353853e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 213
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670961368353853e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8836334635945903e+01
   &eCorr [&Type "Double"]      -3.8566518525080031e+00
   &eXC [&Type "Double"]      -9.2692986488453911e+01
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$End
$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7515719000000001e-02
   &NPoints [&Type "Integer"] 1644
   &SurfaceArea [&Type "Double"]       6.1903476781899997e+02
$End
$SCF_Timings
   &GeometryIndex 213
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   &PREP [&Type "Double"]       1.3662080000000001e+00
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   &POP [&Type "Double"]       9.9999999925159955e-07
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   &INT_DENS [&Type "Double"]       8.8394000000003636e-02
   &INT_DENSIO [&Type "Double"]       2.7077030779999996e+03
   &INT_FUNC [&Type "Double"]       7.2620000000087614e-03
   &INT_POT [&Type "Double"]       8.4013999999993150e-02
   &INT_POTIO [&Type "Double"]       4.4489999999988150e-03
   &INT_SUM [&Type "Double"]       9.3037999999999954e-02
   &SPLITRIJ [&Type "Double"]       5.5835900000000049e-01
   &COSX [&Type "Double"]       5.3579420000000013e+00
$End
$VdW_Correction
   &GeometryIndex 213
   &vdW [&Type "Double"]      -3.5746242023186311e-02
$End
$Single_Point_Data
   &GeometryIndex 213
   &FinalEnergy [&Type "Double"]      -1.9671318830774085e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &NAtoms [&Type "Integer"] 18
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                                                         0

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3                                      1.2656564709036472e-05
4                                     -3.7999012160465438e-05
5                                      3.4776545848071367e-05
6                                     -1.6057840964104784e-04
7                                     -3.7643610517541746e-05
8                                      1.6921320795092371e-04
9                                      2.7325714092909723e-05
10                                     7.7547674006911557e-05
11                                    -4.1686257087376920e-05
12                                    -6.1821859066425516e-05
13                                    -3.3032026398274630e-06
14                                    -8.8640197474572249e-06
15                                    -8.6548240725743686e-07
16                                    -2.3386428669522401e-05
17                                     4.1552771432541637e-05
18                                    -6.9248726767831624e-06
19                                     5.6098915441121905e-06
20                                     1.0279570110933127e-05
21                                    -4.4448018001914404e-06
22                                     1.4814909724969303e-05
23                                     2.2259219873952370e-05
24                                     3.6665901154942730e-06
25                                     5.7930706563003942e-07
26                                    -2.3593576625865955e-06
27                                    -7.7963334331522278e-06
28                                     1.2556369847203583e-05
29                                     1.0188384611820370e-05
30                                    -9.3772524040101904e-06
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32                                     2.1649697273777151e-05
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34                                    -4.9225829902404036e-03
35                                    -1.1722004806355431e-02
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50                                     1.1491786114329187e-02
51                                    -6.2054940116138642e-04
52                                     2.8337806148384653e-04
53                                     1.5807798675049019e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
   &GeometryIndex 214
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              C     -3.444185521796    4.932219257604    2.665243350276
              C     -1.211258934109    4.382414836940    3.971905003557
              C     -1.133660831491    2.304517376466    5.607399822227
              C     -3.268310370058    0.826492260857    5.946743591969
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              H      0.584251933466    1.808264681051    6.602546895401
              H     -3.201077301868   -0.776423956461    7.214050466528
              C      0.943378429884    6.065265732059    3.588996027399
              N      2.880819135690    6.234563680491    5.330748805226
              H      2.849052371790    5.131943643650    6.890856234150
              H      3.746082861525    7.924684769426    5.555580300094
              H      0.592377046482    7.782227837344    2.537140678961
              H      2.060685076899    4.463846135022   -0.262291269764
              Cu     3.850515120066    4.532545551244    1.891676119897
$End
$SCF_Energy
   &GeometryIndex 214
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670961439652801e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 214
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670961439652801e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8836129014656535e+01
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   &eXC [&Type "Double"]      -9.2692749880253288e+01
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$Solvation_Details
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7511513999999994e-02
   &NPoints [&Type "Integer"] 1644
   &SurfaceArea [&Type "Double"]       6.1908056293599998e+02
$End
$SCF_Timings
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   &PREP [&Type "Double"]       1.5036170000000000e+00
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   &ETOT [&Type "Double"]       3.0182000000000286e-01
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   &INT_BF [&Type "Double"]       9.5558999999998839e-02
   &INT_DENS [&Type "Double"]       9.4245000000003021e-02
   &INT_DENSIO [&Type "Double"]       2.1805391600000003e+03
   &INT_FUNC [&Type "Double"]       8.0929999999992397e-03
   &INT_POT [&Type "Double"]       1.0204399999999714e-01
   &INT_POTIO [&Type "Double"]       2.9909999999966352e-03
   &INT_SUM [&Type "Double"]       9.1369999999998619e-02
   &SPLITRIJ [&Type "Double"]       7.4612900000000026e-01
   &COSX [&Type "Double"]       4.8772780000000013e+00
$End
$VdW_Correction
   &GeometryIndex 214
   &vdW [&Type "Double"]      -3.5744533680848192e-02
$End
$Single_Point_Data
   &GeometryIndex 214
   &FinalEnergy [&Type "Double"]      -1.9671318884989610e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 214
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8346105478480968e-02
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                                                         0

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3                                      1.6087750473846611e-05
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6                                     -1.8812683839124767e-04
7                                     -1.8335040880254592e-05
8                                      1.4010261684113727e-04
9                                      3.3275613414209871e-05
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12                                    -5.4701325570711819e-05
13                                    -4.6045376325269975e-06
14                                    -1.8883725175525235e-06
15                                    -2.0055908389502125e-06
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22                                     1.4658494454730030e-05
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   &Method [&Type "String"] "SCF"
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$Geometry
   &GeometryIndex 215
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              Cu     3.853210520263    4.529054315715    1.893951471027
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$SCF_Mulliken_Population_Analysis
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1380133769843859e-01
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3                                     -2.1071923983750906e-01
4                                     -1.3694260765541344e-01
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6                                      1.5271709803846001e-01
7                                      1.5520297037443387e-01
8                                      1.5272473437064493e-01
9                                      1.4482258489299182e-01
10                                     1.5206804195166135e-01
11                                     3.4259500634729712e-02
12                                    -3.2657743414420626e-01
13                                     3.0298638180130022e-01
14                                     3.0981979228714129e-01
15                                     1.8112784018450090e-01
16                                    -1.7879113219172393e-01
17                                     4.6752097398949033e-01
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 215
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                                                         0

0                                                        6
1                                                        6
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6                                                        1
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13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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11                                    -1.7548328062104535e-01
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   &Method [&Type "String"] "SCF"
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$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

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3                                      1.3225164988241660e+00
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5                                      1.2781606209383720e+00
6                                      1.0100245431174186e+00
7                                      1.4525093538169001e+00
8                                      9.6640025863312462e-01
9                                      1.3735381107755116e+00
10                                     9.6741039020935338e-01
11                                     9.6352867237073569e-01
12                                     1.1059101187688480e+00
13                                     9.6648607555427113e-01
14                                     1.4712866727422491e-01
15                                     6.2611740705287455e-01
16                                     8.8648214801551473e-01
17                                     8.8673526180949125e-01
18                                     2.9168406429863619e-01
19                                     7.9452304313409783e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138013376984413e+00
1                                      6.1928131332191301e+00
2                                      5.7806216766459864e+00
3                                      6.2107192398375100e+00
4                                      6.1369426076554152e+00
5                                      6.1129833571330181e+00
6                                      8.4728290196153977e-01
7                                      8.4479702962556580e-01
8                                      8.4727526562935529e-01
9                                      8.5517741510700840e-01
10                                     8.4793195804833865e-01
11                                     5.9657404993652685e+00
12                                     7.3265774341442054e+00
13                                     6.9701361819869989e-01
14                                     6.9018020771285893e-01
15                                     8.1887215981549932e-01
16                                     1.1787911321917235e+00
17                                     2.8532479026010481e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1380133769844125e-01
1                                     -1.9281313321913007e-01
2                                      2.1937832335401364e-01
3                                     -2.1071923983750995e-01
4                                     -1.3694260765541522e-01
5                                     -1.1298335713301810e-01
6                                      1.5271709803846023e-01
7                                      1.5520297037443420e-01
8                                      1.5272473437064471e-01
9                                      1.4482258489299160e-01
10                                     1.5206804195166135e-01
11                                     3.4259500634731488e-02
12                                    -3.2657743414420537e-01
13                                     3.0298638180130011e-01
14                                     3.0981979228714107e-01
15                                     1.8112784018450068e-01
16                                    -1.7879113219172349e-01
17                                     4.6752097398951875e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8750460924717576e+00
1                                      3.9666811489165870e+00
2                                      3.4996033916551372e+00
3                                      3.9418705265001641e+00
4                                      3.9157611320856702e+00
5                                      3.8865783802872054e+00
6                                      9.6363762040089618e-01
7                                      9.6188896503189725e-01
8                                      9.6740082296659025e-01
9                                      9.7427945144601891e-01
10                                     9.6499124554860827e-01
11                                     3.9284559028017316e+00
12                                     3.2884036267038130e+00
13                                     9.2016067148814407e-01
14                                     9.1289994319177681e-01
15                                     9.9238000785498759e-01
16                                     1.0014054003369639e+00
17                                     1.8144302908592920e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8750460924717895e+00
1                                      3.9666811489165283e+00
2                                      3.4996033916552474e+00
3                                      3.9418705265002707e+00
4                                      3.9157611320856454e+00
5                                      3.8865783802871050e+00
6                                      9.6363762040090872e-01
7                                      9.6188896503188892e-01
8                                      9.6740082296657059e-01
9                                      9.7427945144597339e-01
10                                     9.6499124554858762e-01
11                                     3.9284559028018302e+00
12                                     3.2884036267037668e+00
13                                     9.2016067148814129e-01
14                                     9.1289994319178791e-01
15                                     9.9238000785501179e-01
16                                     1.0014054003369885e+00
17                                     1.8144302908592707e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 215
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670961398747475e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 215
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670961398747475e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835856134805226e+01
   &eCorr [&Type "Double"]      -3.8565737221754075e+00
   &eXC [&Type "Double"]      -9.2692429856980638e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 215
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7502231999999994e-02
   &NPoints [&Type "Integer"] 1644
   &SurfaceArea [&Type "Double"]       6.1913634711600002e+02
$End
$SCF_Timings
   &GeometryIndex 215
   &TOTAL [&Type "Double"]       1.1022096999999999e+01
   &PREP [&Type "Double"]       1.3757560000000000e+00
   &FOCK [&Type "Double"]       8.9268459999999994e+00
   &DENS [&Type "Double"]       1.1194799999999816e-01
   &ETOT [&Type "Double"]       3.9755399999999996e-01
   &POP [&Type "Double"]       7.7567200000000014e-01
   &TRAFO [&Type "Double"]       4.4302999999999315e-02
   &DIIS [&Type "Double"]       5.7598999999999734e-02
   &SOSCF [&Type "Double"]       4.1597300000000148e-01
   &XC [&Type "Double"]       2.2305619999999982e+00
   &FOCKSTART [&Type "Double"]       2.8697000000000639e-02
   &SOLV [&Type "Double"]       8.6955099999999907e-01
   &SOLV_INIT [&Type "Double"]       1.0896200000000000e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.2920900000000524e-01
   &INT_DENS [&Type "Double"]       1.2464599999999804e-01
   &INT_DENSIO [&Type "Double"]       2.7265697709999995e+03
   &INT_FUNC [&Type "Double"]       1.0908999999997171e-02
   &INT_POT [&Type "Double"]       1.2314400000001102e-01
   &INT_POTIO [&Type "Double"]       4.9459999999958981e-03
   &INT_SUM [&Type "Double"]       1.1840000000029605e-03
   &SPLITRIJ [&Type "Double"]       5.4623799999999911e-01
   &COSX [&Type "Double"]       5.5733729999999984e+00
$End
$VdW_Correction
   &GeometryIndex 215
   &vdW [&Type "Double"]      -3.5744168552761156e-02
$End
$Single_Point_Data
   &GeometryIndex 215
   &FinalEnergy [&Type "Double"]      -1.9671318840433003e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 215
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7486706132959831e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8685853133427575e+01
1                                      2.2596794503725777e+00
2                                     -5.8200870335688686e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6631681032867551e+01
1                                     -1.0555463558863050e+00
2                                      7.1932696916448613e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.0541721005600238e+00
1                                      1.2041330944862727e+00
2                                      1.3731826580759927e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 216
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574007432014    3.451159129313    3.013707255439
              C     -3.442201531216    4.931348753058    2.662559146850
              C     -1.209211512503    4.380703772321    3.968836623608
              C     -1.131954857059    2.303020706685    5.604860336954
              C     -3.267103161216    0.826155539636    5.945139187748
              C     -5.490436572880    1.396868862648    4.654702320185
              H     -7.299130420563    3.897112820560    2.011194128962
              H     -7.152786804750    0.237069006622    4.926527889364
              H     -3.494055567828    6.526266342037    1.381577699396
              H      0.586285566826    1.806038273801    6.599136503028
              H     -3.200186530339   -0.776722478313    7.212501777899
              C      0.945094577347    6.063189416826    3.586303900920
              N      2.882906055090    6.236102522144    5.331474478878
              H      2.850516351752    5.136912999054    6.894052700680
              H      3.749082244277    7.926139007876    5.553624259111
              H      0.594918199547    7.777108686857    2.529194739615
              H      2.034909622777    4.473141502384   -0.235268714848
              Cu     3.849255734311    4.527207734503    1.894864404531
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 216
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1377286638242623e-01
1                                     -1.9300318718885023e-01
2                                      2.2205923379982995e-01
3                                     -2.1149180251186550e-01
4                                     -1.3678040209562248e-01
5                                     -1.1354546602403204e-01
6                                      1.5258916937815847e-01
7                                      1.5500969726176028e-01
8                                      1.5253669118770885e-01
9                                      1.4464360277197785e-01
10                                     1.5194134026643402e-01
11                                     2.9475019830919713e-02
12                                    -3.2834380695544141e-01
13                                     3.0279888913727127e-01
14                                     3.0951460523245533e-01
15                                     1.8133974071625980e-01
16                                    -1.7702556814873183e-01
17                                     4.7205510972418452e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 216
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1921080093232916e-01
1                                     -7.2825775492715294e-02
2                                     -1.4314998492952213e-01
3                                     -8.2624619943429956e-02
4                                     -1.1941568703870598e-01
5                                     -1.0486764515615121e-01
6                                      1.5589500906470366e-01
7                                      1.5559933035929252e-01
8                                      1.6136884775443239e-01
9                                      1.5796913470106189e-01
10                                     1.5561827390504479e-01
11                                    -1.7683185460672224e-01
12                                     1.0321410438717660e-01
13                                     2.0656069036381719e-01
14                                     2.1553677270535132e-01
15                                     1.8141979254860052e-01
16                                    -9.0624892788116140e-02
17                                     4.1636930509816494e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 216
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4321831193322305e+00
1                                      1.3765150550851273e+00
2                                      9.7074539989227138e-01
3                                      1.3229136372596486e+00
4                                      9.6817199372733076e-01
5                                      1.2786525344282949e+00
6                                      1.0066210199273016e+00
7                                      1.4520278237596920e+00
8                                      9.6658048866829005e-01
9                                      1.3740102617608361e+00
10                                     9.6742742501304546e-01
11                                     9.6359923506018963e-01
12                                     1.1037865322162961e+00
13                                     9.6725378641138426e-01
14                                     1.5182638951066718e-01
15                                     6.2979045972366809e-01
16                                     8.8669093126930809e-01
17                                     8.8696898753391717e-01
18                                     2.9082691121655413e-01
19                                     7.9163652670100870e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137728663824280e+00
1                                      6.1930031871888547e+00
2                                      5.7779407662001763e+00
3                                      6.2114918025118637e+00
4                                      6.1367804020956269e+00
5                                      6.1135454660240285e+00
6                                      8.4741083062184086e-01
7                                      8.4499030273823972e-01
8                                      8.4746330881229115e-01
9                                      8.5535639722802226e-01
10                                     8.4805865973356598e-01
11                                     5.9705249801690821e+00
12                                     7.3283438069554405e+00
13                                     6.9720111086272896e-01
14                                     6.9048539476754467e-01
15                                     8.1866025928373998e-01
16                                     1.1770255681487320e+00
17                                     2.8527944890275815e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1377286638242801e-01
1                                     -1.9300318718885467e-01
2                                      2.2205923379982373e-01
3                                     -2.1149180251186372e-01
4                                     -1.3678040209562692e-01
5                                     -1.1354546602402849e-01
6                                      1.5258916937815914e-01
7                                      1.5500969726176028e-01
8                                      1.5253669118770885e-01
9                                      1.4464360277197774e-01
10                                     1.5194134026643402e-01
11                                     2.9475019830917937e-02
12                                    -3.2834380695544052e-01
13                                     3.0279888913727104e-01
14                                     3.0951460523245533e-01
15                                     1.8133974071626002e-01
16                                    -1.7702556814873205e-01
17                                     4.7205510972418452e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8750700735657828e+00
1                                      3.9668359893495087e+00
2                                      3.4926091146150924e+00
3                                      3.9423360835872909e+00
4                                      3.9154752656956333e+00
5                                      3.8867790292798832e+00
6                                      9.6365472052457091e-01
7                                      9.6194665557140113e-01
8                                      9.6742634074381639e-01
9                                      9.7435687922475089e-01
10                                     9.6500268332594419e-01
11                                     3.9317869559755518e+00
12                                     3.2858661407151875e+00
13                                     9.2028752014087689e-01
14                                     9.1308618593333013e-01
15                                     9.9270491386619408e-01
16                                     1.0020879879412599e+00
17                                     1.8123502729858032e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8750700735659578e+00
1                                      3.9668359893495539e+00
2                                      3.4926091146151412e+00
3                                      3.9423360835872847e+00
4                                      3.9154752656954699e+00
5                                      3.8867790292798734e+00
6                                      9.6365472052462353e-01
7                                      9.6194665557139580e-01
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38                                    -2.9135461626484673e-04
39                                    -9.5845005681256140e-06
40                                     1.0169808005138414e-05
41                                    -3.0861847198086507e-05
42                                    -2.2934582777767783e-05
43                                    -6.2261741522891246e-06
44                                    -3.2741244893076172e-05
45                                     7.1331468740405837e-05
46                                     4.7748002541427156e-06
47                                     3.5623191949947833e-05
48                                    -3.0325123606247404e-03
49                                     4.7160090918064645e-03
50                                     1.1677506846267753e-02
51                                    -7.2331255001485250e-04
52                                     3.1494850657902933e-04
53                                     1.6809735778261221e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 219
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.575098247599    3.451513717277    3.016012050751
              C     -3.442979071708    4.930869050106    2.662823012342
              C     -1.209101833659    4.379854064241    3.966881482594
              C     -1.131385390193    2.302741907442    5.602974154084
              C     -3.266942814161    0.826494795816    5.945645710273
              C     -5.491115409420    1.397417316413    4.657232904449
              H     -7.300926571815    3.898100293581    2.014926257619
              H     -7.153618163251    0.238228601216    4.930703079753
              H     -3.495425778219    6.525587352486    1.381572018754
              H      0.587506600205    1.805866253741    6.596220983084
              H     -3.199531473013   -0.775858343082    7.213684775429
              C      0.947430571309    6.061513371423    3.581965384399
              N      2.878950603268    6.234453761450    5.330880819738
              H      2.840772172463    5.134733978107    6.892690486083
              H      3.741979427823    7.925458176938    5.556413542140
              H      0.597449026658    7.778342788394    2.529987324740
              H      2.045071650158    4.477513339964   -0.239878916749
              Cu     3.858858662716    4.525992172501    1.894253568840
$End
$SCF_Energy
   &GeometryIndex 219
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670956885307592e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 219
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670956885307592e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8836649760596217e+01
   &eCorr [&Type "Double"]      -3.8566892034114248e+00
   &eXC [&Type "Double"]      -9.2693338964007637e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 219
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7498005999999998e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.1864042639599995e+02
$End
$SCF_Timings
   &GeometryIndex 219
   &TOTAL [&Type "Double"]       8.8938479999999984e+00
   &PREP [&Type "Double"]       1.3635999999999999e+00
   &FOCK [&Type "Double"]       5.1224349999999994e+00
   &DENS [&Type "Double"]       6.0164000000000328e-02
   &ETOT [&Type "Double"]       3.1908999999999743e-02
   &TRAFO [&Type "Double"]       7.9990800000000029e-01
   &DIIS [&Type "Double"]       6.0961999999999961e-02
   &SOSCF [&Type "Double"]       1.6620700000000088e-01
   &XC [&Type "Double"]       1.0838469999999982e+00
   &FOCKSTART [&Type "Double"]       2.0304999999999573e-02
   &SOLV [&Type "Double"]       7.9400899999999908e-01
   &SOLV_INIT [&Type "Double"]       9.6457999999999933e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       4.7201000000002935e-02
   &INT_DENS [&Type "Double"]       5.1846999999999088e-02
   &INT_DENSIO [&Type "Double"]       9.6884541699999977e+02
   &INT_FUNC [&Type "Double"]       4.2730000000030799e-03
   &INT_POT [&Type "Double"]       5.0072000000000116e-02
   &INT_POTIO [&Type "Double"]       1.8099999999958705e-03
   &INT_SUM [&Type "Double"]       9.1116000000001751e-02
   &SPLITRIJ [&Type "Double"]       3.0018199999999973e-01
   &COSX [&Type "Double"]       3.9273809999999987e+00
$End
$VdW_Correction
   &GeometryIndex 219
   &vdW [&Type "Double"]      -3.5756723982811128e-02
$End
$Single_Point_Data
   &GeometryIndex 219
   &FinalEnergy [&Type "Double"]      -1.9671314452547419e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 219
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8483806224142505e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.2471082601260856e-05
1                                      6.8186671485640607e-06
2                                      4.6502204873052709e-06
3                                      3.7178077474196020e-06
4                                     -3.6275205330356099e-05
5                                      2.8670933011831025e-05
6                                     -9.3289868101247253e-05
7                                     -4.5500394469333935e-05
8                                      1.4980929885638944e-04
9                                      4.7491515043035330e-07
10                                     4.6888896628638228e-05
11                                    -3.2100850015989637e-05
12                                    -5.0565666542789090e-05
13                                     3.8634052597900817e-06
14                                    -5.8741456648418473e-06
15                                    -6.7065021008491654e-07
16                                    -8.6730862232387571e-06
17                                     3.3731631758856986e-05
18                                    -7.2582662820104430e-06
19                                     6.0031783311189520e-06
20                                     9.3583060733736238e-06
21                                    -7.0094194970718590e-06
22                                     1.3309621124532779e-05
23                                     2.1065624430172712e-05
24                                     4.6770602341771527e-06
25                                     9.1595725057921885e-07
26                                    -4.4271325779726516e-06
27                                    -5.2701207647834361e-07
28                                     2.0205521388121832e-05
29                                     9.8304250794485886e-06
30                                    -1.3141865499242435e-05
31                                     1.4653287792996760e-05
32                                     2.2789296905672440e-05
33                                     3.8608471426687849e-03
34                                    -4.8860029258238555e-03
35                                    -1.1712144902778191e-02
36                                    -4.4200659381426024e-05
37                                    -1.2877331194582453e-04
38                                    -2.8812766220881144e-04
39                                    -2.7249348118294766e-05
40                                     1.1976387434559663e-05
41                                    -3.6195844257251282e-05
42                                    -3.9074723250744260e-05
43                                    -2.5192321412035115e-06
44                                    -3.2789268670225635e-05
45                                     4.4567103702025762e-05
46                                     3.1812703042118431e-05
47                                     9.0984518126801197e-05
48                                    -3.1097527131486542e-03
49                                     4.6999070688359002e-03
50                                     1.1549474553907391e-02
51                                    -5.3401492929044015e-04
52                                     2.5138945390513090e-04
53                                     1.9129487853143581e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 220
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.575866291200    3.452786954148    3.017634706390
              C     -3.443292370059    4.931107095611    2.662737692665
              C     -1.208798782055    4.378936043525    3.965096559696
              C     -1.130355558073    2.301210888657    5.600294958059
              C     -3.266235207969    0.825795108568    5.944414059243
              C     -5.491413954630    1.398323309859    4.658401768698
              H     -7.302387802787    3.900523844514    2.018270657789
              H     -7.154295016169    0.240016056660    4.933253911938
              H     -3.496164080759    6.526224745267    1.382011926674
              H      0.589352042015    1.803013028810    6.591509225346
              H     -3.198278305827   -0.777108403568    7.211719535837
              C      0.947644051932    6.060937398540    3.580794503193
              N      2.876753686765    6.236319552971    5.332113289387
              H      2.836665555791    5.137713237144    6.894706313222
              H      3.738780032634    7.927872533515    5.557537391670
              H      0.596900531357    7.776992812232    2.527691890774
              H      2.048266381891    4.474267687365   -0.239084479280
              Cu     3.864619048703    4.523890704195    1.895884727020
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 220
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1375084282632919e-01
1                                     -1.9274718078561115e-01
2                                      2.1725313456675455e-01
3                                     -2.1110901168979179e-01
4                                     -1.3726212523730474e-01
5                                     -1.1346180123005656e-01
6                                      1.5258474856419990e-01
7                                      1.5501160233607136e-01
8                                      1.5255080599139981e-01
9                                      1.4480184698078302e-01
10                                     1.5193730559464802e-01
11                                     3.7433895332900313e-02
12                                    -3.2967239220519229e-01
13                                     3.0260027305381942e-01
14                                     3.0937213763018678e-01
15                                     1.8158556861582231e-01
16                                    -1.7740139739290939e-01
17                                     4.7027343270088906e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 220
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1917630867154116e-01
1                                     -7.3035237082318183e-02
2                                     -1.4309890849125839e-01
3                                     -8.2824222803215442e-02
4                                     -1.1939733248498285e-01
5                                     -1.0495020124859611e-01
6                                      1.5589256119777462e-01
7                                      1.5560665916104421e-01
8                                      1.6135881440702748e-01
9                                      1.5797393796055648e-01
10                                     1.5561729034474392e-01
11                                    -1.7624604695999313e-01
12                                     1.0351248742513963e-01
13                                     2.0647486897269018e-01
14                                     2.1549278152010554e-01
15                                     1.8119713788713443e-01
16                                    -9.0353826433762663e-02
17                                     4.1595554529977363e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 220
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4319307154567162e+00
1                                      1.3765502869661199e+00
2                                      9.7074473708194109e-01
3                                      1.3234261203718145e+00
4                                      9.6822329904217774e-01
5                                      1.2792584739898001e+00
6                                      1.0081555090595165e+00
7                                      1.4518986537936081e+00
8                                      9.6645095074825116e-01
9                                      1.3741914749802790e+00
10                                     9.6741427881772424e-01
11                                     9.6362616053683015e-01
12                                     1.1039381821070597e+00
13                                     9.6745421073908777e-01
14                                     1.4955402472476842e-01
15                                     6.2323945869637087e-01
16                                     8.8679541343521784e-01
17                                     8.8704855112824676e-01
18                                     2.9071222691652554e-01
19                                     7.9138097031789045e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137508428263292e+00
1                                      6.1927471807856111e+00
2                                      5.7827468654332446e+00
3                                      6.2111090116897900e+00
4                                      6.1372621252373047e+00
5                                      6.1134618012300574e+00
6                                      8.4741525143579954e-01
7                                      8.4498839766392875e-01
8                                      8.4744919400860053e-01
9                                      8.5519815301921742e-01
10                                     8.4806269440535176e-01
11                                     5.9625661046671050e+00
12                                     7.3296723922051932e+00
13                                     6.9739972694618069e-01
14                                     6.9062786236981377e-01
15                                     8.1841443138417769e-01
16                                     1.1774013973929092e+00
17                                     2.8529726567299107e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1375084282632919e-01
1                                     -1.9274718078561115e-01
2                                      2.1725313456675543e-01
3                                     -2.1110901168979002e-01
4                                     -1.3726212523730474e-01
5                                     -1.1346180123005745e-01
6                                      1.5258474856420046e-01
7                                      1.5501160233607125e-01
8                                      1.5255080599139947e-01
9                                      1.4480184698078258e-01
10                                     1.5193730559464824e-01
11                                     3.7433895332894984e-02
12                                    -3.2967239220519318e-01
13                                     3.0260027305381931e-01
14                                     3.0937213763018623e-01
15                                     1.8158556861582231e-01
16                                    -1.7740139739290917e-01
17                                     4.7027343270089261e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8748645335430787e+00
1                                      3.9658985022430366e+00
2                                      3.5013347963273667e+00
3                                      3.9416411861592611e+00
4                                      3.9158225373492908e+00
5                                      3.8867232801838201e+00
6                                      9.6364791984255249e-01
7                                      9.6195162712335980e-01
8                                      9.6738599335811670e-01
9                                      9.7432578195911135e-01
10                                     9.6502266555279692e-01
11                                     3.9238231537229673e+00
12                                     3.2868503818363539e+00
13                                     9.2046713528278146e-01
14                                     9.1323053032440904e-01
15                                     9.9176254842863354e-01
16                                     1.0018646550319059e+00
17                                     1.8069388644021771e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8748645335430227e+00
1                                      3.9658985022429158e+00
2                                      3.5013347963272654e+00
3                                      3.9416411861592220e+00
4                                      3.9158225373492392e+00
5                                      3.8867232801838876e+00
6                                      9.6364791984256359e-01
7                                      9.6195162712338034e-01
8                                      9.6738599335810105e-01
9                                      9.7432578195908737e-01
10                                     9.6502266555276717e-01
11                                     3.9238231537229513e+00
12                                     3.2868503818362242e+00
13                                     9.2046713528275859e-01
14                                     9.1323053032439216e-01
15                                     9.9176254842863631e-01
16                                     1.0018646550319152e+00
17                                     1.8069388644021771e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 220
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670956489133439e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 220
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670956489133439e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8836496540927385e+01
   &eCorr [&Type "Double"]      -3.8566332386535747e+00
   &eXC [&Type "Double"]      -9.2693129779580957e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 220
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7488059000000002e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.1874194807300000e+02
$End
$SCF_Timings
   &GeometryIndex 220
   &TOTAL [&Type "Double"]       1.0520099999999999e+01
   &PREP [&Type "Double"]       1.4057649999999999e+00
   &FOCK [&Type "Double"]       7.6422920000000003e+00
   &DENS [&Type "Double"]       1.0893199999999759e-01
   &ETOT [&Type "Double"]       5.2009999999998335e-02
   &POP [&Type "Double"]       6.0473700000000008e-01
   &TRAFO [&Type "Double"]       4.0013999999999328e-02
   &DIIS [&Type "Double"]       4.8371999999999638e-02
   &SOSCF [&Type "Double"]       7.7792899999999987e-01
   &XC [&Type "Double"]       1.8366619999999996e+00
   &FOCKSTART [&Type "Double"]       2.7576000000000267e-02
   &SOLV [&Type "Double"]       7.3436599999999919e-01
   &SOLV_INIT [&Type "Double"]       9.6424000000000065e-02
   &INT_PREP [&Type "Double"]       3.0000000004193339e-06
   &INT_BF [&Type "Double"]       7.2936000000011436e-02
   &INT_DENS [&Type "Double"]       7.5297999999989873e-02
   &INT_DENSIO [&Type "Double"]       2.1455068630000001e+03
   &INT_FUNC [&Type "Double"]       7.2549999999815817e-03
   &INT_POT [&Type "Double"]       6.9817000000000462e-02
   &INT_POTIO [&Type "Double"]       3.9390000000172343e-03
   &INT_SUM [&Type "Double"]       9.2780000000000307e-02
   &SPLITRIJ [&Type "Double"]       5.0440900000000011e-01
   &COSX [&Type "Double"]       4.9876350000000000e+00
$End
$VdW_Correction
   &GeometryIndex 220
   &vdW [&Type "Double"]      -3.5752016799381586e-02
$End
$Single_Point_Data
   &GeometryIndex 220
   &FinalEnergy [&Type "Double"]      -1.9671314009301432e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 220
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7478722873579575e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8753817611412408e+01
1                                      2.2287119102681796e+00
2                                     -5.8500247774099527e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6680902038347298e+01
1                                     -1.0296154465756011e+00
2                                      7.1976118081185270e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.0729155730651101e+00
1                                      1.1990964636925785e+00
2                                      1.3475870307085742e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 221
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574201378455    3.451755543187    3.015035575287
              C     -3.441201682557    4.929324405081    2.659567672121
              C     -1.207139007978    4.377577465621    3.962846252756
              C     -1.129575619361    2.301046111814    5.599604194722
              C     -3.265877642547    0.826374165369    5.944290972799
              C     -5.490614534271    1.398470444591    4.657322422189
              H     -7.300382726012    3.899164353153    2.014936865263
              H     -7.153829157008    0.240749116944    4.932625750623
              H     -3.493403525950    6.523525099783    1.377672203684
              H      0.589774904465    1.803186424692    6.591607941857
              H     -3.198596522842   -0.775611682912    7.212793359471
              C      0.949764142796    6.058836211737    3.577876954606
              N      2.880109336122    6.235442628875    5.331548763518
              H      2.840513236758    5.138239721757    6.895141099570
              H      3.742795232886    7.926824511341    5.555734627390
              H      0.599873015978    7.774287778664    2.523506463746
              H      2.023200507049    4.487589454997   -0.213847510646
              Cu     3.860685382487    4.522040843318    1.896725029365
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 221
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1384715720021177e-01
1                                     -1.9286449555157681e-01
2                                      2.1977152178133519e-01
3                                     -2.1180021363039891e-01
4                                     -1.3720405235270228e-01
5                                     -1.1391772104666487e-01
6                                      1.5242457028224810e-01
7                                      1.5482975745293515e-01
8                                      1.5235438902249077e-01
9                                      1.4463510883231478e-01
10                                     1.5178176799355192e-01
11                                     3.2716968334122853e-02
12                                    -3.3145598665814546e-01
13                                     3.0240823989592958e-01
14                                     3.0906507452269816e-01
15                                     1.8184870484708693e-01
16                                    -1.7553128575097743e-01
17                                     4.7478480922696420e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 221
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1939380361796115e-01
1                                     -7.3417740718218383e-02
2                                     -1.4332847781785141e-01
3                                     -8.3183936381930224e-02
4                                     -1.1964120400745948e-01
5                                     -1.0543672295367212e-01
6                                      1.5582580570482074e-01
7                                      1.5551513330223898e-01
8                                      1.6127821404597042e-01
9                                      1.5791613507730240e-01
10                                     1.5554776012740623e-01
11                                    -1.7765500355497466e-01
12                                     1.0182699725503408e-01
13                                     2.0619849427053771e-01
14                                     2.1516885263637930e-01
15                                     1.8106320051779057e-01
16                                    -8.6857886207335921e-02
17                                     4.1857418232291721e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 221
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4319792287152062e+00
1                                      1.3765000308266226e+00
2                                      9.7085638133788710e-01
3                                      1.3238343022053392e+00
4                                      9.6830527475228378e-01
5                                      1.2798120129090760e+00
6                                      1.0048773094389896e+00
7                                      1.4513662425649678e+00
8                                      9.6658961165366508e-01
9                                      1.3745855298826803e+00
10                                     9.6750152746409557e-01
11                                     9.6369745484216662e-01
12                                     1.1017452108662733e+00
13                                     9.6818004882260000e-01
14                                     1.5438745067578297e-01
15                                     6.2679407002837961e-01
16                                     8.8701184711562020e-01
17                                     8.8729227714747960e-01
18                                     2.8986483881759995e-01
19                                     7.8836516779694588e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138471572002100e+00
1                                      6.1928644955515750e+00
2                                      5.7802284782186657e+00
3                                      6.2118002136303945e+00
4                                      6.1372040523527005e+00
5                                      6.1139177210466702e+00
6                                      8.4757542971775179e-01
7                                      8.4517024254706485e-01
8                                      8.4764561097750957e-01
9                                      8.5536489116768555e-01
10                                     8.4821823200644819e-01
11                                     5.9672830316658771e+00
12                                     7.3314559866581419e+00
13                                     6.9759176010407098e-01
14                                     6.9093492547730206e-01
15                                     8.1815129515291307e-01
16                                     1.1755312857509768e+00
17                                     2.8525215190773054e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1384715720020999e-01
1                                     -1.9286449555157503e-01
2                                      2.1977152178133430e-01
3                                     -2.1180021363039447e-01
4                                     -1.3720405235270050e-01
5                                     -1.1391772104667020e-01
6                                      1.5242457028224821e-01
7                                      1.5482975745293515e-01
8                                      1.5235438902249043e-01
9                                      1.4463510883231445e-01
10                                     1.5178176799355181e-01
11                                     3.2716968334122853e-02
12                                    -3.3145598665814191e-01
13                                     3.0240823989592902e-01
14                                     3.0906507452269794e-01
15                                     1.8184870484708693e-01
16                                    -1.7553128575097676e-01
17                                     4.7478480922694644e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8748220993923228e+00
1                                      3.9658881998722268e+00
2                                      3.4946372777611536e+00
3                                      3.9420571228142363e+00
4                                      3.9155289054887064e+00
5                                      3.8866956967997339e+00
6                                      9.6367290050569676e-01
7                                      9.6198978541618463e-01
8                                      9.6740163348883701e-01
9                                      9.7439863426286233e-01
10                                     9.6504770844389631e-01
11                                     3.9271574887360101e+00
12                                     3.2842714659193781e+00
13                                     9.2059899479657670e-01
14                                     9.1341508104550351e-01
15                                     9.9203499177914289e-01
16                                     1.0025484804413938e+00
17                                     1.8046627203183832e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8748220993918938e+00
1                                      3.9658881998720261e+00
2                                      3.4946372777610595e+00
3                                      3.9420571228137504e+00
4                                      3.9155289054884186e+00
5                                      3.8866956967994168e+00
6                                      9.6367290050561683e-01
7                                      9.6198978541616964e-01
8                                      9.6740163348883212e-01
9                                      9.7439863426275830e-01
10                                     9.6504770844388310e-01
11                                     3.9271574887361140e+00
12                                     3.2842714659193017e+00
13                                     9.2059899479656049e-01
14                                     9.1341508104550462e-01
15                                     9.9203499177914467e-01
16                                     1.0025484804413995e+00
17                                     1.8046627203184471e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 221
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670951511426754e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 221
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670951511426754e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837355509345400e+01
   &eCorr [&Type "Double"]      -3.8567907952425862e+00
   &eXC [&Type "Double"]      -9.2694146304587989e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 221
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7454490000000005e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.1811532598600002e+02
$End
$SCF_Timings
   &GeometryIndex 221
   &TOTAL [&Type "Double"]       1.0148263000000000e+01
   &PREP [&Type "Double"]       1.5516600000000000e+00
   &FOCK [&Type "Double"]       8.5264660000000010e+00
   &DENS [&Type "Double"]       1.1273099999999658e-01
   &ETOT [&Type "Double"]       7.0288999999999380e-02
   &POP [&Type "Double"]       7.1819699999999997e-01
   &TRAFO [&Type "Double"]       5.6086999999999776e-02
   &DIIS [&Type "Double"]       5.5238000000000120e-02
   &SOSCF [&Type "Double"]       3.6723100000000075e-01
   &XC [&Type "Double"]       1.7185499999999969e+00
   &FOCKSTART [&Type "Double"]       2.6600999999998765e-02
   &SOLV [&Type "Double"]       7.9505999999999943e-01
   &SOLV_INIT [&Type "Double"]       8.6624999999999952e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       1.1953199999999642e-01
   &INT_DENS [&Type "Double"]       1.1460399999998927e-01
   &INT_DENSIO [&Type "Double"]       2.2985072120000000e+03
   &INT_FUNC [&Type "Double"]       9.8510000000064935e-03
   &INT_POT [&Type "Double"]       1.2779799999999542e-01
   &INT_POTIO [&Type "Double"]       4.4210000000020067e-03
   &INT_SUM [&Type "Double"]       8.2180000000003695e-02
   &SPLITRIJ [&Type "Double"]       5.2527100000000004e-01
   &COSX [&Type "Double"]       5.4922139999999997e+00
$End
$VdW_Correction
   &GeometryIndex 221
   &vdW [&Type "Double"]      -3.5774490803213772e-02
$End
$Single_Point_Data
   &GeometryIndex 221
   &FinalEnergy [&Type "Double"]      -1.9671309256334787e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 221
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8808220810348726e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -5.7674382506565230e-06
1                                      4.0524344620031243e-05
2                                      1.0638306914875989e-05
3                                     -1.1007946308907697e-05
4                                     -3.0423113265533606e-05
5                                     -7.2426880105765231e-05
6                                      1.3352818944081026e-04
7                                      1.6625953021966896e-06
8                                     -1.3636447009459168e-04
9                                     -2.2932403188958271e-05
10                                    -4.4932044580498604e-05
11                                     2.0353288013739783e-05
12                                     5.4550224408326175e-05
13                                     2.9026549092752200e-05
14                                     3.1893920812341376e-05
15                                    -1.5998964246159567e-05
16                                     2.8497461953436219e-05
17                                     8.6203756332898086e-06
18                                    -9.8019309503603489e-07
19                                     9.8725007197269691e-06
20                                     1.3411313862573990e-05
21                                    -1.9789156747897360e-06
22                                     1.7148659149458545e-05
23                                     1.9802538254889916e-05
24                                     4.2582613577732994e-06
25                                    -8.3044007980091685e-06
26                                    -5.9922131249063064e-07
27                                    -2.7919484744571578e-06
28                                    -1.2599561793979629e-05
29                                     2.9308946916744801e-06
30                                    -4.7326895458101024e-06
31                                     1.9788326988270602e-05
32                                     1.8984551162418297e-05
33                                     3.2897633976838882e-03
34                                    -5.0765772343002039e-03
35                                    -1.1803028082841942e-02
36                                     2.8425684305079349e-04
37                                    -1.3126938676945099e-04
38                                    -9.0178509003871092e-05
39                                     7.9182337470157493e-05
40                                    -9.7922930226660852e-06
41                                     5.6544358225374554e-05
42                                     8.9839161641163919e-05
43                                     1.6257288957284821e-05
44                                    -6.2162396923154438e-06
45                                     8.8117384098397399e-05
46                                    -2.1636081595648702e-05
47                                    -1.7933721220225705e-04
48                                    -2.8833904943391013e-03
49                                     4.7644241696893803e-03
50                                     1.2053514646470767e-02
51                                    -1.0739150111690589e-03
52                                     4.0833192531362851e-04
53                                     5.1456327648619028e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 222
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574319266521    3.451712456481    3.015404880988
              C     -3.441520468865    4.929731043866    2.660258144709
              C     -1.207133355231    4.377621461710    3.962761735213
              C     -1.129637408272    2.301421207534    5.599866105525
              C     -3.265927608776    0.826604872529    5.944679163256
              C     -5.490608069249    1.398340207197    4.657554457029
              H     -7.300497264821    3.898934757385    2.015197968137
              H     -7.153749765585    0.240481266841    4.932818848186
              H     -3.493830088042    6.523836783903    1.378220856691
              H      0.589744305269    1.803783337207    6.591915010346
              H     -3.198566369005   -0.775284325107    7.213314456045
              C      0.950422251582    6.058256783667    3.576758235753
              N      2.879445914816    6.234717125562    5.331101578985
              H      2.838399322172    5.137410128112    6.894416137337
              H      3.741319500791    7.926253913148    5.556104311627
              H      0.600374128408    7.774341121719    2.523786319630
              H      2.025391182395    4.489119305458   -0.215405465188
              Cu     3.862587020495    4.521541150801    1.896235894053
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 222
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1381267226049552e-01
1                                     -1.9285308844423454e-01
2                                      2.1873567325678600e-01
3                                     -2.1163599389129661e-01
4                                     -1.3727676582284065e-01
5                                     -1.1400632891995954e-01
6                                      1.5242093016530189e-01
7                                      1.5483895657743907e-01
8                                      1.5237888625594587e-01
9                                      1.4462265182701506e-01
10                                     1.5178957057075526e-01
11                                     3.4216000405757008e-02
12                                    -3.3158216149694564e-01
13                                     3.0233445289571181e-01
14                                     3.0901567783565231e-01
15                                     1.8187510045833299e-01
16                                    -1.7549677176487610e-01
17                                     4.7443588235180911e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 222
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1939540508299995e-01
1                                     -7.3452076274021394e-02
2                                     -1.4327370274962359e-01
3                                     -8.3211824281232971e-02
4                                     -1.1964123696637596e-01
5                                     -1.0548423553079367e-01
6                                      1.5582698559021224e-01
7                                      1.5552334239469501e-01
8                                      1.6127660662667709e-01
9                                      1.5790125935761412e-01
10                                     1.5554975772466073e-01
11                                    -1.7771873595330501e-01
12                                     1.0193297505483478e-01
13                                     2.0616130753221651e-01
14                                     2.1514868287259459e-01
15                                     1.8101172908713081e-01
16                                    -8.6808765740760796e-02
17                                     4.1865333633830559e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 222
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4319189878482395e+00
1                                      1.3764976670416229e+00
2                                      9.7087436344215838e-01
3                                      1.3238692462633674e+00
4                                      9.6828743908151182e-01
5                                      1.2798168296746393e+00
6                                      1.0050268331010050e+00
7                                      1.4513240925332034e+00
8                                      9.6657210966914797e-01
9                                      1.3746343456376608e+00
10                                     9.6749762408004947e-01
11                                     9.6369646922869445e-01
12                                     1.1016317981054633e+00
13                                     9.6831415330414861e-01
14                                     1.5375440831952070e-01
15                                     6.2573444737921791e-01
16                                     8.8707119779088195e-01
17                                     8.8732561164697232e-01
18                                     2.9003185363652734e-01
19                                     7.8842578734590307e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138126722604929e+00
1                                      6.1928530884442390e+00
2                                      5.7812643267432184e+00
3                                      6.2116359938912993e+00
4                                      6.1372767658228442e+00
5                                      6.1140063289199631e+00
6                                      8.4757906983469833e-01
7                                      8.4516104342256138e-01
8                                      8.4762111374405369e-01
9                                      8.5537734817298483e-01
10                                     8.4821042942924496e-01
11                                     5.9657839995942421e+00
12                                     7.3315821614969447e+00
13                                     6.9766554710428808e-01
14                                     6.9098432216434813e-01
15                                     8.1812489954166667e-01
16                                     1.1754967717648761e+00
17                                     2.8525564117648191e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1381267226049285e-01
1                                     -1.9285308844423898e-01
2                                      2.1873567325678156e-01
3                                     -2.1163599389129928e-01
4                                     -1.3727676582284420e-01
5                                     -1.1400632891996310e-01
6                                      1.5242093016530167e-01
7                                      1.5483895657743862e-01
8                                      1.5237888625594631e-01
9                                      1.4462265182701517e-01
10                                     1.5178957057075504e-01
11                                     3.4216000405757896e-02
12                                    -3.3158216149694475e-01
13                                     3.0233445289571192e-01
14                                     3.0901567783565187e-01
15                                     1.8187510045833333e-01
16                                    -1.7549677176487610e-01
17                                     4.7443588235180911e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8747626638366022e+00
1                                      3.9656678205112037e+00
2                                      3.4963534961189442e+00
3                                      3.9417796571352781e+00
4                                      3.9155724938715561e+00
5                                      3.8867316058209171e+00
6                                      9.6367231109471607e-01
7                                      9.6198921925340297e-01
8                                      9.6737217241627427e-01
9                                      9.7439404757608972e-01
10                                     9.6504524500598032e-01
11                                     3.9254132748104258e+00
12                                     3.2845757133679783e+00
13                                     9.2066527456775082e-01
14                                     9.1346039587662942e-01
15                                     9.9179915181064593e-01
16                                     1.0025400511170814e+00
17                                     1.8042038240633786e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8747626638365995e+00
1                                      3.9656678205111540e+00
2                                      3.4963534961191689e+00
3                                      3.9417796571352390e+00
4                                      3.9155724938714993e+00
5                                      3.8867316058207795e+00
6                                      9.6367231109475227e-01
7                                      9.6198921925338954e-01
8                                      9.6737217241624407e-01
9                                      9.7439404757609660e-01
10                                     9.6504524500601807e-01
11                                     3.9254132748105217e+00
12                                     3.2845757133681062e+00
13                                     9.2066527456776970e-01
14                                     9.1346039587665095e-01
15                                     9.9179915181068301e-01
16                                     1.0025400511170994e+00
17                                     1.8042038240634000e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 222
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670951396368750e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 222
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670951396368750e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837453265274789e+01
   &eCorr [&Type "Double"]      -3.8567877422968153e+00
   &eXC [&Type "Double"]      -9.2694241007571605e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 222
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7459426000000002e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1813926223399994e+02
$End
$SCF_Timings
   &GeometryIndex 222
   &TOTAL [&Type "Double"]       1.4840839999999998e+01
   &PREP [&Type "Double"]       1.4059630000000001e+00
   &FOCK [&Type "Double"]       1.2476245000000000e+01
   &DENS [&Type "Double"]       7.8718999999999539e-02
   &ETOT [&Type "Double"]       4.8904000000001169e-02
   &POP [&Type "Double"]       8.2716399999999979e-01
   &TRAFO [&Type "Double"]       3.2491499999999895e-01
   &DIIS [&Type "Double"]       5.7483000000000395e-02
   &SOSCF [&Type "Double"]       3.0905700000000014e-01
   &XC [&Type "Double"]       6.1750200000000000e+00
   &FOCKSTART [&Type "Double"]       2.4931999999998400e-02
   &SOLV [&Type "Double"]       6.8233999999999773e-01
   &SOLV_INIT [&Type "Double"]       9.8843999999999932e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.0792000000001689e-01
   &INT_DENS [&Type "Double"]       1.0978399999998079e-01
   &INT_DENSIO [&Type "Double"]       2.6582346499999999e+03
   &INT_FUNC [&Type "Double"]       8.6569999999981384e-03
   &INT_POT [&Type "Double"]       1.1712300000001585e-01
   &INT_POTIO [&Type "Double"]       4.4499999999860762e-03
   &INT_SUM [&Type "Double"]       9.1969999999997665e-02
   &SPLITRIJ [&Type "Double"]       4.4580200000000003e-01
   &COSX [&Type "Double"]       5.2853939999999984e+00
$End
$VdW_Correction
   &GeometryIndex 222
   &vdW [&Type "Double"]      -3.5772247109429535e-02
$End
$Single_Point_Data
   &GeometryIndex 222
   &FinalEnergy [&Type "Double"]      -1.9671309118839845e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 222
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7477240680355264e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8775821437576113e+01
1                                      2.2085779939040386e+00
2                                     -5.8858675593660079e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6680541526039182e+01
1                                     -1.0162242326334106e+00
2                                      7.2042309972522682e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.0952799115369309e+00
1                                      1.1923537612706281e+00
2                                      1.3183634378862603e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 223
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.572688190989    3.450686221629    3.012830328235
              C     -3.439466427882    4.927954320475    2.657100423824
              C     -1.205499360238    4.376263839551    3.960502788787
              C     -1.128869460427    2.301252348924    5.599156211545
              C     -3.265579349166    0.827179468925    5.944549015598
              C     -5.489828848670    1.398487376314    4.656490124212
              H     -7.298534392180    3.897583798713    2.011905599306
              H     -7.153301916261    0.241213898551    4.932215038968
              H     -3.491116721239    6.521146834850    1.373900714581
              H      0.590163629836    1.803949036284    6.591977160023
              H     -3.198883306668   -0.773795997278    7.214373385369
              C      0.952514050961    6.056155501043    3.573820322360
              N      2.882796955513    6.233836031386    5.330496535845
              H      2.842259513257    5.137927442471    6.894806020234
              H      3.745328857916    7.925202765092    5.554256025163
              H      0.603305450441    7.771638458047    2.519589214129
              H      2.000637311305    4.502441190541   -0.190009204607
              Cu     3.858656166051    4.519700062494    1.897028934749
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 223
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1379379486608965e-01
1                                     -1.9305766703348759e-01
2                                      2.2124918539809357e-01
3                                     -2.1239220610814247e-01
4                                     -1.3714463627551332e-01
5                                     -1.1454957816323663e-01
6                                      1.5228999242121199e-01
7                                      1.5464375213778458e-01
8                                      1.5219205930641122e-01
9                                      1.4445648260948651e-01
10                                     1.5164091994509143e-01
11                                     2.9348058248928055e-02
12                                    -3.3338973739905420e-01
13                                     3.0214360463557255e-01
14                                     3.0871044418229088e-01
15                                     1.8217620904614740e-01
16                                    -1.7354936612122795e-01
17                                     4.7902627803594555e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 223
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1960457781833433e-01
1                                     -7.3843112621506002e-02
2                                     -1.4353799123395650e-01
3                                     -8.3582873150076509e-02
4                                     -1.1988197394104105e-01
5                                     -1.0596615350520810e-01
6                                      1.5575997764035854e-01
7                                      1.5543100451299519e-01
8                                      1.6119730841594093e-01
9                                      1.5784527238377533e-01
10                                     1.5548068280984217e-01
11                                    -1.7915118365229343e-01
12                                     1.0023171993322677e-01
13                                     2.0588525637638755e-01
14                                     2.1482484894596587e-01
15                                     1.8087603995426105e-01
16                                    -8.3218398488611234e-02
17                                     4.2125415343850747e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 223
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4321143901357551e+00
1                                      1.3765009137183220e+00
2                                      9.7088276979863630e-01
3                                      1.3243160764411839e+00
4                                      9.6834660312188092e-01
5                                      1.2803280686628233e+00
6                                      1.0016455523777699e+00
7                                      1.4508287886545257e+00
8                                      9.6671120082700757e-01
9                                      1.3750411667858422e+00
10                                     9.6756494414737060e-01
11                                     9.6377027471928478e-01
12                                     1.0994303595512189e+00
13                                     9.6906554352050067e-01
14                                     1.5878577899578789e-01
15                                     6.2924737654447782e-01
16                                     8.8729217816131745e-01
17                                     8.8756425127615368e-01
18                                     2.8915093962132132e-01
19                                     7.8527562169777809e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137937948660923e+00
1                                      6.1930576670334814e+00
2                                      5.7787508146019029e+00
3                                      6.2123922061081416e+00
4                                      6.1371446362755133e+00
5                                      6.1145495781632393e+00
6                                      8.4771000757878767e-01
7                                      8.4535624786221542e-01
8                                      8.4780794069358845e-01
9                                      8.5554351739051349e-01
10                                     8.4835908005490857e-01
11                                     5.9706519417510702e+00
12                                     7.3333897373990506e+00
13                                     6.9785639536442745e-01
14                                     6.9128955581770923e-01
15                                     8.1782379095385249e-01
16                                     1.1735493661212280e+00
17                                     2.8520973721964044e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1379379486609231e-01
1                                     -1.9305766703348137e-01
2                                      2.2124918539809713e-01
3                                     -2.1239220610814158e-01
4                                     -1.3714463627551332e-01
5                                     -1.1454957816323930e-01
6                                      1.5228999242121233e-01
7                                      1.5464375213778458e-01
8                                      1.5219205930641155e-01
9                                      1.4445648260948651e-01
10                                     1.5164091994509143e-01
11                                     2.9348058248929831e-02
12                                    -3.3338973739905065e-01
13                                     3.0214360463557255e-01
14                                     3.0871044418229077e-01
15                                     1.8217620904614751e-01
16                                    -1.7354936612122795e-01
17                                     4.7902627803595621e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8747834216789592e+00
1                                      3.9659343283460426e+00
2                                      3.4895858017324555e+00
3                                      3.9422257234606022e+00
4                                      3.9152691328808809e+00
5                                      3.8868359480668548e+00
6                                      9.6368883062024846e-01
7                                      9.6204144305623784e-01
8                                      9.6738955166485596e-01
9                                      9.7447537189852651e-01
10                                     9.6506822195055120e-01
11                                     3.9288453813346429e+00
12                                     3.2819597400245595e+00
13                                     9.2079335924723271e-01
14                                     9.1364131535763593e-01
15                                     9.9204319160796883e-01
16                                     1.0032206295500172e+00
17                                     1.8016832593695398e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8747834216788313e+00
1                                      3.9659343283459174e+00
2                                      3.4895858017322823e+00
3                                      3.9422257234607194e+00
4                                      3.9152691328808391e+00
5                                      3.8868359480670014e+00
6                                      9.6368883062022048e-01
7                                      9.6204144305625650e-01
8                                      9.6738955166485696e-01
9                                      9.7447537189855793e-01
10                                     9.6506822195048603e-01
11                                     3.9288453813344866e+00
12                                     3.2819597400245737e+00
13                                     9.2079335924723005e-01
14                                     9.1364131535764082e-01
15                                     9.9204319160792864e-01
16                                     1.0032206295500130e+00
17                                     1.8016832593694829e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 223
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670946253765444e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 223
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670946253765444e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838345643906067e+01
   &eCorr [&Type "Double"]      -3.8569474175540530e+00
   &eXC [&Type "Double"]      -9.2695293061460120e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 223
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7428951000000000e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.1752691655599995e+02
$End
$SCF_Timings
   &GeometryIndex 223
   &TOTAL [&Type "Double"]       1.0238688000000000e+01
   &PREP [&Type "Double"]       3.0598209999999999e+00
   &FOCK [&Type "Double"]       8.1727449999999955e+00
   &DENS [&Type "Double"]       9.5677000000002010e-02
   &ETOT [&Type "Double"]       5.9374000000000926e-02
   &POP [&Type "Double"]       7.0575499999999991e-01
   &TRAFO [&Type "Double"]       5.1452000000001163e-02
   &DIIS [&Type "Double"]       5.9472999999999665e-02
   &SOSCF [&Type "Double"]       3.7278799999999723e-01
   &XC [&Type "Double"]       1.6200250000000005e+00
   &FOCKSTART [&Type "Double"]       3.6447999999997815e-02
   &SOLV [&Type "Double"]       8.3405199999999979e-01
   &SOLV_INIT [&Type "Double"]       1.0418299999999991e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.1660299999999957e-01
   &INT_DENS [&Type "Double"]       1.1128999999998701e-01
   &INT_DENSIO [&Type "Double"]       2.8277333460000000e+03
   &INT_FUNC [&Type "Double"]       9.8870000000070846e-03
   &INT_POT [&Type "Double"]       1.1325400000000752e-01
   &INT_POTIO [&Type "Double"]       4.6080000000019439e-03
   &INT_SUM [&Type "Double"]       6.8399999999968486e-04
   &SPLITRIJ [&Type "Double"]       4.9666499999999880e-01
   &COSX [&Type "Double"]       5.2317660000000004e+00
$End
$VdW_Correction
   &GeometryIndex 223
   &vdW [&Type "Double"]      -3.5794589172658431e-02
$End
$Single_Point_Data
   &GeometryIndex 223
   &FinalEnergy [&Type "Double"]      -1.9671304199657170e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 223
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.9404161648676758e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.9381367800864427e-05
1                                      2.3817487361406924e-05
2                                      6.2398664699509973e-06
3                                     -5.2019949687578297e-05
4                                      3.3282264816305465e-05
5                                     -1.0106352980462231e-04
6                                      4.5333606218996215e-04
7                                      3.1101403608583945e-05
8                                     -3.5165918383407040e-04
9                                     -5.9581425753415986e-05
10                                    -1.3399544101719632e-04
11                                     1.0026301647992480e-04
12                                     1.2466798943512239e-04
13                                     4.0592225385700114e-05
14                                     5.9099723219586308e-05
15                                    -2.1927670866333116e-05
16                                     6.1834620787444919e-05
17                                    -3.1097100659445505e-05
18                                     3.7722832511987315e-06
19                                     4.3997211117088484e-06
20                                     9.7683159434924836e-06
21                                    -6.1651302093593870e-06
22                                     1.7691246655066208e-05
23                                     2.2354001651257225e-05
24                                     7.3606979259939996e-06
25                                    -1.2083364969524437e-05
26                                    -6.4835369837767248e-06
27                                    -3.3593758802004386e-06
28                                    -1.0706554883462883e-05
29                                    -3.7048330019779328e-07
30                                    -5.8741539907800866e-06
31                                     1.8931928025935042e-05
32                                     1.5667339449880067e-05
33                                     3.0754634962417106e-03
34                                    -5.2806782999333616e-03
35                                    -1.1937926635534711e-02
36                                     4.0141498990953867e-04
37                                    -1.7986378898356023e-04
38                                    -7.6934440863380435e-05
39                                     1.6205868552856940e-04
40                                    -5.9566402195181963e-06
41                                     6.5140634987255095e-05
42                                     1.5887257667115075e-04
43                                    -1.9924126279450378e-05
44                                    -2.3911422065688086e-05
45                                     2.3473997694741915e-04
46                                    -1.3012547919783021e-04
47                                    -3.8757398168118133e-04
48                                    -2.4938424087226829e-03
49                                     4.8405647281277355e-03
50                                     1.2719749824860925e-02
51                                    -1.9595355101600298e-03
52                                     7.0111780571228402e-04
53                                    -8.1262447483198197e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 224
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.573255421696    3.450956038752    3.014057448160
              C     -3.439963340136    4.928033992963    2.657591069199
              C     -1.205424777572    4.375882182254    3.959573155085
              C     -1.128640512886    2.301203121040    5.598344700310
              C     -3.265539982975    0.827343845527    5.944787741764
              C     -5.490154757013    1.398713574130    4.657646609350
              H     -7.299428564617    3.898144821963    2.013787675372
              H     -7.153687009100    0.241681970790    4.934058573092
              H     -3.491951252740    6.521173436158    1.374312884872
              H      0.590669930173    1.803874475591    6.590673335556
              H     -3.198554932481   -0.773433422456    7.214866927463
              C      0.953977105908    6.054974214760    3.571158278119
              N      2.881144904826    6.232928414746    5.329922263724
              H      2.837439332650    5.136821816342    6.893832665601
              H      3.741301120818    7.925094546206    5.555701375475
              H      0.604053474183    7.772192764404    2.520266512172
              H      2.006353817753    4.503658335217   -0.192473612805
              Cu     3.863554826466    4.519578469626    1.896881035813
$End
$SCF_Energy
   &GeometryIndex 224
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670946248937096e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 224
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670946248937096e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838413715190399e+01
   &eCorr [&Type "Double"]      -3.8569342892355687e+00
   &eXC [&Type "Double"]      -9.2695348004425966e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 224
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7439561999999993e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1759538713200004e+02
$End
$SCF_Timings
   &GeometryIndex 224
   &TOTAL [&Type "Double"]       9.2585999999999995e+00
   &PREP [&Type "Double"]       2.2584510000000000e+00
   &FOCK [&Type "Double"]       7.8756479999999991e+00
   &DENS [&Type "Double"]       9.4805000000002693e-02
   &ETOT [&Type "Double"]       5.3464000000001732e-02
   &TRAFO [&Type "Double"]       4.1448999999998293e-02
   &DIIS [&Type "Double"]       6.7450999999999706e-02
   &SOSCF [&Type "Double"]       2.9559399999999814e-01
   &XC [&Type "Double"]       1.9665290000000013e+00
   &FOCKSTART [&Type "Double"]       2.5854000000000710e-02
   &SOLV [&Type "Double"]       6.3516400000000095e-01
   &SOLV_INIT [&Type "Double"]       9.8828000000000138e-02
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.1805000000021000e-02
   &INT_DENS [&Type "Double"]       8.8004999999987010e-02
   &INT_DENSIO [&Type "Double"]       2.4345148110000000e+03
   &INT_FUNC [&Type "Double"]       6.8899999999909589e-03
   &INT_POT [&Type "Double"]       8.4439000000000597e-02
   &INT_POTIO [&Type "Double"]       3.5909999999970132e-03
   &INT_SUM [&Type "Double"]       9.1850000000001319e-02
   &SPLITRIJ [&Type "Double"]       4.4837599999999922e-01
   &COSX [&Type "Double"]       4.7441739999999992e+00
$End
$VdW_Correction
   &GeometryIndex 224
   &vdW [&Type "Double"]      -3.5789126475323021e-02
$End
$Single_Point_Data
   &GeometryIndex 224
   &FinalEnergy [&Type "Double"]      -1.9671304140201848e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 224
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.9353242723073986e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.3490158308883723e-07
1                                      4.2178125474242013e-06
2                                     -5.7429604247738903e-06
3                                     -5.0832838516383068e-05
4                                      2.9600796636554291e-05
5                                     -2.2746709000523712e-05
6                                      2.9290663491501152e-04
7                                     -2.9427325188806609e-05
8                                     -1.4878058126748889e-04
9                                     -4.2949774572393555e-05
10                                    -5.9169504621830625e-05
11                                     7.3546193046499539e-05
12                                     4.8341623046170893e-05
13                                     2.0018034739378214e-05
14                                     2.4244645985520372e-05
15                                    -1.0686912436764530e-05
16                                     3.1626464624341183e-05
17                                    -5.1235823829060993e-06
18                                    -1.6695397850760530e-06
19                                     1.9601706427173991e-06
20                                     5.7504504487724433e-06
21                                    -9.8475913141979940e-06
22                                     1.7538385664978381e-05
23                                     2.6008202251879557e-05
24                                     9.8390978784886648e-06
25                                    -8.4262710525724398e-06
26                                    -8.0188107274052026e-06
27                                    -8.2365869140473176e-06
28                                     1.2930694588453296e-05
29                                     4.0804616065093658e-06
30                                    -1.3535833602775507e-05
31                                     1.5436316251483544e-05
32                                     1.8197100906551929e-05
33                                     3.5253954168592101e-03
34                                    -5.1984008527264586e-03
35                                    -1.2000838111403610e-02
36                                     1.5153884177802532e-04
37                                    -1.8508685840923182e-04
38                                    -2.2166716313410067e-04
39                                     9.6857883813198352e-05
40                                     9.9987817034969848e-06
41                                    -3.4764554447121957e-06
42                                     7.4944123124245519e-05
43                                    -3.7237086779672772e-05
44                                    -5.4734361538823749e-05
45                                     2.3236946183357679e-04
46                                    -8.2738473486625294e-05
47                                    -1.9565152884203437e-04
48                                    -2.5657896696834183e-03
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51                                    -1.7284094540266273e-03
52                                     6.3601974021364432e-04
53                                    -3.4984433133705933e-05
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              H      0.603774975621    7.772333833607    2.520100337370
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                                                         0

0                                     -1.9670946512407706e+03
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                                                         0

0                                                        1
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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                                                         0

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              H      0.602751834027    7.771060685967    2.518326218617
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                                                         0

0                                     -1.9670946555136475e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$DFT_Energy
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17                                     3.6056144291605928e-05
18                                    -2.2510467009930510e-06
19                                     1.0221139315794370e-05
20                                     7.0561329327175357e-06
21                                    -1.0785978921714251e-05
22                                     2.1439928006654048e-05
23                                     2.3610894813561693e-05
24                                     7.0621740260514440e-07
25                                    -5.2500308801175469e-06
26                                    -1.0853060181489606e-05
27                                    -1.0549386881581469e-05
28                                    -1.8378913910161300e-05
29                                     1.6309838689056188e-05
30                                     1.9212699911900503e-06
31                                     1.8057601515391621e-05
32                                     2.4301852335826711e-05
33                                     3.7808142161291540e-03
34                                    -5.0851933178386573e-03
35                                    -1.2081563094452645e-02
36                                     2.4216480732898373e-04
37                                    -4.1753888456014384e-05
38                                     2.9979905900954937e-05
39                                    -3.2584865075446253e-05
40                                     1.2761715091497716e-05
41                                    -7.1570861128647631e-06
42                                    -3.0364090896324168e-05
43                                     4.2534188784770310e-06
44                                     5.8371392809477424e-07
45                                    -1.7401118342479799e-04
46                                     5.2859752387762597e-05
47                                     1.1529256103221547e-04
48                                    -3.2791559952225881e-03
49                                     4.7280043578214461e-03
50                                     1.1477748372482544e-02
51                                    -2.8400614922311157e-04
52                                     1.7922243298530542e-04
53                                     3.0096244328490064e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 228
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.576193882563    3.456243995418    3.021174913703
              C     -3.441298035917    4.929878954845    2.658553154945
              C     -1.204004762846    4.372688279402    3.953002499744
              C     -1.124573670212    2.295385658334    5.588081492468
              C     -3.262808735833    0.824814366122    5.940437163574
              C     -5.491126989842    1.402140363860    4.662243749400
              H     -7.305045090007    3.907861902553    2.027541419512
              H     -7.155957505160    0.248120883836    4.943338266395
              H     -3.495294965384    6.524829626691    1.377598041250
              H      0.598011839787    1.793406503795    6.572625516884
              H     -3.193777310115   -0.777959127692    7.207896892104
              C      0.956464144319    6.051300698639    3.564222071997
              N      2.873561805842    6.238692339272    5.332816471463
              H      2.818230650738    5.147685142517    6.899974853689
              H      3.725338049680    7.934728944635    5.561169745012
              H      0.601289354287    7.766315009712    2.511428925842
              H      2.022345126738    4.490832523044   -0.191818328777
              Cu     3.886733938050    4.511856533032    1.904701789116
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 228
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1382254213741838e-01
1                                     -1.9223946716885987e-01
2                                      2.1304790210009283e-01
3                                     -2.1211887078425828e-01
4                                     -1.3775062435540164e-01
5                                     -1.1436684187954604e-01
6                                      1.5230296357322159e-01
7                                      1.5464116333829958e-01
8                                      1.5223981033098510e-01
9                                      1.4507336903639789e-01
10                                     1.5161209304192491e-01
11                                     4.2583217779207594e-02
12                                    -3.3666867825203628e-01
13                                     3.0184909462606746e-01
14                                     3.0843716134105170e-01
15                                     1.8224213703162939e-01
16                                    -1.7378976103375976e-01
17                                     4.7672787341299028e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 228
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1957155772987171e-01
1                                     -7.4097692258067838e-02
2                                     -1.4371142136929205e-01
3                                     -8.3789283143604010e-02
4                                     -1.1984924695439414e-01
5                                     -1.0604516384750884e-01
6                                      1.5575657274371302e-01
7                                      1.5543982163273973e-01
8                                      1.6117006326817995e-01
9                                      1.5794282723083186e-01
10                                     1.5547232215523010e-01
11                                    -1.7775186891225925e-01
12                                     1.0000812645427004e-01
13                                     2.0574706773747198e-01
14                                     2.1462614680837222e-01
15                                     1.8050850406476504e-01
16                                    -8.2214078816924996e-02
17                                     4.2035886093691488e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 228
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4315152037908154e+00
1                                      1.3769492842005666e+00
2                                      9.7084149331379199e-01
3                                      1.3250637688827442e+00
4                                      9.6827436554291557e-01
5                                      1.2807689738837746e+00
6                                      1.0055286011859006e+00
7                                      1.4510421639193334e+00
8                                      9.6647223522943126e-01
9                                      1.3748457354326378e+00
10                                     9.6762592536079062e-01
11                                     9.6380327565181312e-01
12                                     1.0979821023588392e+00
13                                     9.6943215453361775e-01
14                                     1.5603768580402663e-01
15                                     6.1921159531629555e-01
16                                     8.8746915745200039e-01
17                                     8.8772282618813736e-01
18                                     2.8928479402994745e-01
19                                     7.8374903799027096e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138225421374184e+00
1                                      6.1922394671688625e+00
2                                      5.7869520978999027e+00
3                                      6.2121188707842521e+00
4                                      6.1377506243554070e+00
5                                      6.1143668418795514e+00
6                                      8.4769703642677874e-01
7                                      8.4535883666170042e-01
8                                      8.4776018966901501e-01
9                                      8.5492663096360211e-01
10                                     8.4838790695807509e-01
11                                     5.9574167822207871e+00
12                                     7.3366686782520381e+00
13                                     6.9815090537393210e-01
14                                     6.9156283865894819e-01
15                                     8.1775786296836994e-01
16                                     1.1737897610337598e+00
17                                     2.8523272126586996e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1382254213741838e-01
1                                     -1.9223946716886253e-01
2                                      2.1304790210009728e-01
3                                     -2.1211887078425207e-01
4                                     -1.3775062435540697e-01
5                                     -1.1436684187955137e-01
6                                      1.5230296357322126e-01
7                                      1.5464116333829958e-01
8                                      1.5223981033098499e-01
9                                      1.4507336903639789e-01
10                                     1.5161209304192491e-01
11                                     4.2583217779212923e-02
12                                    -3.3666867825203806e-01
13                                     3.0184909462606790e-01
14                                     3.0843716134105181e-01
15                                     1.8224213703163006e-01
16                                    -1.7378976103375976e-01
17                                     4.7672787341300449e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8746927717089115e+00
1                                      3.9635116523053489e+00
2                                      3.5042719151522101e+00
3                                      3.9412700096965176e+00
4                                      3.9156097928955598e+00
5                                      3.8866850363955940e+00
6                                      9.6368208798088806e-01
7                                      9.6204033032657255e-01
8                                      9.6734871792145860e-01
9                                      9.7429741800197966e-01
10                                     9.6511456183667343e-01
11                                     3.9173329583490535e+00
12                                     3.2823054641739127e+00
13                                     9.2103956323021341e-01
14                                     9.1390957275329321e-01
15                                     9.9111923975686145e-01
16                                     1.0026318851577329e+00
17                                     1.7930553776172076e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8746927717089035e+00
1                                      3.9635116523050842e+00
2                                      3.5042719151520592e+00
3                                      3.9412700096961268e+00
4                                      3.9156097928953217e+00
5                                      3.8866850363954617e+00
6                                      9.6368208798089694e-01
7                                      9.6204033032657987e-01
8                                      9.6734871792141153e-01
9                                      9.7429741800192027e-01
10                                     9.6511456183662570e-01
11                                     3.9173329583489593e+00
12                                     3.2823054641740281e+00
13                                     9.2103956323022818e-01
14                                     9.1390957275331086e-01
15                                     9.9111923975683625e-01
16                                     1.0026318851577167e+00
17                                     1.7930553776172999e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 228
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670946896504850e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 228
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670946896504850e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837144885804719e+01
   &eCorr [&Type "Double"]      -3.8567288698996265e+00
   &eXC [&Type "Double"]      -9.2693873755704345e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 228
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7416644999999996e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1798921301300004e+02
$End
$SCF_Timings
   &GeometryIndex 228
   &TOTAL [&Type "Double"]       7.0042200000000001e+00
   &PREP [&Type "Double"]       1.3934880000000001e+00
   &FOCK [&Type "Double"]       5.2371449999999999e+00
   &DENS [&Type "Double"]       6.0137999999999359e-02
   &ETOT [&Type "Double"]       4.1027099999999894e-01
   &POP [&Type "Double"]       8.4038199999999996e-01
   &TRAFO [&Type "Double"]       4.2882999999999782e-02
   &DIIS [&Type "Double"]       5.5695999999999746e-02
   &SOSCF [&Type "Double"]       2.7357400000000043e-01
   &XC [&Type "Double"]       9.7121299999999922e-01
   &FOCKSTART [&Type "Double"]       2.4249999999999883e-02
   &SOLV [&Type "Double"]       5.9055800000000014e-01
   &SOLV_INIT [&Type "Double"]       1.1122000000000010e-01
   &INT_BF [&Type "Double"]       6.7464000000002411e-02
   &INT_DENS [&Type "Double"]       6.5634999999999888e-02
   &INT_DENSIO [&Type "Double"]       1.0393559389999998e+03
   &INT_FUNC [&Type "Double"]       6.1609999999987508e-03
   &INT_POT [&Type "Double"]       7.4444999999993211e-02
   &INT_POTIO [&Type "Double"]       2.0159999999975753e-03
   &INT_SUM [&Type "Double"]       6.7099999999920001e-04
   &SPLITRIJ [&Type "Double"]       3.0397199999999991e-01
   &COSX [&Type "Double"]       3.7967170000000001e+00
$End
$VdW_Correction
   &GeometryIndex 228
   &vdW [&Type "Double"]      -3.5771187846584285e-02
$End
$Single_Point_Data
   &GeometryIndex 228
   &FinalEnergy [&Type "Double"]      -1.9671304608383316e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 228
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7445693920828766e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8887277141524901e+01
1                                      2.1662329358281656e+00
2                                     -5.8960473168944478e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6779645115713475e+01
1                                     -9.7435869287736221e-01
2                                      7.1883259945497908e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.1076320258114265e+00
1                                      1.1918742429508034e+00
2                                      1.2922786776553430e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 229
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574592976629    3.455230664423    3.018631572622
              C     -3.439277967380    4.928113184229    2.655419867690
              C     -1.202391328065    4.371327886025    3.950747091758
              C     -1.123808407127    2.295200119111    5.587360352864
              C     -3.262459514210    0.825374328038    5.940302756448
              C     -5.490360525543    1.402287892354    4.661196234688
              H     -7.303122790692    3.906534971232    2.024296341966
              H     -7.155519330161    0.248855376708    4.942756154862
              H     -3.492629044238    6.522160577453    1.373312833147
              H      0.598439369839    1.793543192606    6.572659575388
              H     -3.194079641080   -0.776495761798    7.208940376095
              C      0.958531382547    6.049197030550    3.561279278772
              N      2.876892300593    6.237815587892    5.332181239454
              H      2.822074524418    5.148198715898    6.900325648483
              H      3.729329872369    7.933686385212    5.559299203729
              H      0.604180557400    7.763617793480    2.507241258334
              H      1.997841753713    4.504166740126   -0.166363709111
              Cu     3.882845725808    4.510007914474    1.905402561133
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 229
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1377929608531456e-01
1                                     -1.9256897813811591e-01
2                                      2.1548958309270105e-01
3                                     -2.1287812105923010e-01
4                                     -1.3758136230620810e-01
5                                     -1.1496410637569543e-01
6                                      1.5216127942161473e-01
7                                      1.5444894104677553e-01
8                                      1.5205366439367662e-01
9                                      1.4492016693375831e-01
10                                     1.5148712076348070e-01
11                                     3.7762239477651782e-02
12                                    -3.3847528071423572e-01
13                                     3.0167360377102748e-01
14                                     3.0814753085284774e-01
15                                     1.8259781171483569e-01
16                                    -1.7168657202355675e-01
17                                     4.8119177523388501e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 229
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1977997466786849e-01
1                                     -7.4495749788938248e-02
2                                     -1.4396151280223002e-01
3                                     -8.4157851276161821e-02
4                                     -1.2008550716237032e-01
5                                     -1.0654710009118240e-01
6                                      1.5569316706503511e-01
7                                      1.5535276654812524e-01
8                                      1.6109430701711680e-01
9                                      1.5788897455420781e-01
10                                     1.5540670138884760e-01
11                                    -1.7923764853160673e-01
12                                     9.8284700275317327e-02
13                                     2.0548004363389083e-01
14                                     2.1431079440951373e-01
15                                     1.8037678565076309e-01
16                                    -7.8493955928319092e-02
17                                     4.2287105970574501e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 229
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4315874434507840e+00
1                                      1.3768874371043922e+00
2                                      9.7091317390171727e-01
3                                      1.3254612412758437e+00
4                                      9.6836041031702225e-01
5                                      1.2813151834266201e+00
6                                      1.0023081267680620e+00
7                                      1.4505639393680567e+00
8                                      9.6659156559882564e-01
9                                      1.3752739280504740e+00
10                                     9.6766163814096373e-01
11                                     9.6389713061025195e-01
12                                     1.0957853350704509e+00
13                                     9.7012832344104527e-01
14                                     1.6117165320908300e-01
15                                     6.2256153116865320e-01
16                                     8.8768359107390571e-01
17                                     8.8795432012594189e-01
18                                     2.8838375471159572e-01
19                                     7.8046490250429690e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137792960853155e+00
1                                      6.1925689781381097e+00
2                                      5.7845104169072963e+00
3                                      6.2128781210592319e+00
4                                      6.1375813623062081e+00
5                                      6.1149641063756972e+00
6                                      8.4783872057838572e-01
7                                      8.4555105895322435e-01
8                                      8.4794633560632371e-01
9                                      8.5507983306624202e-01
10                                     8.4851287923651952e-01
11                                     5.9622377605223482e+00
12                                     7.3384752807142313e+00
13                                     6.9832639622897230e-01
14                                     6.9185246914715215e-01
15                                     8.1740218828516464e-01
16                                     1.1716865720235565e+00
17                                     2.8518808224766097e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1377929608531545e-01
1                                     -1.9256897813810969e-01
2                                      2.1548958309270372e-01
3                                     -2.1287812105923187e-01
4                                     -1.3758136230620810e-01
5                                     -1.1496410637569721e-01
6                                      1.5216127942161428e-01
7                                      1.5444894104677565e-01
8                                      1.5205366439367629e-01
9                                      1.4492016693375798e-01
10                                     1.5148712076348048e-01
11                                     3.7762239477651782e-02
12                                    -3.3847528071423127e-01
13                                     3.0167360377102770e-01
14                                     3.0814753085284785e-01
15                                     1.8259781171483536e-01
16                                    -1.7168657202355653e-01
17                                     4.8119177523390277e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8745345990066671e+00
1                                      3.9637037730507032e+00
2                                      3.4977156245581744e+00
3                                      3.9417504505645233e+00
4                                      3.9152851058356051e+00
5                                      3.8868109088796530e+00
6                                      9.6369841989976668e-01
7                                      9.6209038612015396e-01
8                                      9.6736939173017200e-01
9                                      9.7437409198113889e-01
10                                     9.6512820258666410e-01
11                                     3.9208154484482289e+00
12                                     3.2796469986607342e+00
13                                     9.2115870809750533e-01
14                                     9.1407674982111431e-01
15                                     9.9131787762196111e-01
16                                     1.0033155413728250e+00
17                                     1.7902673741658433e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8745345990065365e+00
1                                      3.9637037730506712e+00
2                                      3.4977156245582375e+00
3                                      3.9417504505647205e+00
4                                      3.9152851058355953e+00
5                                      3.8868109088796814e+00
6                                      9.6369841989972505e-01
7                                      9.6209038612014341e-01
8                                      9.6736939173016756e-01
9                                      9.7437409198115699e-01
10                                     9.6512820258664500e-01
11                                     3.9208154484482769e+00
12                                     3.2796469986608123e+00
13                                     9.2115870809750255e-01
14                                     9.1407674982111919e-01
15                                     9.9131787762200152e-01
16                                     1.0033155413728425e+00
17                                     1.7902673741658148e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 229
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670941415683021e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 229
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670941415683021e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838192022034761e+01
   &eCorr [&Type "Double"]      -3.8568931608864419e+00
   &eXC [&Type "Double"]      -9.2695085182921204e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 229
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7384301000000006e-02
   &NPoints [&Type "Integer"] 1640
   &SurfaceArea [&Type "Double"]       6.1740710430000001e+02
$End
$SCF_Timings
   &GeometryIndex 229
   &TOTAL [&Type "Double"]       2.1918838999999998e+01
   &PREP [&Type "Double"]       1.7479259999999999e+00
   &FOCK [&Type "Double"]       2.0203807999999999e+01
   &DENS [&Type "Double"]       1.1693899999999857e-01
   &ETOT [&Type "Double"]       7.1038000000002377e-02
   &POP [&Type "Double"]       2.7883819999999986e+00
   &TRAFO [&Type "Double"]       4.4250000000001677e-02
   &DIIS [&Type "Double"]       5.5229000000000195e-02
   &SOSCF [&Type "Double"]       4.8472200000000143e-01
   &XC [&Type "Double"]       8.5743769999999984e+00
   &FOCKSTART [&Type "Double"]       3.3357000000001191e-02
   &SOLV [&Type "Double"]       1.3602109999999978e+00
   &SOLV_INIT [&Type "Double"]       1.1626099999999995e-01
   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_PREP [&Type "Double"]       1.9999999989472883e-06
   &INT_BF [&Type "Double"]       1.3250900000002952e-01
   &INT_DENS [&Type "Double"]       1.1979399999998508e-01
   &INT_DENSIO [&Type "Double"]       4.2213199189999987e+03
   &INT_FUNC [&Type "Double"]       1.1763000000012180e-02
   &INT_POT [&Type "Double"]       1.1340699999999915e-01
   &INT_POTIO [&Type "Double"]       6.1720000000033970e-03
   &INT_SUM [&Type "Double"]       9.1398999999999120e-02
   &SPLITRIJ [&Type "Double"]       6.2194799999999617e-01
   &COSX [&Type "Double"]       6.3160160000000030e+00
$End
$VdW_Correction
   &GeometryIndex 229
   &vdW [&Type "Double"]      -3.5793321660801070e-02
$End
$Single_Point_Data
   &GeometryIndex 229
   &FinalEnergy [&Type "Double"]      -1.9671299348899629e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 229
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.9045615842213967e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.3771907726131117e-05
1                                      2.4544254687551496e-05
2                                      1.3360760963500052e-05
3                                     -7.3063640187397399e-06
4                                      4.1785209894968641e-05
5                                     -9.9288059989410075e-05
6                                      2.2567821836173792e-04
7                                      1.2301210955858969e-04
8                                     -3.1617657875787804e-04
9                                     -9.0001083514733033e-06
10                                    -8.5006376129355627e-05
11                                     6.6834942366170928e-05
12                                     9.3565574793690010e-05
13                                     2.9019179845943992e-05
14                                     6.8317955645827883e-05
15                                    -2.0681347729636034e-05
16                                     5.5137276736360984e-05
17                                    -2.3788236047285244e-05
18                                     5.2240553947665355e-06
19                                     9.5006944585081761e-06
20                                     8.2897748959662155e-06
21                                    -9.4766931777356045e-06
22                                     2.3139654881684942e-05
23                                     2.0732605423657460e-05
24                                    -5.5323658470590687e-07
25                                    -1.4594664187442366e-05
26                                    -1.1025232475779198e-05
27                                    -6.0044487830462532e-06
28                                    -3.2384374373015980e-05
29                                     6.6179950364182185e-06
30                                     5.0744698444613032e-06
31                                     2.3117938208215777e-05
32                                     2.1529026980278909e-05
33                                     3.1210598180316236e-03
34                                    -5.2873067143108009e-03
35                                    -1.2027486063157046e-02
36                                     5.6972690081911201e-04
37                                    -7.5740872022838626e-05
38                                     1.5398022766974329e-04
39                                     9.2602890096687957e-05
40                                    -1.0810452846515833e-06
41                                     7.6966579218134320e-05
42                                     1.1042744164811941e-04
43                                     4.0296320146487982e-06
44                                     3.0792681119296136e-05
45                                    -4.3637207108012315e-05
46                                    -9.5127924131303300e-05
47                                    -2.7479196239364766e-04
48                                    -2.9763546204392365e-03
49                                     4.8167080850163935e-03
50                                     1.2089575038430021e-02
51                                    -1.1165735842245587e-03
52                                     4.4124752730705699e-04
53                                     1.9555835908269075e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 230
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574808279955    3.454938485219    3.019138935927
              C     -3.439690972130    4.928185212124    2.656054569100
              C     -1.202472092281    4.371409601677    3.950648840463
              C     -1.124006611433    2.295843232234    5.587751369979
              C     -3.262604111762    0.825739159674    5.940918698611
              C     -5.490464773241    1.402052890919    4.661737896776
              H     -7.303381414650    3.906025345720    2.024742218165
              H     -7.155487488056    0.248433374112    4.943374302098
              H     -3.493208204507    6.522076201093    1.373736330970
              H      0.598223607127    1.794807756943    6.573359304656
              H     -3.194164208713   -0.775815556350    7.209966166576
              C      0.959536595763    6.048666544351    3.559629288823
              N      2.875695225490    6.236379383653    5.331283637610
              H      2.818817171415    5.146234668786    6.898790569723
              H      3.727158861762    7.932389302852    5.559838618481
              H      0.605885730610    7.764623959565    2.508233902192
              H      2.001423832940    4.507056015909   -0.168710102748
              Cu     3.885441093180    4.509777019532    1.904494090919
$End
$SCF_Energy
   &GeometryIndex 230
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670940924972369e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 230
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670940924972369e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838452813976758e+01
   &eCorr [&Type "Double"]      -3.8568991523698930e+00
   &eXC [&Type "Double"]      -9.2695351966346649e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 230
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7396490000000002e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1743683260000000e+02
$End
$SCF_Timings
   &GeometryIndex 230
   &TOTAL [&Type "Double"]       6.3997469999999996e+00
   &PREP [&Type "Double"]       1.5332740000000000e+00
   &FOCK [&Type "Double"]       4.6458530000000007e+00
   &DENS [&Type "Double"]       7.3266999999999527e-02
   &ETOT [&Type "Double"]       4.2063999999999435e-02
   &POP [&Type "Double"]       1.0000000001397780e-06
   &TRAFO [&Type "Double"]       3.9714000000000027e-02
   &DIIS [&Type "Double"]       6.0960000000000125e-02
   &SOSCF [&Type "Double"]       1.9156600000000035e-01
   &XC [&Type "Double"]       9.6028800000000203e-01
   &FOCKSTART [&Type "Double"]       2.8728000000000753e-02
   &SOLV [&Type "Double"]       4.3561499999999942e-01
   &SOLV_INIT [&Type "Double"]       9.4793000000000127e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       4.3130000000000557e-02
   &INT_DENS [&Type "Double"]       4.3975000000000097e-02
   &INT_DENSIO [&Type "Double"]       9.4290031299999964e+02
   &INT_FUNC [&Type "Double"]       4.3249999999988020e-03
   &INT_POT [&Type "Double"]       4.5004000000000932e-02
   &INT_POTIO [&Type "Double"]       1.9199999999965911e-03
   &INT_SUM [&Type "Double"]       1.0190000000007693e-03
   &SPLITRIJ [&Type "Double"]       3.1421599999999983e-01
   &COSX [&Type "Double"]       3.5542819999999997e+00
$End
$VdW_Correction
   &GeometryIndex 230
   &vdW [&Type "Double"]      -3.5790153237590425e-02
$End
$Single_Point_Data
   &GeometryIndex 230
   &FinalEnergy [&Type "Double"]      -1.9671298826504744e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 230
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.9017435572223514e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -9.7524767101578097e-06
1                                     -5.9082523577667161e-06
2                                      2.1135520452562808e-06
3                                     -1.8622552056194635e-05
4                                      4.5990313754195624e-05
5                                     -9.4871139873957882e-06
6                                      1.4657312268717628e-04
7                                      3.8898348629168956e-05
8                                     -1.3390074209711201e-04
9                                     -1.9531571413918068e-05
10                                    -3.3252720721134248e-05
11                                     5.7877899039665700e-05
12                                     2.6538298537349622e-05
13                                     1.1235014225798175e-05
14                                     2.9407834774977724e-05
15                                    -6.3735124401547100e-06
16                                     3.4671223399783489e-05
17                                    -3.1523042604920178e-06
18                                     6.5706050032219047e-07
19                                     4.7811856840814196e-06
20                                     4.4858286868048952e-06
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0                                     -1.9670941667691779e+03
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                                                         0

0                                                        1
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              H      3.723025549742    7.932273084116    5.561600126525
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              H      2.006177707912    4.507512617356   -0.170479987006
              Cu     3.892137349700    4.509423244218    1.903530622404
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                                                         0

0                                     -1.9670941546157048e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$Single_Point_Data
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              H      0.606368651627    7.765976158639    2.509410846919
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              Cu     3.896333909571    4.508058674384    1.903051469085
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$DFT_Energy
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   &vdW [&Type "Double"]      -3.5777936660126783e-02
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   &GeometryIndex 233
   &FinalEnergy [&Type "Double"]      -1.9671299413764448e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 233
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8682062073862180e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      9.7665303528571452e-06
1                                      1.8558276213587153e-05
2                                     -2.4797264743168482e-06
3                                      1.5992387666317930e-05
4                                     -4.5625060587077304e-05
5                                      3.1703959065121026e-05
6                                     -2.0286905090412938e-04
7                                     -5.9283319424675385e-05
8                                      1.7017397429952807e-04
9                                      1.6362369626208727e-05
10                                     7.8608925128637410e-05
11                                    -4.2250437449891005e-05
12                                    -6.1676427389068076e-05
13                                     9.3491257525373113e-06
14                                    -2.2263065892534173e-06
15                                    -4.5870580132172925e-06
16                                    -1.7773924578010948e-05
17                                     4.3216760982509403e-05
18                                    -2.0386375612558476e-06
19                                     8.9619968658971323e-06
20                                     6.6257635505972729e-06
21                                    -6.6903894591857182e-06
22                                     1.9333690079623449e-05
23                                     2.1911677475185422e-05
24                                     6.5672669249271687e-06
25                                    -1.3030195703486215e-06
26                                    -1.1424779494075249e-05
27                                     2.5431400973929211e-06
28                                     1.0813686616033106e-05
29                                     1.3395803428479158e-05
30                                    -1.4101652857554699e-05
31                                     2.1806902961171736e-05
32                                     2.3037814594351828e-05
33                                     3.7492237535835613e-03
34                                    -4.9196000967183622e-03
35                                    -1.1973900482031506e-02
36                                     1.8203511639020811e-05
37                                    -9.6698800766892832e-05
38                                    -2.0256783355003023e-04
39                                    -4.2832806329781833e-05
40                                     5.5803760689728893e-06
41                                    -3.5341561096968624e-06
42                                    -3.1154313413851519e-05
43                                     1.9253261626592759e-05
44                                    -1.3703917933109136e-05
45                                    -2.2421119442607342e-05
46                                     6.7922087078854806e-05
47                                     1.3504616249565332e-04
48                                    -3.2351978739964867e-03
49                                     4.7450082490736725e-03
50                                     1.1581243290700528e-02
51                                    -1.9508977087470724e-04
52                                     1.3508725783544520e-04
53                                     2.2573238201670513e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 234
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.575839785060    3.455935973207    3.021050071472
              C     -3.440196053746    4.927883288326    2.655695471991
              C     -1.202458624466    4.370553948621    3.948788286855
              C     -1.123122961228    2.294775939079    5.585178282315
              C     -3.262155037430    0.825611162856    5.940478539086
              C     -5.491038677314    1.403036413437    4.663717206230
              H     -7.305105877970    3.907998423538    2.028300669001
              H     -7.156342043917    0.250237066577    4.947013930827
              H     -3.494144229024    6.521806596908    1.373413278061
              H      0.599951863337    1.792775825839    6.568917280046
              H     -3.193140833760   -0.776025785587    7.209396768604
              C      0.960262432311    6.047960112518    3.557737855857
              N      2.872056118872    6.237185937865    5.332171140481
              H      2.811909627472    5.146878530451    6.899446505486
              H      3.721603874555    7.933934247391    5.562316180486
              H      0.605582002606    7.764879123810    2.508298217763
              H      2.005795444191    4.506835966755   -0.169781886290
              Cu     3.898276722131    4.506559826422    1.902850840050
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 234
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1381038223549922e-01
1                                     -1.9223742281976985e-01
2                                      2.1033964332402455e-01
3                                     -2.1251637544598267e-01
4                                     -1.3795962782663640e-01
5                                     -1.1480017663838815e-01
6                                      1.5215964169221086e-01
7                                      1.5446467358694393e-01
8                                      1.5205794984496301e-01
9                                      1.4492934869302276e-01
10                                     1.5149106123846034e-01
11                                     4.7401816403051633e-02
12                                    -3.3993033044751186e-01
13                                     3.0150021582031694e-01
14                                     3.0801977552127924e-01
15                                     1.8319320721309829e-01
16                                    -1.7234363583876178e-01
17                                     4.7804061791500629e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 234
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1973432757207103e-01
1                                     -7.4613142727417703e-02
2                                     -1.4396513187734961e-01
3                                     -8.4306737870102566e-02
4                                     -1.2005016776316868e-01
5                                     -1.0653047168466401e-01
6                                      1.5568794320467161e-01
7                                      1.5535959657340792e-01
8                                      1.6108672076140740e-01
9                                      1.5786179013649115e-01
10                                     1.5540321049373107e-01
11                                    -1.7805637290672749e-01
12                                     9.8597716077491349e-02
13                                     2.0538381695373809e-01
14                                     2.1426286568712583e-01
15                                     1.8014830975022011e-01
16                                    -7.8309959067442980e-02
17                                     4.2177434183054885e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 234
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4314868823854727e+00
1                                      1.3768854239862813e+00
2                                      9.7089941638889343e-01
3                                      1.3258565637904132e+00
4                                      9.6835887286331812e-01
5                                      1.2818328325036066e+00
6                                      1.0049383093431046e+00
7                                      1.4504618726850229e+00
8                                      9.6655046980475157e-01
9                                      1.3754974992721332e+00
10                                     9.6761204779055654e-01
11                                     9.6388045962317470e-01
12                                     1.0964065166652857e+00
13                                     9.6998667012062578e-01
14                                     1.5768607098187976e-01
15                                     6.1353969287242749e-01
16                                     8.8776763500303679e-01
17                                     8.8801101722817632e-01
18                                     2.8775651133450630e-01
19                                     7.8062201715527524e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138103822354921e+00
1                                      6.1922374228197663e+00
2                                      5.7896603566759781e+00
3                                      6.2125163754459765e+00
4                                      6.1379596278266328e+00
5                                      6.1148001766383988e+00
6                                      8.4784035830778881e-01
7                                      8.4553532641305618e-01
8                                      8.4794205015503732e-01
9                                      8.5507065130697701e-01
10                                     8.4850893876153921e-01
11                                     5.9525981835969466e+00
12                                     7.3399303304475101e+00
13                                     6.9849978417968273e-01
14                                     6.9198022447872087e-01
15                                     8.1680679278690138e-01
16                                     1.1723436358387618e+00
17                                     2.8521959382084994e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1381038223549211e-01
1                                     -1.9223742281976630e-01
2                                      2.1033964332402189e-01
3                                     -2.1251637544597646e-01
4                                     -1.3795962782663285e-01
5                                     -1.1480017663839881e-01
6                                      1.5215964169221119e-01
7                                      1.5446467358694382e-01
8                                      1.5205794984496268e-01
9                                      1.4492934869302299e-01
10                                     1.5149106123846079e-01
11                                     4.7401816403053409e-02
12                                    -3.3993033044751009e-01
13                                     3.0150021582031727e-01
14                                     3.0801977552127913e-01
15                                     1.8319320721309862e-01
16                                    -1.7234363583876178e-01
17                                     4.7804061791500629e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8745003516875469e+00
1                                      3.9629499971882938e+00
2                                      3.5084861815080615e+00
3                                      3.9411641978170548e+00
4                                      3.9156646443422121e+00
5                                      3.8868094935390793e+00
6                                      9.6369991021744839e-01
7                                      9.6209587039287991e-01
8                                      9.6736752908108026e-01
9                                      9.7440947796046939e-01
10                                     9.6513877433475914e-01
11                                     3.9103646620793988e+00
12                                     3.2806129235743047e+00
13                                     9.2129863923320787e-01
14                                     9.1420720880923056e-01
15                                     9.8997461722694147e-01
16                                     1.0030300458120989e+00
17                                     1.7828333710814590e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8745003516875753e+00
1                                      3.9629499971884332e+00
2                                      3.5084861815081112e+00
3                                      3.9411641978170655e+00
4                                      3.9156646443422787e+00
5                                      3.8868094935392978e+00
6                                      9.6369991021741330e-01
7                                      9.6209587039290512e-01
8                                      9.6736752908112933e-01
9                                      9.7440947796047461e-01
10                                     9.6513877433477546e-01
11                                     3.9103646620793917e+00
12                                     3.2806129235741484e+00
13                                     9.2129863923318556e-01
14                                     9.1420720880922568e-01
15                                     9.8997461722697233e-01
16                                     1.0030300458120727e+00
17                                     1.7828333710813240e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 234
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670941334917982e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 234
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670941334917982e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837973808578028e+01
   &eCorr [&Type "Double"]      -3.8567615037202918e+00
   &eXC [&Type "Double"]      -9.2694735312298320e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 234
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7387875999999998e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1768483941700003e+02
$End
$SCF_Timings
   &GeometryIndex 234
   &TOTAL [&Type "Double"]       7.2674210000000006e+00
   &PREP [&Type "Double"]       2.2357589999999998e+00
   &FOCK [&Type "Double"]       5.5305540000000004e+00
   &DENS [&Type "Double"]       7.6097999999999999e-02
   &ETOT [&Type "Double"]       4.6002000000001431e-02
   &POP [&Type "Double"]       6.6393900000000095e-01
   &TRAFO [&Type "Double"]       4.9508000000001218e-02
   &DIIS [&Type "Double"]       4.9360000000000070e-02
   &SOSCF [&Type "Double"]       2.0092000000000176e-01
   &XC [&Type "Double"]       1.1124330000000007e+00
   &FOCKSTART [&Type "Double"]       2.3449999999999527e-02
   &SOLV [&Type "Double"]       4.9209199999999953e-01
   &SOLV_INIT [&Type "Double"]       9.5129000000000019e-02
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       6.6085000000000171e-02
   &INT_DENS [&Type "Double"]       6.7877000000009513e-02
   &INT_DENSIO [&Type "Double"]       1.4720042530000001e+03
   &INT_FUNC [&Type "Double"]       5.6049999999876476e-03
   &INT_POT [&Type "Double"]       7.1025000000000116e-02
   &INT_POTIO [&Type "Double"]       2.7550000000089447e-03
   &INT_SUM [&Type "Double"]       1.1470000000000091e-03
   &SPLITRIJ [&Type "Double"]       3.4369199999999989e-01
   &COSX [&Type "Double"]       4.4563749999999986e+00
$End
$VdW_Correction
   &GeometryIndex 234
   &vdW [&Type "Double"]      -3.5776041120459838e-02
$End
$Single_Point_Data
   &GeometryIndex 234
   &FinalEnergy [&Type "Double"]      -1.9671299095329186e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 234
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7441067762338038e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.8954865667653269e+01
1                                      2.1346543392405950e+00
2                                     -5.9385010593290390e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6828890543203908e+01
1                                     -9.4882710834654560e-01
2                                      7.2050576305349807e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.1259751244493614e+00
1                                      1.1858272308940494e+00
2                                      1.2665565712059417e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 235
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574275487433    3.454933548270    3.018537454308
              C     -3.438216631892    4.926129066650    2.652580637482
              C     -1.200872255088    4.369197714089    3.946525736882
              C     -1.122366942804    2.294585968587    5.584435858099
              C     -3.261811242588    0.826166278891    5.940335369615
              C     -5.490291320006    1.403186827675    4.662687056034
              H     -7.303230599376    3.906688079818    2.025106140208
              H     -7.155919862460    0.250973949837    4.946458776117
              H     -3.491532533497    6.519155225788    1.369156653215
              H      0.600380735150    1.792902201753    6.568909302692
              H     -3.193434984057   -0.774573499091    7.210420710300
              C      0.962298685901    6.045860696732    3.554775542537
              N      2.875370633968    6.236307644788    5.331494178805
              H      2.815745776154    5.147381279815    6.899750312899
              H      3.725576225925    7.932894042778    5.560404605167
              H      0.608427044158    7.762192788303    2.504102336695
              H      1.981637273763    4.520133452454   -0.144166541463
              Cu     3.894409445743    4.504707330876    1.903474508730
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 235
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1384024761939848e-01
1                                     -1.9248187059950261e-01
2                                      2.1249959887190251e-01
3                                     -2.1310609883541964e-01
4                                     -1.3789665753340952e-01
5                                     -1.1532931131327206e-01
6                                      1.5201570138946097e-01
7                                      1.5428013941865593e-01
8                                      1.5186816336923625e-01
9                                      1.4478550382666655e-01
10                                     1.5134615975829036e-01
11                                     4.2691192354888052e-02
12                                    -3.4172628645891479e-01
13                                     3.0130175274685778e-01
14                                     3.0770674956060873e-01
15                                     1.8356277051137027e-01
16                                    -1.7022742088212550e-01
17                                     4.8255016143408724e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 235
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1995402683232026e-01
1                                     -7.5032260084637592e-02
2                                     -1.4422484303603156e-01
3                                     -8.4677409549049898e-02
4                                     -1.2029978220560977e-01
5                                     -1.0704036255710303e-01
6                                      1.5562543446067068e-01
7                                      1.5527230074229725e-01
8                                      1.6101151097607025e-01
9                                      1.5780835984887720e-01
10                                     1.5533845715337591e-01
11                                    -1.7953228702107449e-01
12                                     9.6905459756957413e-02
13                                     2.0510333562822669e-01
14                                     2.1393309365024582e-01
15                                     1.8000195923173778e-01
16                                    -7.4523259629058369e-02
17                                     4.2428431946638057e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 235
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4316040598675093e+00
1                                      1.3768124710722689e+00
2                                      9.7097133975321870e-01
3                                      1.3262392539110477e+00
4                                      9.6844056914731980e-01
5                                      1.2823490483245881e+00
6                                      1.0017553159924488e+00
7                                      1.4499551649876530e+00
8                                      9.6666431948282439e-01
9                                      1.3758659064194372e+00
10                                     9.6770180839124920e-01
11                                     9.6396588124829008e-01
12                                     1.0941928114154724e+00
13                                     9.7069526589605970e-01
14                                     1.6294108625681430e-01
15                                     6.1675229914559704e-01
16                                     8.8799661459820445e-01
17                                     8.8826058316741263e-01
18                                     2.8683131477976725e-01
19                                     7.7720413787569331e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138402476193967e+00
1                                      6.1924818705995035e+00
2                                      5.7875004011280957e+00
3                                      6.2131060988354196e+00
4                                      6.1378966575334042e+00
5                                      6.1153293113132738e+00
6                                      8.4798429861053926e-01
7                                      8.4571986058134385e-01
8                                      8.4813183663076386e-01
9                                      8.5521449617333412e-01
10                                     8.4865384024170964e-01
11                                     5.9573088076451146e+00
12                                     7.3417262864589166e+00
13                                     6.9869824725314200e-01
14                                     6.9229325043939127e-01
15                                     8.1643722948862907e-01
16                                     1.1702274208821257e+00
17                                     2.8517449838565955e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1384024761939671e-01
1                                     -1.9248187059950350e-01
2                                      2.1249959887190428e-01
3                                     -2.1310609883541964e-01
4                                     -1.3789665753340419e-01
5                                     -1.1532931131327384e-01
6                                      1.5201570138946074e-01
7                                      1.5428013941865615e-01
8                                      1.5186816336923614e-01
9                                      1.4478550382666588e-01
10                                     1.5134615975829036e-01
11                                     4.2691192354885388e-02
12                                    -3.4172628645891656e-01
13                                     3.0130175274685800e-01
14                                     3.0770674956060873e-01
15                                     1.8356277051137093e-01
16                                    -1.7022742088212572e-01
17                                     4.8255016143404461e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8744370229875198e+00
1                                      3.9630773105846320e+00
2                                      3.5022325440248760e+00
3                                      3.9414420671933588e+00
4                                      3.9153747684877853e+00
5                                      3.8867733382619098e+00
6                                      9.6371904266513264e-01
7                                      9.6213732946890707e-01
8                                      9.6737563366951029e-01
9                                      9.7447093625073422e-01
10                                     9.6516016862722775e-01
11                                     3.9138272585191283e+00
12                                     3.2779355996302506e+00
13                                     9.2142938587865397e-01
14                                     9.1438556226666656e-01
15                                     9.9014243679396441e-01
16                                     1.0036957258908372e+00
17                                     1.7797661068419188e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8744370229875074e+00
1                                      3.9630773105847039e+00
2                                      3.5022325440251123e+00
3                                      3.9414420671931367e+00
4                                      3.9153747684877658e+00
5                                      3.8867733382620058e+00
6                                      9.6371904266512365e-01
7                                      9.6213732946897290e-01
8                                      9.6737563366948098e-01
9                                      9.7447093625065673e-01
10                                     9.6516016862727050e-01
11                                     3.9138272585192206e+00
12                                     3.2779355996301476e+00
13                                     9.2142938587864953e-01
14                                     9.1438556226664325e-01
15                                     9.9014243679397729e-01
16                                     1.0036957258908203e+00
17                                     1.7797661068418762e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 235
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670936579687118e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 235
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670936579687118e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838756012266231e+01
   &eCorr [&Type "Double"]      -3.8569198607673680e+00
   &eXC [&Type "Double"]      -9.2695675873033593e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 235
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7363843000000005e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.1713049724999996e+02
$End
$SCF_Timings
   &GeometryIndex 235
   &TOTAL [&Type "Double"]       1.0076796000000000e+01
   &PREP [&Type "Double"]       3.0172789999999998e+00
   &FOCK [&Type "Double"]       8.6091900000000017e+00
   &DENS [&Type "Double"]       8.9173000000002389e-02
   &ETOT [&Type "Double"]       5.3121999999999225e-02
   &POP [&Type "Double"]       6.6633799999999965e-01
   &TRAFO [&Type "Double"]       3.7835999999998648e-02
   &DIIS [&Type "Double"]       4.8189999999999955e-02
   &SOSCF [&Type "Double"]       3.0355799999999977e-01
   &XC [&Type "Double"]       1.8567850000000008e+00
   &FOCKSTART [&Type "Double"]       2.7023000000001574e-02
   &SOLV [&Type "Double"]       6.2265499999999996e-01
   &SOLV_INIT [&Type "Double"]       9.6788000000000096e-02
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       7.0934000000001163e-02
   &INT_DENS [&Type "Double"]       7.1418999999994348e-02
   &INT_DENSIO [&Type "Double"]       2.6852063949999992e+03
   &INT_FUNC [&Type "Double"]       6.7470000000131591e-03
   &INT_POT [&Type "Double"]       7.1480000000023303e-02
   &INT_POTIO [&Type "Double"]       3.2069999999890797e-03
   &INT_SUM [&Type "Double"]       9.1699999999996784e-02
   &SPLITRIJ [&Type "Double"]       4.6412099999999734e-01
   &COSX [&Type "Double"]       4.9290639999999986e+00
$End
$VdW_Correction
   &GeometryIndex 235
   &vdW [&Type "Double"]      -3.5798009904017637e-02
$End
$Single_Point_Data
   &GeometryIndex 235
   &FinalEnergy [&Type "Double"]      -1.9671294559786159e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 235
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8944820573073069e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.0481967289161674e-05
1                                      3.8288747265305729e-05
2                                      7.5539952854411946e-06
3                                     -4.1745029832277857e-06
4                                     -2.4882824356928555e-06
5                                     -8.6437678997878186e-05
6                                      1.8378718482556938e-04
7                                      3.7303977380181019e-05
8                                     -2.1305455485063886e-04
9                                     -1.7635096625894897e-05
10                                    -6.3345207934327875e-05
11                                     4.2134255779426488e-05
12                                     7.0435552688866284e-05
13                                     3.6312960923696124e-05
14                                     4.9705647098130491e-05
15                                    -1.8585867120973873e-05
16                                     3.7054544586408942e-05
17                                    -4.0799226315047310e-06
18                                     4.1480909397056780e-06
19                                     1.0401664663373891e-05
20                                     7.7419140983316342e-06
21                                    -6.6318282143550057e-06
22                                     1.9437672181427649e-05
23                                     2.0659436482930250e-05
24                                     5.4388853929795793e-06
25                                    -1.1844437421453311e-05
26                                    -9.7249584569349568e-06
27                                    -2.6651904997319583e-07
28                                    -1.6167302020861536e-05
29                                     7.2261933714366897e-06
30                                    -6.4292874831021166e-06
31                                     2.4989314100273569e-05
32                                     2.2843722246215076e-05
33                                     3.0589420128096681e-03
34                                    -5.1382054343512137e-03
35                                    -1.1931876191962589e-02
36                                     3.7363049942639966e-04
37                                    -1.0064815115250366e-04
38                                     7.1527071452058512e-06
39                                     8.2450791737137302e-05
40                                    -4.1129453212716236e-06
41                                     7.6618862701391638e-05
42                                     1.0890439117370820e-04
43                                     1.3117591589451299e-05
44                                     1.1008586169566079e-05
45                                     7.0398225072540533e-05
46                                    -5.5880752668857104e-05
47                                    -2.3299400691875909e-04
48                                    -2.9270783435438796e-03
49                                     4.8154437395818159e-03
50                                     1.2150083053482341e-02
51                                    -9.5685218520031993e-04
52                                     3.6034191192894287e-04
53                                     7.5438835156514954e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 236
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574523475562    3.454988659065    3.019200222825
              C     -3.438602343077    4.926467320104    2.653319284815
              C     -1.200828407778    4.369133293190    3.946253158720
              C     -1.122382514659    2.294824954514    5.584420054899
              C     -3.261829267398    0.826267128999    5.940560949773
              C     -5.490381619177    1.403108473258    4.663132999625
              H     -7.303600125307    3.906759823971    2.025955960462
              H     -7.155976518124    0.250873599118    4.947053671126
              H     -3.492120767222    6.519498952547    1.369890600915
              H      0.600422686628    1.793331708063    6.568843662989
              H     -3.193319090774   -0.774400423895    7.210748066530
              C      0.963181865797    6.045194438267    3.553224677315
              N      2.874284208551    6.235612956749    5.330907482981
              H      2.812880282605    5.146580108403    6.898820213909
              H      3.723303579898    7.932492453802    5.560783653594
              H      0.609317695570    7.762433729142    2.504363971238
              H      1.985074907647    4.521305687147   -0.145770427041
              Cu     3.896992863943    4.504349735569    1.903280433647
$End
$SCF_Energy
   &GeometryIndex 236
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670936533354475e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 236
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670936533354475e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838908049441429e+01
   &eCorr [&Type "Double"]      -3.8569207430111474e+00
   &eXC [&Type "Double"]      -9.2695828792452573e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 236
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7373962999999994e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1715958717700005e+02
$End
$SCF_Timings
   &GeometryIndex 236
   &TOTAL [&Type "Double"]       9.7661440000000006e+00
   &PREP [&Type "Double"]       1.6650260000000001e+00
   &FOCK [&Type "Double"]       7.6732699999999987e+00
   &DENS [&Type "Double"]       1.2067799999999806e-01
   &ETOT [&Type "Double"]       5.3912500000000074e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.3853000000000364e-02
   &DIIS [&Type "Double"]       5.1169000000000242e-02
   &SOSCF [&Type "Double"]       4.2859499999999962e-01
   &XC [&Type "Double"]       1.6825519999999989e+00
   &FOCKSTART [&Type "Double"]       2.8548000000000462e-02
   &SOLV [&Type "Double"]       6.8832700000000058e-01
   &SOLV_INIT [&Type "Double"]       1.1673000000000000e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.4381999999995081e-02
   &INT_DENS [&Type "Double"]       9.3044999999988498e-02
   &INT_DENSIO [&Type "Double"]       2.3207038119999997e+03
   &INT_FUNC [&Type "Double"]       8.1170000000003739e-03
   &INT_POT [&Type "Double"]       8.4479999999993005e-02
   &INT_POTIO [&Type "Double"]       8.8469999999993831e-03
   &INT_SUM [&Type "Double"]       8.4999999999890719e-04
   &SPLITRIJ [&Type "Double"]       4.6414100000000369e-01
   &COSX [&Type "Double"]       4.8968770000000017e+00
$End
$VdW_Correction
   &GeometryIndex 236
   &vdW [&Type "Double"]      -3.5795150672857629e-02
$End
$Single_Point_Data
   &GeometryIndex 236
   &FinalEnergy [&Type "Double"]      -1.9671294484861203e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 236
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8930311915803966e-02
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1995715396523465e-01
1                                     -7.5216380893278867e-02
2                                     -1.4417487902548665e-01
3                                     -8.4834945460032785e-02
4                                     -1.2029089108423729e-01
5                                     -1.0713897174535347e-01
6                                      1.5562047349250407e-01
7                                      1.5527701353225543e-01
8                                      1.6098985832230339e-01
9                                      1.5782653753714526e-01
10                                     1.5533170998140733e-01
11                                    -1.7919746070859688e-01
12                                     9.7042968497881965e-02
13                                     2.0502832735432663e-01
14                                     2.1385547397701166e-01
15                                     1.7981653178741364e-01
16                                    -7.4107714560669891e-02
17                                     4.2412950296078122e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 239
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4312996135544283e+00
1                                      1.3770386405254424e+00
2                                      9.7095563881287983e-01
3                                      1.3267418210051831e+00
4                                      9.6839527189683905e-01
5                                      1.2826975168707855e+00
6                                      1.0034376806958336e+00
7                                      1.4498845829877656e+00
8                                      9.6659597743714731e-01
9                                      1.3758751840740353e+00
10                                     9.6774936214705354e-01
11                                     9.6395116219434507e-01
12                                     1.0937814826245034e+00
13                                     9.7097260168316080e-01
14                                     1.6058990217965230e-01
15                                     6.1127341520310874e-01
16                                     8.8811836221232621e-01
17                                     8.8835193296139492e-01
18                                     2.8703570699496983e-01
19                                     7.7693166150345816e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138851631590514e+00
1                                      6.1921324561627582e+00
2                                      5.7923448649861475e+00
3                                      6.2128927995051342e+00
4                                      6.1382143402556455e+00
5                                      6.1153239494930629e+00
6                                      8.4799250426566619e-01
7                                      8.4570999977387018e-01
8                                      8.4811406855832927e-01
9                                      8.5502897279348766e-01
10                                     8.4868282620448920e-01
11                                     5.9497234553122249e+00
12                                     7.3430884624721502e+00
13                                     6.9885744508060266e-01
14                                     6.9244722573435025e-01
15                                     8.1640561278859192e-01
16                                     1.1700868755648666e+00
17                                     2.8519068977889450e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1388516315905139e-01
1                                     -1.9213245616275820e-01
2                                      2.0765513501385247e-01
3                                     -2.1289279950513418e-01
4                                     -1.3821434025564550e-01
5                                     -1.1532394949306290e-01
6                                      1.5200749573433381e-01
7                                      1.5429000022612982e-01
8                                      1.5188593144167073e-01
9                                      1.4497102720651234e-01
10                                     1.5131717379551080e-01
11                                     5.0276544687775093e-02
12                                    -3.4308846247215019e-01
13                                     3.0114255491939734e-01
14                                     3.0755277426564975e-01
15                                     1.8359438721140808e-01
16                                    -1.7008687556486657e-01
17                                     4.8093102211054983e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8744097466183849e+00
1                                      3.9620064203069632e+00
2                                      3.5109823309730182e+00
3                                      3.9407503235893273e+00
4                                      3.9155285141356888e+00
5                                      3.8867442520829298e+00
6                                      9.6371908328609446e-01
7                                      9.6213707235413604e-01
8                                      9.6733640913021324e-01
9                                      9.7443022854556027e-01
10                                     9.6518171009858789e-01
11                                     3.9065191325646547e+00
12                                     3.2786984644693540e+00
13                                     9.2156876039193036e-01
14                                     9.1453466269954320e-01
15                                     9.8937618476709621e-01
16                                     1.0035886345721150e+00
17                                     1.7759822704143318e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8744097466182499e+00
1                                      3.9620064203067589e+00
2                                      3.5109823309729054e+00
3                                      3.9407503235894223e+00
4                                      3.9155285141357474e+00
5                                      3.8867442520829441e+00
6                                      9.6371908328609657e-01
7                                      9.6213707235415957e-01
8                                      9.6733640913022501e-01
9                                      9.7443022854560479e-01
10                                     9.6518171009863662e-01
11                                     3.9065191325646085e+00
12                                     3.2786984644693309e+00
13                                     9.2156876039193591e-01
14                                     9.1453466269954620e-01
15                                     9.8937618476707612e-01
16                                     1.0035886345721212e+00
17                                     1.7759822704143460e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 239
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670936765296140e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 239
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670936765296140e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838512669175088e+01
   &eCorr [&Type "Double"]      -3.8568385666857692e+00
   &eXC [&Type "Double"]      -9.2695351235860855e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 239
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7375661000000002e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1733885272199996e+02
$End
$SCF_Timings
   &GeometryIndex 239
   &TOTAL [&Type "Double"]       9.7257439999999988e+00
   &PREP [&Type "Double"]       1.6811560000000001e+00
   &FOCK [&Type "Double"]       6.9574120000000006e+00
   &DENS [&Type "Double"]       7.2367000000001624e-02
   &ETOT [&Type "Double"]       3.7884800000000096e-01
   &POP [&Type "Double"]       6.6306900000000013e-01
   &TRAFO [&Type "Double"]       7.3242999999999725e-02
   &DIIS [&Type "Double"]       4.8636999999999819e-02
   &SOSCF [&Type "Double"]       1.0153010000000000e+00
   &XC [&Type "Double"]       1.5473659999999998e+00
   &FOCKSTART [&Type "Double"]       2.3193999999999715e-02
   &SOLV [&Type "Double"]       5.9212400000000098e-01
   &SOLV_INIT [&Type "Double"]       1.0085599999999983e-01
   &INT_BF [&Type "Double"]       6.8084000000017131e-02
   &INT_DENS [&Type "Double"]       7.3340999999987222e-02
   &INT_DENSIO [&Type "Double"]       1.9353370439999997e+03
   &INT_FUNC [&Type "Double"]       5.8289999999980857e-03
   &INT_POT [&Type "Double"]       7.5577999999978829e-02
   &INT_POTIO [&Type "Double"]       2.6370000000115468e-03
   &INT_SUM [&Type "Double"]       1.3270000000016324e-03
   &SPLITRIJ [&Type "Double"]       4.4380000000000042e-01
   &COSX [&Type "Double"]       4.6424830000000004e+00
$End
$VdW_Correction
   &GeometryIndex 239
   &vdW [&Type "Double"]      -3.5785074688038314e-02
$End
$Single_Point_Data
   &GeometryIndex 239
   &FinalEnergy [&Type "Double"]      -1.9671294616043019e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 239
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7445181575674629e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9018552396701445e+01
1                                      2.1093592780664392e+00
2                                     -5.9659308234037018e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6873600921635841e+01
1                                     -9.2664016526770698e-01
2                                      7.2039690243700427e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.1449514750656036e+00
1                                      1.1827191127987322e+00
2                                      1.2380382009663409e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 240
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.574490898182    3.456269926258    3.020125705840
              C     -3.437432662448    4.925398868405    2.650796682860
              C     -1.198792542398    4.366426863946    3.941141367458
              C     -1.120026403769    2.292223589641    5.579087014183
              C     -3.260487463753    0.825796270378    5.938628365921
              C     -5.490298789792    1.404686529867    4.664402198593
              H     -7.304480532076    3.909723852668    2.029217860376
              H     -7.156718640431    0.254265796658    4.950830661307
              H     -3.491271512188    6.518330657677    1.367224725437
              H      0.603835125283    1.789154249207    6.560998855537
              H     -3.191608701577   -0.774752246546    7.208957889713
              C      0.966825833624    6.041302584319    3.546463274309
              N      2.873534146534    6.237046410261    5.331164817987
              H      2.807757643626    5.150698402445    6.900741034782
              H      3.719252680626    7.935522400566    5.561127508212
              H      0.611416025810    7.758080815364    2.497312322767
              H      1.970342440911    4.528534690850   -0.119989017741
              Cu     3.904538211758    4.500112936050    1.906757370780
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 240
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1394530173206796e-01
1                                     -1.9243247279867681e-01
2                                      2.0974330413967301e-01
3                                     -2.1350242125131835e-01
4                                     -1.3812527713677802e-01
5                                     -1.1577508428005245e-01
6                                      1.5186050715074950e-01
7                                      1.5407791934208392e-01
8                                      1.5169505642665604e-01
9                                      1.4480842169692343e-01
10                                     1.5117415202790307e-01
11                                     4.5474620249192022e-02
12                                    -3.4490298449340528e-01
13                                     3.0094882979107673e-01
14                                     3.0725140713673893e-01
15                                     1.8398164758545654e-01
16                                    -1.6778268922671224e-01
17                                     4.8545036537215935e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 240
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2016396519952899e-01
1                                     -7.5621389433590203e-02
2                                     -1.4447643928114218e-01
3                                     -8.5217609854050913e-02
4                                     -1.2053072490108807e-01
5                                     -1.0762202513216135e-01
6                                      1.5555252162009914e-01
7                                      1.5518299953377424e-01
8                                      1.6091009082081253e-01
9                                      1.5776948609508967e-01
10                                     1.5526239246863793e-01
11                                    -1.8073963292045381e-01
12                                     9.5294095760102948e-02
13                                     2.0474936711301217e-01
14                                     2.1352795442430383e-01
15                                     1.7966742999979124e-01
16                                    -7.0159120407151221e-02
17                                     4.2661456929314312e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 240
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4313898883733318e+00
1                                      1.3769780002055809e+00
2                                      9.7102271467214052e-01
3                                      1.3271316742298414e+00
4                                      9.6850682246628694e-01
5                                      1.2832526832932285e+00
6                                      1.0003036382679291e+00
7                                      1.4493819471661380e+00
8                                      9.6674136505650365e-01
9                                      1.3762874554597424e+00
10                                     9.6780667609030635e-01
11                                     9.6406183006216106e-01
12                                     1.0914975687013757e+00
13                                     9.7167362547119684e-01
14                                     1.6603909221324331e-01
15                                     6.1443465420377530e-01
16                                     8.8835126846416446e-01
17                                     8.8858934717408256e-01
18                                     2.8608599517902306e-01
19                                     7.7335311224717396e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139453017320688e+00
1                                      6.1924324727986786e+00
2                                      5.7902566958603190e+00
3                                      6.2135024212513139e+00
4                                      6.1381252771367816e+00
5                                      6.1157750842800516e+00
6                                      8.4813949284925050e-01
7                                      8.4592208065791619e-01
8                                      8.4830494357334441e-01
9                                      8.5519157830307635e-01
10                                     8.4882584797209693e-01
11                                     5.9545253797508071e+00
12                                     7.3449029844934053e+00
13                                     6.9905117020892349e-01
14                                     6.9274859286326107e-01
15                                     8.1601835241454368e-01
16                                     1.1677826892267118e+00
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   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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7                                      9.6218681500756165e-01
8                                      9.6734425506204047e-01
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14                                     9.1470271450680063e-01
15                                     9.8952364140334170e-01
16                                     1.0042720507297400e+00
17                                     1.7727097045536979e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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16                                     1.0042720507297529e+00
17                                     1.7727097045538187e+00
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$DFT_Energy
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$SCF_Timings
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$Single_Point_Data
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12                                     6.9236459637802617e-05
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51                                    -1.2293249185500450e-03
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              H      0.612149377706    7.758421333113    2.497610702761
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$DFT_Energy
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$VdW_Correction
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   &INT_PREP [&Type "Double"]       3.9999999996709334e-06
   &INT_BF [&Type "Double"]       1.3833200000000545e-01
   &INT_DENS [&Type "Double"]       1.2245500000001286e-01
   &INT_DENSIO [&Type "Double"]       4.1189053860000004e+03
   &INT_FUNC [&Type "Double"]       1.2025999999983661e-02
   &INT_POT [&Type "Double"]       1.0784100000000141e-01
   &INT_POTIO [&Type "Double"]       5.5910000000061189e-03
   &INT_SUM [&Type "Double"]       7.7999999999622815e-04
   &SPLITRIJ [&Type "Double"]       5.9637099999999865e-01
   &COSX [&Type "Double"]       6.3936809999999982e+00
$End
$VdW_Correction
   &GeometryIndex 242
   &vdW [&Type "Double"]      -3.5796903644115571e-02
$End
$Single_Point_Data
   &GeometryIndex 242
   &FinalEnergy [&Type "Double"]      -1.9671289575536068e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 242
   &NAtoms [&Type "Integer"] 18
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                                                         0

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4                                     -2.6421006962239497e-05
5                                      2.2464904444614926e-05
6                                     -5.4553741610533174e-05
7                                     -5.0900943043913126e-05
8                                      1.3051253772835232e-04
9                                      2.3877816826220759e-06
10                                     4.5376147295901354e-05
11                                    -1.3460735865742550e-05
12                                    -5.8046105302405758e-05
13                                     5.4419904500740794e-06
14                                    -6.4138822772927631e-06
15                                     1.4160539658876546e-06
16                                    -3.9945441292864987e-06
17                                     3.3198885313063097e-05
18                                    -5.2072299339954746e-06
19                                     6.8133984615837328e-06
20                                     3.7369069939238199e-06
21                                    -9.5744165984526345e-06
22                                     2.4062425364035676e-05
23                                     2.3586634412917329e-05
24                                     1.0062952670071654e-05
25                                    -3.3481551865422962e-06
26                                    -8.6910521788456782e-06
27                                    -1.2420230179329854e-05
28                                     2.0598847619233030e-05
29                                     1.4915153703917434e-05
30                                    -1.9587576924834458e-05
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32                                     2.8379010959679596e-05
33                                     3.8582412149628046e-03
34                                    -5.0299761448423831e-03
35                                    -1.2072433172487872e-02
36                                    -8.9159269093232023e-05
37                                    -1.0955040981021645e-04
38                                    -2.0855937190140768e-04
39                                    -8.9352248493347977e-06
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43                                    -1.3915571864372728e-05
44                                    -5.6830086095457433e-05
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46                                     1.8055725570689470e-05
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48                                    -2.9513285103349622e-03
49                                     4.7896696963835323e-03
50                                     1.1971548347161290e-02
51                                    -7.2854937330850411e-04
52                                     2.8874327500745344e-04
53                                     9.6900846901960477e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 243
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              C     -5.576197524343    3.458031329409    3.023695498104
              C     -3.438710661657    4.926076537042    2.651775922261
              C     -1.198581275352    4.365308020899    3.938227245866
              C     -1.118729261058    2.290768620915    5.575193635222
              C     -3.259722275942    0.825381125106    5.937665456470
              C     -5.491025538349    1.405822810784    4.667121639896
              H     -7.307349072811    3.913048392068    2.035487789548
              H     -7.157741664855    0.256381441873    4.955703103056
              H     -3.493633192482    6.519553733420    1.368891871730
              H      0.606398449422    1.786506146530    6.554328527057
              H     -3.189860425648   -0.775485167248    7.207569128121
              C      0.969321951890    6.038975717302    3.540832018936
              N      2.869231393848    6.237287404893    5.330804007997
              H      2.796442587414    5.151625308667    6.900347754093
              H      3.709383798125    7.937862616360    5.564329122684
              H      0.611912073004    7.758070781046    2.496474273135
              H      1.982840820992    4.524920079467   -0.122335910406
              Cu     3.917913779364    4.498687699482    1.908877554552
$End
$SCF_Energy
   &GeometryIndex 243
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670931753115383e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 243
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670931753115383e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8839227740247509e+01
   &eCorr [&Type "Double"]      -3.8569298847578839e+00
   &eXC [&Type "Double"]      -9.2696157625005398e+01
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$End
$Solvation_Details
   &GeometryIndex 243
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7355079999999997e-02
   &NPoints [&Type "Integer"] 1641
   &SurfaceArea [&Type "Double"]       6.1700606876999996e+02
$End
$SCF_Timings
   &GeometryIndex 243
   &TOTAL [&Type "Double"]       8.6926290000000002e+00
   &PREP [&Type "Double"]       1.9644880000000000e+00
   &FOCK [&Type "Double"]       6.5290540000000012e+00
   &DENS [&Type "Double"]       1.2089600000000011e-01
   &ETOT [&Type "Double"]       4.5876999999999946e-02
   &TRAFO [&Type "Double"]       4.9966999999998762e-02
   &DIIS [&Type "Double"]       6.2619999999999898e-02
   &SOSCF [&Type "Double"]       3.2966100000000065e-01
   &XC [&Type "Double"]       1.6828329999999991e+00
   &FOCKSTART [&Type "Double"]       4.2626000000002717e-02
   &SOLV [&Type "Double"]       5.4833799999999977e-01
   &SOLV_INIT [&Type "Double"]       9.6627999999999936e-02
   &INT_PREP [&Type "Double"]       2.9999999999752447e-06
   &INT_BF [&Type "Double"]       6.3701000000002228e-02
   &INT_DENS [&Type "Double"]       6.6255999999991211e-02
   &INT_DENSIO [&Type "Double"]       1.8360766799999997e+03
   &INT_FUNC [&Type "Double"]       5.7959999999961376e-03
   &INT_POT [&Type "Double"]       6.7820000000001102e-02
   &INT_POTIO [&Type "Double"]       2.6320000000050747e-03
   &INT_SUM [&Type "Double"]       1.4320000000007660e-03
   &SPLITRIJ [&Type "Double"]       4.2516400000000099e-01
   &COSX [&Type "Double"]       4.8877190000000006e+00
$End
$VdW_Correction
   &GeometryIndex 243
   &vdW [&Type "Double"]      -3.5793913228807428e-02
$End
$Single_Point_Data
   &GeometryIndex 243
   &FinalEnergy [&Type "Double"]      -1.9671289692247672e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 243
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8921946409626956e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
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1                                      1.0722885692576755e-05
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3                                      5.1895910394944263e-06
4                                     -3.0674014837203025e-05
5                                      2.8173560855288782e-05
6                                     -1.3045007431337766e-04
7                                     -4.2724212832447405e-05
8                                      1.4655490649248960e-04
9                                      1.5489734422909031e-05
10                                     6.4955434089235319e-05
11                                    -2.6286928479107657e-05
12                                    -6.2931086176683205e-05
13                                     6.2453813595289630e-06
14                                    -3.7105591501599062e-06
15                                     6.4408377036320741e-08
16                                    -8.1299425960717554e-06
17                                     3.8857178529102360e-05
18                                    -4.1256806252617769e-06
19                                     7.9753993383611840e-06
20                                     2.8330572583875843e-06
21                                    -1.1378285482190471e-05
22                                     2.2224632305705431e-05
23                                     2.3166073652442206e-05
24                                     8.8445991442835962e-06
25                                    -3.1504600571574041e-06
26                                    -1.0465035422202500e-05
27                                    -9.8379310203597456e-06
28                                     1.4070139593507034e-05
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32                                     2.8290096230343289e-05
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34                                    -5.0183637856773778e-03
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37                                    -7.8735156935140255e-05
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39                                    -2.3263930144298617e-05
40                                     1.0859241154387921e-05
41                                    -3.5521139974813696e-05
42                                    -2.5304547264039506e-05
43                                    -1.0593656484325870e-05
44                                    -4.5273877582704719e-05
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48                                    -3.0529438262597891e-03
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50                                     1.1821621503962647e-02
51                                    -5.0551752256545210e-04
52                                     2.1542552688298325e-04
53                                     1.3403518446327822e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 244
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              C     -5.576650484015    3.459048641592    3.024760793128
              C     -3.438867885003    4.926483729629    2.651863041584
              C     -1.198347569729    4.364670649439    3.937143745628
              C     -1.118020420995    2.289517461699    5.573396443728
              C     -3.259227628081    0.824807972113    5.936757183161
              C     -5.491164821133    1.406499983109    4.667725855113
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              H      0.607706976050    1.784266573755    6.551011458671
              H     -3.189075516049   -0.776542742869    7.206024121088
              C      0.969164535263    6.038539418559    3.540461340362
              N      2.868259921040    6.238824477936    5.331564786355
              H      2.794218818327    5.154252562247    6.901877439606
              H      3.707301795656    7.939997346874    5.565001105951
              H      0.610737613888    7.756344270395    2.494243932260
              H      1.984315558342    4.522381727571   -0.121384969929
              Cu     3.921938361770    4.496941382363    1.910398485182
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 244
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1391985669088101e-01
1                                     -1.9206954015282207e-01
2                                      2.0400654469377066e-01
3                                     -2.1325027860678603e-01
4                                     -1.3845309884330437e-01
5                                     -1.1579198958024151e-01
6                                      1.5187690465244419e-01
7                                      1.5408974381501828e-01
8                                      1.5172378686117027e-01
9                                      1.4510308553682816e-01
10                                     1.5119634178121233e-01
11                                     5.4758385866667147e-02
12                                    -3.4688973164270198e-01
13                                     3.0072966276148039e-01
14                                     3.0705059840024884e-01
15                                     1.8406885147392349e-01
16                                    -1.6776886174347050e-01
17                                     4.8353945141759169e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 244
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2013524227206762e-01
1                                     -7.5820318689044264e-02
2                                     -1.4457165976247666e-01
3                                     -8.5372054530825636e-02
4                                     -1.2051415506815744e-01
5                                     -1.0767840503768156e-01
6                                      1.5555121662188309e-01
7                                      1.5519179142252093e-01
8                                      1.6089638093847758e-01
9                                      1.5780793980241059e-01
10                                     1.5526058645730134e-01
11                                    -1.7976281538019467e-01
12                                     9.5170889181194873e-02
13                                     2.0464101078693320e-01
14                                     2.1340406893263564e-01
15                                     1.7942217277208317e-01
16                                    -6.9628727581432681e-02
17                                     4.2613732140656779e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 244
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4310247536435965e+00
1                                      1.3772554890621067e+00
2                                      9.7098044030835939e-01
3                                      1.3275449162658843e+00
4                                      9.6846842378474851e-01
5                                      1.2835830583761405e+00
6                                      1.0028456943699990e+00
7                                      1.4495130630232407e+00
8                                      9.6660191896676606e-01
9                                      1.3763352339084380e+00
10                                     9.6774847266217323e-01
11                                     9.6405228014956956e-01
12                                     1.0905911099620158e+00
13                                     9.7186313488191856e-01
14                                     1.6346597743563618e-01
15                                     6.0757960707105529e-01
16                                     8.8849724126456131e-01
17                                     8.8869226335823370e-01
18                                     2.8645314638420816e-01
19                                     7.7273010808175535e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139198566908792e+00
1                                      6.1920695401528247e+00
2                                      5.7959934553062276e+00
3                                      6.2132502786067860e+00
4                                      6.1384530988433053e+00
5                                      6.1157919895802459e+00
6                                      8.4812309534755559e-01
7                                      8.4591025618498183e-01
8                                      8.4827621313882973e-01
9                                      8.5489691446317173e-01
10                                     8.4880365821878778e-01
11                                     5.9452416141333293e+00
12                                     7.3468897316427046e+00
13                                     6.9927033723852017e-01
14                                     6.9294940159975082e-01
15                                     8.1593114852607673e-01
16                                     1.1677688617434709e+00
17                                     2.8516460548582440e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1391985669087923e-01
1                                     -1.9206954015282474e-01
2                                      2.0400654469377244e-01
3                                     -2.1325027860678603e-01
4                                     -1.3845309884330526e-01
5                                     -1.1579198958024595e-01
6                                      1.5187690465244441e-01
7                                      1.5408974381501817e-01
8                                      1.5172378686117027e-01
9                                      1.4510308553682827e-01
10                                     1.5119634178121222e-01
11                                     5.4758385866670700e-02
12                                    -3.4688973164270465e-01
13                                     3.0072966276147983e-01
14                                     3.0705059840024918e-01
15                                     1.8406885147392327e-01
16                                    -1.6776886174347094e-01
17                                     4.8353945141755972e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8742398387372301e+00
1                                      3.9608457642338486e+00
2                                      3.5154277587048135e+00
3                                      3.9403734961728150e+00
4                                      3.9155340239356686e+00
5                                      3.8869245350283572e+00
6                                      9.6373072822968120e-01
7                                      9.6219426191978097e-01
8                                      9.6731798437189320e-01
9                                      9.7444081975547758e-01
10                                     9.6521367585713236e-01
11                                     3.9013796494179793e+00
12                                     3.2764785806402088e+00
13                                     9.2187472551377059e-01
14                                     9.1488820363493528e-01
15                                     9.8863460641268497e-01
16                                     1.0040202136492042e+00
17                                     1.7677523129183967e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8742398387373962e+00
1                                      3.9608457642340458e+00
2                                      3.5154277587046678e+00
3                                      3.9403734961725752e+00
4                                      3.9155340239356846e+00
5                                      3.8869245350283395e+00
6                                      9.6373072822972250e-01
7                                      9.6219426191975377e-01
8                                      9.6731798437197392e-01
9                                      9.7444081975539654e-01
10                                     9.6521367585711271e-01
11                                     3.9013796494179038e+00
12                                     3.2764785806401804e+00
13                                     9.2187472551377247e-01
14                                     9.1488820363493417e-01
15                                     9.8863460641266265e-01
16                                     1.0040202136491931e+00
17                                     1.7677523129183044e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 244
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670932398144753e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 244
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670932398144753e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838621723745931e+01
   &eCorr [&Type "Double"]      -3.8568736118245583e+00
   &eXC [&Type "Double"]      -9.2695495335570484e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 244
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7345398999999999e-02
   &NPoints [&Type "Integer"] 1642
   &SurfaceArea [&Type "Double"]       6.1708172074200002e+02
$End
$SCF_Timings
   &GeometryIndex 244
   &TOTAL [&Type "Double"]       1.2106071000000000e+01
   &PREP [&Type "Double"]       1.4997810000000000e+00
   &FOCK [&Type "Double"]       1.0439129000000001e+01
   &DENS [&Type "Double"]       5.3876000000000701e-02
   &ETOT [&Type "Double"]       3.3075499999999902e-01
   &POP [&Type "Double"]       6.9772599999999940e-01
   &TRAFO [&Type "Double"]       4.1271999999999309e-02
   &DIIS [&Type "Double"]       1.4129100000000028e-01
   &SOSCF [&Type "Double"]       1.7459799999999914e-01
   &XC [&Type "Double"]       4.2613569999999985e+00
   &FOCKSTART [&Type "Double"]       2.1325000000000482e-02
   &SOLV [&Type "Double"]       5.1551099999999961e-01
   &SOLV_INIT [&Type "Double"]       1.2039800000000001e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.3609000000012692e-02
   &INT_DENS [&Type "Double"]       7.1496999999987043e-02
   &INT_DENSIO [&Type "Double"]       1.5585620429999999e+03
   &INT_FUNC [&Type "Double"]       6.1470000000070080e-03
   &INT_POT [&Type "Double"]       8.5490000000006283e-02
   &INT_POTIO [&Type "Double"]       2.2450000000038273e-03
   &INT_SUM [&Type "Double"]       6.9000000000007944e-04
   &SPLITRIJ [&Type "Double"]       3.2996900000000084e-01
   &COSX [&Type "Double"]       5.9166680000000014e+00
$End
$VdW_Correction
   &GeometryIndex 244
   &vdW [&Type "Double"]      -3.5790802790435713e-02
$End
$Single_Point_Data
   &GeometryIndex 244
   &FinalEnergy [&Type "Double"]      -1.9671290306172657e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 244
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7434518626617899e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9092675916791137e+01
1                                      2.0825425606430463e+00
2                                     -5.9914001467870417e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6931218085250745e+01
1                                     -9.0274783178661444e-01
2                                      7.2008266898138302e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.1614578315403925e+00
1                                      1.1797947288564319e+00
2                                      1.2094265430267885e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 245
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.575146630315    3.458065582011    3.022304036006
              C     -3.436956349003    4.924748944848    2.648785338551
              C     -1.196805030082    4.363315608950    3.934875823846
              C     -1.117276070951    2.289309294223    5.572622650026
              C     -3.258888364273    0.825345317815    5.936601520746
              C     -5.490446341964    1.406651489312    4.666726930842
              H     -7.306411872552    3.913576472864    2.034542288937
              H     -7.157745807336    0.258377764018    4.956578076708
              H     -3.491522758022    6.517678248511    1.365207170511
              H      0.608143219944    1.784359736959    6.550937280675
              H     -3.189349606526   -0.775122751238    7.207015935018
              C      0.971149773117    6.036440757318    3.537474531566
              N      2.871547377160    6.237945614043    5.330823268798
              H      2.798041882000    5.154737358893    6.902103019202
              H      3.711251767517    7.938959885077    5.563034089304
              H      0.613503903634    7.753671111434    2.490046261376
              H      1.960698574382    4.535668888360   -0.095573207847
              Cu     3.918106294830    4.495093274614    1.910883624056
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 245
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1397040676136783e-01
1                                     -1.9233026250542906e-01
2                                      2.0608333319370686e-01
3                                     -2.1380176926030980e-01
4                                     -1.3837510852394885e-01
5                                     -1.1631539034219252e-01
6                                      1.5172962786334554e-01
7                                      1.5389004627813363e-01
8                                      1.5154010008556673e-01
9                                      1.4493731284944189e-01
10                                     1.5103678385418751e-01
11                                     4.9760105087996997e-02
12                                    -3.4869752638043039e-01
13                                     3.0056224911092211e-01
14                                     3.0677178795468074e-01
15                                     1.8452223608781670e-01
16                                    -1.6528028105877013e-01
17                                     4.8793716246662200e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 245
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2035977701984901e-01
1                                     -7.6206013102108727e-02
2                                     -1.4479298483121994e-01
3                                     -8.5732383664870682e-02
4                                     -1.2075282160985346e-01
5                                     -1.0819464287572522e-01
6                                      1.5548475509717008e-01
7                                      1.5510128645177146e-01
8                                      1.6081426967920176e-01
9                                      1.5774756952789060e-01
10                                     1.5519125401842093e-01
11                                    -1.8144486009722538e-01
12                                     9.3399991627973300e-02
13                                     2.0437774426727418e-01
14                                     2.1309053085153273e-01
15                                     1.7928823248752790e-01
16                                    -6.5525659050269303e-02
17                                     4.2851350824231460e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 245
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4311910206570646e+00
1                                      1.3771748275123477e+00
2                                      9.7105092524708658e-01
3                                      1.3280120166907328e+00
4                                      9.6850919946809955e-01
5                                      1.2840989916479693e+00
6                                      9.9971915390939703e-01
7                                      1.4490036728950146e+00
8                                      9.6673777365893865e-01
9                                      1.3766913467628659e+00
10                                     9.6784401458887936e-01
11                                     9.6416677275336327e-01
12                                     1.0883612955265973e+00
13                                     9.7254877271760032e-01
14                                     1.6910675966177258e-01
15                                     6.1064320332866451e-01
16                                     8.8870979913787984e-01
17                                     8.8891929054763319e-01
18                                     2.8547212393191601e-01
19                                     7.6899170488608259e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139704067613678e+00
1                                      6.1923302625054291e+00
2                                      5.7939166668062896e+00
3                                      6.2138017692603054e+00
4                                      6.1383751085239515e+00
5                                      6.1163153903421987e+00
6                                      8.4827037213665490e-01
7                                      8.4610995372186681e-01
8                                      8.4845989991443327e-01
9                                      8.5506268715055800e-01
10                                     8.4896321614581305e-01
11                                     5.9502398949120012e+00
12                                     7.3486975263804304e+00
13                                     6.9943775088907822e-01
14                                     6.9322821204531904e-01
15                                     8.1547776391218330e-01
16                                     1.1652802810587706e+00
17                                     2.8512062837533371e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1397040676136783e-01
1                                     -1.9233026250542906e-01
2                                      2.0608333319371042e-01
3                                     -2.1380176926030536e-01
4                                     -1.3837510852395152e-01
5                                     -1.1631539034219873e-01
6                                      1.5172962786334510e-01
7                                      1.5389004627813319e-01
8                                      1.5154010008556673e-01
9                                      1.4493731284944200e-01
10                                     1.5103678385418695e-01
11                                     4.9760105087998774e-02
12                                    -3.4869752638043039e-01
13                                     3.0056224911092178e-01
14                                     3.0677178795468096e-01
15                                     1.8452223608781670e-01
16                                    -1.6528028105877057e-01
17                                     4.8793716246662910e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8742462062638090e+00
1                                      3.9611676230367152e+00
2                                      3.5094879347615082e+00
3                                      3.9405688467862934e+00
4                                      3.9152475565069427e+00
5                                      3.8868629651716891e+00
6                                      9.6375203994896930e-01
7                                      9.6224046980803546e-01
8                                      9.6732314567601330e-01
9                                      9.7451053980831170e-01
10                                     9.6523698916115674e-01
11                                     3.9051524576017984e+00
12                                     3.2736530611205694e+00
13                                     9.2198512035747782e-01
14                                     9.1504050598907094e-01
15                                     9.8873174972103761e-01
16                                     1.0047205619447794e+00
17                                     1.7641944629733501e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8742462062637077e+00
1                                      3.9611676230367889e+00
2                                      3.5094879347615517e+00
3                                      3.9405688467863724e+00
4                                      3.9152475565068112e+00
5                                      3.8868629651717601e+00
6                                      9.6375203994891767e-01
7                                      9.6224046980806088e-01
8                                      9.6732314567603006e-01
9                                      9.7451053980835756e-01
10                                     9.6523698916109879e-01
11                                     3.9051524576018073e+00
12                                     3.2736530611206245e+00
13                                     9.2198512035747426e-01
14                                     9.1504050598906650e-01
15                                     9.8873174972103628e-01
16                                     1.0047205619447710e+00
17                                     1.7641944629733359e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 245
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670926498883330e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 245
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670926498883330e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8839903936259816e+01
   &eCorr [&Type "Double"]      -3.8570452350398163e+00
   &eXC [&Type "Double"]      -9.2696949171299636e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 245
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7312809000000000e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1658655821699995e+02
$End
$SCF_Timings
   &GeometryIndex 245
   &TOTAL [&Type "Double"]       1.4149909000000001e+01
   &PREP [&Type "Double"]       2.3435560000000000e+00
   &FOCK [&Type "Double"]       1.2390576000000001e+01
   &DENS [&Type "Double"]       1.4275599999999677e-01
   &ETOT [&Type "Double"]       7.1682000000000912e-02
   &POP [&Type "Double"]       6.8880699999999706e-01
   &TRAFO [&Type "Double"]       3.8510999999999740e-02
   &DIIS [&Type "Double"]       4.7971000000000430e-02
   &SOSCF [&Type "Double"]       4.7428500000000273e-01
   &XC [&Type "Double"]       3.5039919999999993e+00
   &FOCKSTART [&Type "Double"]       3.2781999999998757e-02
   &SOLV [&Type "Double"]       9.0977900000000034e-01
   &SOLV_INIT [&Type "Double"]       9.1404999999999959e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
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$End
$Solvation_Details
   &GeometryIndex 248
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7323841999999994e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1675955555700000e+02
$End
$SCF_Timings
   &GeometryIndex 248
   &TOTAL [&Type "Double"]       1.9021473999999998e+01
   &PREP [&Type "Double"]       2.0562920000000000e+00
   &FOCK [&Type "Double"]       1.4672537000000000e+01
   &DENS [&Type "Double"]       1.3577900000000298e-01
   &ETOT [&Type "Double"]       1.1664919999999985e+00
   &TRAFO [&Type "Double"]       4.1463999999997725e-02
   &DIIS [&Type "Double"]       5.3913999999999795e-02
   &SOSCF [&Type "Double"]       3.9532999999999996e-01
   &XC [&Type "Double"]       8.4226279999999996e+00
   &FOCKSTART [&Type "Double"]       2.8378000000004455e-02
   &SOLV [&Type "Double"]       7.0322000000000084e-01
   &SOLV_INIT [&Type "Double"]       9.4948000000000032e-02
   &INT_BF [&Type "Double"]       9.4101000000013091e-02
   &INT_DENS [&Type "Double"]       9.3862000000008994e-02
   &INT_DENSIO [&Type "Double"]       4.6834798809999993e+03
   &INT_FUNC [&Type "Double"]       7.9679999999600071e-03
   &INT_POT [&Type "Double"]       8.4208999999989764e-02
   &INT_POTIO [&Type "Double"]       3.4990000000223453e-03
   &INT_SUM [&Type "Double"]       1.6610000000039093e-03
   &SPLITRIJ [&Type "Double"]       5.1736700000000324e-01
   &COSX [&Type "Double"]       4.7795569999999969e+00
$End
$VdW_Correction
   &GeometryIndex 248
   &vdW [&Type "Double"]      -3.5799854370617987e-02
$End
$Single_Point_Data
   &GeometryIndex 248
   &FinalEnergy [&Type "Double"]      -1.9671284669988559e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 248
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8898528342079116e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.7245586100265748e-05
1                                      1.0670992786376499e-05
2                                     -2.3399905351963656e-06
3                                      1.8349357902496888e-06
4                                     -3.7623196506207006e-05
5                                      3.0134093746494759e-05
6                                     -1.1562893216906085e-04
7                                     -5.3280655973291350e-05
8                                      1.5594939060991614e-04
9                                      3.9125201425905783e-06
10                                     6.5405648458911013e-05
11                                    -3.3480188092870826e-05
12                                    -6.4119127273677072e-05
13                                     7.0981638632509631e-06
14                                    -4.1481724088776627e-06
15                                    -6.7302845455427659e-07
16                                    -4.9927188917949113e-06
17                                     3.7966005214507356e-05
18                                    -5.8270624872232106e-06
19                                     8.9534601045737514e-06
20                                     2.9099379893185635e-06
21                                    -1.2322747588581231e-05
22                                     2.3687270564622375e-05
23                                     2.3341854040431276e-05
24                                     1.0156734526655390e-05
25                                    -2.3757462896093103e-06
26                                    -1.1469334693630566e-05
27                                    -9.6808974788079613e-06
28                                     1.5844196639101099e-05
29                                     1.9012639822225041e-05
30                                    -1.9141053635802504e-05
31                                     2.2730696966708353e-05
32                                     2.9409324682070796e-05
33                                     3.8634786125434405e-03
34                                    -5.0114232266721039e-03
35                                    -1.2046667116201991e-02
36                                    -7.7413183453580749e-05
37                                    -8.6267526986707479e-05
38                                    -1.7134549830186707e-04
39                                    -2.0728950692647241e-05
40                                     1.2534243234839116e-05
41                                    -4.0248474002014287e-05
42                                    -2.9830017522721803e-05
43                                    -1.2764649553202527e-05
44                                    -4.9792128759334223e-05
45                                     2.2967082175165583e-05
46                                     4.3751554814899340e-05
47                                     1.1099557779267871e-04
48                                    -3.0271570570789335e-03
49                                     4.7766990079216023e-03
50                                     1.1812400439338747e-02
51                                    -5.3707340766090037e-04
52                                     2.2135225932906074e-04
53                                     1.3737159257841880e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 249
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.577527491083    3.461025854944    3.027323957271
              C     -3.438694107778    4.926130972157    2.650344531037
              C     -1.196475987757    4.361745154360    3.930982143858
              C     -1.115331980259    2.286620412469    5.566735769773
              C     -3.257571728826    0.824136875439    5.934413150378
              C     -5.491360451410    1.408314972449    4.670002112501
              H     -7.310483710630    3.919015734214    2.043639210900
              H     -7.159134219666    0.261427139832    4.962625661638
              H     -3.494765422307    6.520203812117    1.368206445289
              H      0.611989239977    1.779521986008    6.540688701431
              H     -3.186572822907   -0.777338939359    7.203504882449
              C      0.973442980727    6.033799072697    3.531256242072
              N      2.865831288642    6.239802375840    5.330809819065
              H      2.783898882524    5.158751777416    6.902995360502
              H      3.698751628880    7.943560181487    5.566113445204
              H      0.613699227326    7.751951741392    2.486319130182
              H      1.976100751563    4.528504788477   -0.096322133914
              Cu     3.936097884545    4.491648686074    1.915350208682
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 249
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1397669918741649e-01
1                                     -1.9194930537246346e-01
2                                      2.0017100299061319e-01
3                                     -2.1351517165266465e-01
4                                     -1.3876040057327543e-01
5                                     -1.1621062812868388e-01
6                                      1.5172099927814853e-01
7                                      1.5390249333032424e-01
8                                      1.5156170780767475e-01
9                                      1.4523027338032568e-01
10                                     1.5103711759373517e-01
11                                     5.9226609312575285e-02
12                                    -3.5049354314204528e-01
13                                     3.0033678662906627e-01
14                                     3.0655078403827551e-01
15                                     1.8462175101101053e-01
16                                    -1.6532567012422938e-01
17                                     4.8587189280902265e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 249
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2032653012079653e-01
1                                     -7.6409879539887093e-02
2                                     -1.4487928438014741e-01
3                                     -8.5900293611851808e-02
4                                     -1.2072606062473312e-01
5                                     -1.0822901959346609e-01
6                                      1.5548320922238212e-01
7                                      1.5510986960515882e-01
8                                      1.6079904673234646e-01
9                                      1.5779141862561796e-01
10                                     1.5519013144791494e-01
11                                    -1.8045388904325677e-01
12                                     9.3388974734468277e-02
13                                     2.0428292486284483e-01
14                                     2.1298525290245229e-01
15                                     1.7904645159300936e-01
16                                    -6.5097625397007253e-02
17                                     4.2794530258491292e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 249
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4307747637357631e+00
1                                      1.3773807322427400e+00
2                                      9.7107106202979987e-01
3                                      1.3284502605057285e+00
4                                      9.6850323263614313e-01
5                                      1.2845041929053551e+00
6                                      1.0023130757958361e+00
7                                      1.4490325349391062e+00
8                                      9.6661394503375053e-01
9                                      1.3767221665064162e+00
10                                     9.6784891566560338e-01
11                                     9.6416133631464362e-01
12                                     1.0876007728650285e+00
13                                     9.7269716237033699e-01
14                                     1.6638088601266426e-01
15                                     6.0354402767717696e-01
16                                     8.8887070720551764e-01
17                                     8.8903741632173072e-01
18                                     2.8592515103774158e-01
19                                     7.6845467676292334e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139766991874147e+00
1                                      6.1919493053724581e+00
2                                      5.7998289970093904e+00
3                                      6.2135151716526673e+00
4                                      6.1387604005732710e+00
5                                      6.1162106281286857e+00
6                                      8.4827900072185192e-01
7                                      8.4609750666967631e-01
8                                      8.4843829219232481e-01
9                                      8.5476972661967465e-01
10                                     8.4896288240626472e-01
11                                     5.9407733906874265e+00
12                                     7.3504935431420524e+00
13                                     6.9966321337093385e-01
14                                     6.9344921596172460e-01
15                                     8.1537824898898992e-01
16                                     1.1653256701242287e+00
17                                     2.8514128107191009e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1397669918741471e-01
1                                     -1.9194930537245813e-01
2                                      2.0017100299060964e-01
3                                     -2.1351517165266731e-01
4                                     -1.3876040057327099e-01
5                                     -1.1621062812868566e-01
6                                      1.5172099927814808e-01
7                                      1.5390249333032369e-01
8                                      1.5156170780767519e-01
9                                      1.4523027338032535e-01
10                                     1.5103711759373528e-01
11                                     5.9226609312573508e-02
12                                    -3.5049354314205239e-01
13                                     3.0033678662906615e-01
14                                     3.0655078403827540e-01
15                                     1.8462175101101008e-01
16                                    -1.6532567012422872e-01
17                                     4.8587189280899068e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8740964648039711e+00
1                                      3.9597402278079157e+00
2                                      3.5203524888774025e+00
3                                      3.9397815545708808e+00
4                                      3.9155231841993530e+00
5                                      3.8868495578566300e+00
6                                      9.6375471457582784e-01
7                                      9.6224011811476506e-01
8                                      9.6728693205850946e-01
9                                      9.7445336331657773e-01
10                                     9.6525563081415910e-01
11                                     3.8960479364771903e+00
12                                     3.2744482736174998e+00
13                                     9.2217016420188824e-01
14                                     9.1524005582117907e-01
15                                     9.8786857964274344e-01
16                                     1.0045034192750768e+00
17                                     1.7592489671444440e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8740964648038156e+00
1                                      3.9597402278080791e+00
2                                      3.5203524888775597e+00
3                                      3.9397815545708772e+00
4                                      3.9155231841993690e+00
5                                      3.8868495578565412e+00
6                                      9.6375471457578676e-01
7                                      9.6224011811473553e-01
8                                      9.6728693205852745e-01
9                                      9.7445336331655730e-01
10                                     9.6525563081415555e-01
11                                     3.8960479364772764e+00
12                                     3.2744482736175069e+00
13                                     9.2217016420189568e-01
14                                     9.1524005582116885e-01
15                                     9.8786857964274621e-01
16                                     1.0045034192750850e+00
17                                     1.7592489671444227e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 249
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670927470874578e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 249
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670927470874578e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8839157179592263e+01
   &eCorr [&Type "Double"]      -3.8569260571959032e+00
   &eXC [&Type "Double"]      -9.2696083236788169e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 249
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7314293999999996e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1683573162599998e+02
$End
$SCF_Timings
   &GeometryIndex 249
   &TOTAL [&Type "Double"]       6.9171779999999998e+00
   &PREP [&Type "Double"]       2.2412899999999998e+00
   &FOCK [&Type "Double"]       5.4580640000000002e+00
   &DENS [&Type "Double"]       4.9247000000000263e-02
   &ETOT [&Type "Double"]       3.1077000000000687e-02
   &POP [&Type "Double"]       7.4931799999999882e-01
   &TRAFO [&Type "Double"]       4.0999000000001118e-02
   &DIIS [&Type "Double"]       5.0368000000000190e-02
   &SOSCF [&Type "Double"]       1.5631099999999920e-01
   &XC [&Type "Double"]       1.1808090000000004e+00
   &FOCKSTART [&Type "Double"]       5.6198000000000192e-02
   &SOLV [&Type "Double"]       4.1612399999999949e-01
   &SOLV_INIT [&Type "Double"]       1.0898699999999995e-01
   &INT_BF [&Type "Double"]       4.5955999999998998e-02
   &INT_DENS [&Type "Double"]       4.9378000000004363e-02
   &INT_DENSIO [&Type "Double"]       1.2160847209999999e+03
   &INT_FUNC [&Type "Double"]       4.1430000000000078e-03
   &INT_POT [&Type "Double"]       5.2830999999997630e-02
   &INT_POTIO [&Type "Double"]       4.1100000000002801e-03
   &INT_SUM [&Type "Double"]       7.0099999999984064e-04
   &SPLITRIJ [&Type "Double"]       3.1495500000000032e-01
   &COSX [&Type "Double"]       4.1602750000000004e+00
$End
$VdW_Correction
   &GeometryIndex 249
   &vdW [&Type "Double"]      -3.5796143644149535e-02
$End
$Single_Point_Data
   &GeometryIndex 249
   &FinalEnergy [&Type "Double"]      -1.9671285432311020e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 249
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7426211282316375e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9167506076165257e+01
1                                      2.0556718212248608e+00
2                                     -6.0135903887456097e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.6990391063823136e+01
1                                     -8.7811640927818235e-01
2                                      7.1949049649073684e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.1771150123421208e+00
1                                      1.1775554119466785e+00
2                                      1.1813145761617587e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 250
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.576052589879    3.460052965507    3.024895738209
              C     -3.436815404746    4.924406519554    2.647286482896
              C     -1.194954348028    4.360390717938    3.928712878360
              C     -1.114592406646    2.286402462466    5.565947485357
              C     -3.257233518327    0.824664497382    5.934252013533
              C     -5.490655093048    1.408466782497    4.669019264449
              H     -7.308725576563    3.917756471737    2.040578689560
              H     -7.158745098775    0.262165345676    4.962138732823
              H     -3.492291122483    6.517604163639    1.364034225529
              H      0.612430159175    1.779597394038    6.540582825256
              H     -3.186835634693   -0.775936498952    7.204481309188
              C      0.975403540559    6.031701016400    3.528259099128
              N      2.869103500763    6.238922745889    5.330038156999
              H      2.787712561759    5.159226549183    6.903183216541
              H      3.702689964864    7.942523211281    5.564123109069
              H      0.616427264621    7.749285244383    2.482123098678
              H      1.952744222862    4.541790727320   -0.070429887431
              Cu     3.932283540143    4.489802282076    1.915762200178
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 250
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1405601996821790e-01
1                                     -1.9222616113755731e-01
2                                      2.0214240644146741e-01
3                                     -2.1406808006529054e-01
4                                     -1.3863708755766257e-01
5                                     -1.1674311217925126e-01
6                                      1.5157277734600760e-01
7                                      1.5370989868010954e-01
8                                      1.5136872371374888e-01
9                                      1.4506852693495476e-01
10                                     1.5089207895239420e-01
11                                     5.4235332019924698e-02
12                                    -3.5233654916327328e-01
13                                     3.0017466466399445e-01
14                                     3.0627516397574972e-01
15                                     1.8509279973918180e-01
16                                    -1.6272045549767000e-01
17                                     4.9025509310114757e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 250
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2055179854476350e-01
1                                     -7.6795276140870783e-02
2                                     -1.4511294386582119e-01
3                                     -8.6261176023281649e-02
4                                     -1.2096457412748673e-01
5                                     -1.0874581405659534e-01
6                                      1.5541605757780275e-01
7                                      1.5501855102744977e-01
8                                      1.6071600958373988e-01
9                                      1.5773009691821571e-01
10                                     1.5512026837664505e-01
11                                    -1.8219029111229101e-01
12                                     9.1595310718215472e-02
13                                     2.0402017734374733e-01
14                                     2.1267190684200554e-01
15                                     1.7890985612090082e-01
16                                    -6.0868154768521032e-02
17                                     4.3029179413070651e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 250
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4309074783031124e+00
1                                      1.3773463435376274e+00
2                                      9.7113964237925354e-01
3                                      1.3288548595339924e+00
4                                      9.6856896821204586e-01
5                                      1.2850013929359150e+00
6                                      9.9922945254235229e-01
7                                      1.4485570487251447e+00
8                                      9.6676486854255106e-01
9                                      1.3771153755970185e+00
10                                     9.6790300414410579e-01
11                                     9.6424730227720135e-01
12                                     1.0853688850897583e+00
13                                     9.7336418504198474e-01
14                                     1.7216753097036233e-01
15                                     6.0648201755683218e-01
16                                     8.8908247933808260e-01
17                                     8.8925937047589787e-01
18                                     2.8492649353958027e-01
19                                     7.6455173558179457e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1140560199682117e+00
1                                      6.1922261611375538e+00
2                                      5.7978575935585326e+00
3                                      6.2140680800652941e+00
4                                      6.1386370875576635e+00
5                                      6.1167431121792504e+00
6                                      8.4842722265399262e-01
7                                      8.4629010131989091e-01
8                                      8.4863127628625123e-01
9                                      8.5493147306504502e-01
10                                     8.4910792104760602e-01
11                                     5.9457646679800771e+00
12                                     7.3523365491632751e+00
13                                     6.9982533533600566e-01
14                                     6.9372483602425017e-01
15                                     8.1490720026081842e-01
16                                     1.1627204554976698e+00
17                                     2.8509744906898845e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
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13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1405601996821169e-01
1                                     -1.9222616113755375e-01
2                                      2.0214240644146741e-01
3                                     -2.1406808006529410e-01
4                                     -1.3863708755766346e-01
5                                     -1.1674311217925037e-01
6                                      1.5157277734600738e-01
7                                      1.5370989868010909e-01
8                                      1.5136872371374877e-01
9                                      1.4506852693495498e-01
10                                     1.5089207895239398e-01
11                                     5.4235332019922922e-02
12                                    -3.5233654916327506e-01
13                                     3.0017466466399434e-01
14                                     3.0627516397574983e-01
15                                     1.8509279973918158e-01
16                                    -1.6272045549766978e-01
17                                     4.9025509310115467e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8740987896774648e+00
1                                      3.9600516521671310e+00
2                                      3.5145529224878462e+00
3                                      3.9400218234195385e+00
4                                      3.9152408556677418e+00
5                                      3.8868718986375903e+00
6                                      9.6377485982637157e-01
7                                      9.6228756902077373e-01
8                                      9.6729261926505528e-01
9                                      9.7450285485965893e-01
10                                     9.6527533100008256e-01
11                                     3.8999278171135270e+00
12                                     3.2715570109421677e+00
13                                     9.2227533047694488e-01
14                                     9.1538782724265721e-01
15                                     9.8793646555426839e-01
16                                     1.0052036189634861e+00
17                                     1.7554174446389794e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8740987896775989e+00
1                                      3.9600516521675146e+00
2                                      3.5145529224877334e+00
3                                      3.9400218234194302e+00
4                                      3.9152408556677676e+00
5                                      3.8868718986375903e+00
6                                      9.6377485982635291e-01
7                                      9.6228756902075629e-01
8                                      9.6729261926513854e-01
9                                      9.7450285485968857e-01
10                                     9.6527533100011298e-01
11                                     3.8999278171135261e+00
12                                     3.2715570109422174e+00
13                                     9.2227533047693988e-01
14                                     9.1538782724266421e-01
15                                     9.8793646555427594e-01
16                                     1.0052036189634670e+00
17                                     1.7554174446389794e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 250
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670921537031470e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 250
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670921537031470e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840485341327991e+01
   &eCorr [&Type "Double"]      -3.8570996314984001e+00
   &eXC [&Type "Double"]      -9.2697584972826391e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 250
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7281841999999993e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1636975441300001e+02
$End
$SCF_Timings
   &GeometryIndex 250
   &TOTAL [&Type "Double"]       1.6034691000000002e+01
   &PREP [&Type "Double"]       1.6398360000000001e+00
   &FOCK [&Type "Double"]       1.3038642999999997e+01
   &DENS [&Type "Double"]       2.2834199999999960e-01
   &ETOT [&Type "Double"]       6.5613899999999870e-01
   &POP [&Type "Double"]       9.3093400000000059e-01
   &TRAFO [&Type "Double"]       4.0118099999999757e-01
   &DIIS [&Type "Double"]       5.9273000000000131e-02
   &SOSCF [&Type "Double"]       5.3284400000000032e-01
   &XC [&Type "Double"]       2.4199760000000028e+00
   &FOCKSTART [&Type "Double"]       1.0199299999999911e-01
   &SOLV [&Type "Double"]       2.0897070000000011e+00
   &SOLV_INIT [&Type "Double"]       1.1758999999999986e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       3.9999999996709334e-06
   &INT_BF [&Type "Double"]       1.4170800000001682e-01
   &INT_DENS [&Type "Double"]       1.2579199999998236e-01
   &INT_DENSIO [&Type "Double"]       4.6866067419999990e+03
   &INT_FUNC [&Type "Double"]       1.2727000000002153e-02
   &INT_POT [&Type "Double"]       1.2848599999998056e-01
   &INT_POTIO [&Type "Double"]       5.0980000000082626e-03
   &INT_SUM [&Type "Double"]       9.3800000000010542e-04
   &SPLITRIJ [&Type "Double"]       1.6585970000000014e+00
   &COSX [&Type "Double"]       6.6061899999999962e+00
$End
$VdW_Correction
   &GeometryIndex 250
   &vdW [&Type "Double"]      -3.5817601006380165e-02
$End
$Single_Point_Data
   &GeometryIndex 250
   &FinalEnergy [&Type "Double"]      -1.9671279713041533e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 250
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.9065267397774248e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.9328768860204007e-05
1                                      3.5210655217618101e-05
2                                      6.9956404730524383e-06
3                                     -8.0282022760085362e-06
4                                      3.5071528498049621e-06
5                                     -7.6499827738467423e-05
6                                      2.1979624767838398e-04
7                                      2.9504202936473087e-05
8                                     -2.1546849895953132e-04
9                                     -2.5246134191650124e-05
10                                    -5.9922366941593443e-05
11                                     4.0149959267368892e-05
12                                     6.4335560274033412e-05
13                                     3.4130975333309830e-05
14                                     5.3873377457085625e-05
15                                    -2.1619593403405363e-05
16                                     4.2190457759008027e-05
17                                    -7.1382350241028117e-06
18                                     4.6631282392312653e-06
19                                     9.3772696837893130e-06
20                                     4.1438346220152081e-06
21                                    -1.0744893241074617e-05
22                                     2.4001953295767171e-05
23                                     1.9164213535762587e-05
24                                     8.9490275022200230e-06
25                                    -1.2627737520818830e-05
26                                    -1.5701213342267400e-05
27                                    -6.7552015947557666e-06
28                                    -1.2588033256861683e-05
29                                     1.0824784337312536e-05
30                                    -1.0028628071209156e-05
31                                     2.7968876652505865e-05
32                                     2.5789312365977343e-05
33                                     3.2650141686861815e-03
34                                    -5.2302995020847122e-03
35                                    -1.1951768640811244e-02
36                                     2.7934098623937255e-04
37                                    -7.2078035313296988e-05
38                                     4.1925788341501050e-05
39                                     8.7795521206740848e-05
40                                    -1.1059532225446918e-05
41                                     6.0181687411076221e-05
42                                     1.1058040611456495e-04
43                                     2.0105173802188975e-06
44                                    -1.3796427109385973e-05
45                                     8.9238499558657626e-05
46                                    -7.6740932527630474e-05
47                                    -2.5153051760520883e-04
48                                    -2.7786491249240995e-03
49                                     4.8277075440192121e-03
50                                     1.2228279149589960e-02
51                                    -1.2493129671013758e-03
52                                     4.3970638476085880e-04
53                                     4.0575466256912579e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 251
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.576454081386    3.460273860648    3.025761314467
              C     -3.437279806888    4.924699082669    2.647858022557
              C     -1.194925270961    4.360209290687    3.928104035671
              C     -1.114455889683    2.286413800771    5.565445744867
              C     -3.257125577493    0.824656792294    5.934230739149
              C     -5.490794487717    1.408525528524    4.669642523661
              H     -7.309396119493    3.918225867359    2.042002009914
              H     -7.158903531066    0.262363366010    4.963221584230
              H     -3.493070114746    6.518022408146    1.364763883334
              H      0.612755438441    1.779644840671    6.539739178966
              H     -3.186515709406   -0.775917406120    7.204497949867
              C      0.976241813933    6.031009111339    3.526475316666
              N      2.867820586801    6.238414047422    5.329535158230
              H      2.784392133113    5.158738226391    6.902418996226
              H      3.699946995978    7.942437921857    5.564721170920
              H      0.617236354294    7.749545944710    2.482193243458
              H      1.956839297756    4.542040395663   -0.071717338557
              Cu     3.935581930087    4.489519518973    1.916095104697
$End
$SCF_Energy
   &GeometryIndex 251
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670921531470797e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 251
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670921531470797e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840568986988728e+01
   &eCorr [&Type "Double"]      -3.8570943522346193e+00
   &eXC [&Type "Double"]      -9.2697663339223354e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$Solvation_Details
   &GeometryIndex 251
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
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              H      0.616036696833    7.747145916793    2.478036861977
              H      1.968753137117    4.533775583380   -0.070836160003
              Cu     3.950867269851    4.486367829215    1.920906531389
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 254
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1398284393705715e-01
1                                     -1.9188287422452888e-01
2                                      1.9624209659059844e-01
3                                     -2.1387886322802796e-01
4                                     -1.3889557795992413e-01
5                                     -1.1672804861440422e-01
6                                      1.5157968358979923e-01
7                                      1.5370764450026408e-01
8                                      1.5138680828421169e-01
9                                      1.4539629545047905e-01
10                                     1.5088975331002841e-01
11                                     6.3836308921886520e-02
12                                    -3.5431319782647464e-01
13                                     2.9996843818962571e-01
14                                     3.0606819149394859e-01
15                                     1.8521768966021024e-01
16                                    -1.6261797741470607e-01
17                                     4.8800647321426283e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 254
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2052809360212535e-01
1                                     -7.6958543537464230e-02
2                                     -1.4514712021240861e-01
3                                     -8.6394955981763388e-02
4                                     -1.2093344229585234e-01
5                                     -1.0877857170864225e-01
6                                      1.5541456161380351e-01
7                                      1.5502776946019314e-01
8                                      1.6069714178763006e-01
9                                      1.5777868141518769e-01
10                                     1.5511814132157109e-01
11                                    -1.8119851101012063e-01
12                                     9.1476048436416768e-02
13                                     2.0393494465049544e-01
14                                     2.1256551203421525e-01
15                                     1.7868255589672666e-01
16                                    -6.0352292589101131e-02
17                                     4.2959617432147112e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 254
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4305017527966459e+00
1                                      1.3775606645844736e+00
2                                      9.7111977862659082e-01
3                                      1.3293563559242660e+00
4                                      9.6853319368866597e-01
5                                      1.2852903563591735e+00
6                                      1.0021050017587918e+00
7                                      1.4486937807377087e+00
8                                      9.6660973546452300e-01
9                                      1.3770118434033800e+00
10                                     9.6790343692403735e-01
11                                     9.6428567765334472e-01
12                                     1.0843178530834294e+00
13                                     9.7348049966818873e-01
14                                     1.6939696313783850e-01
15                                     5.9928908486522814e-01
16                                     8.8922707198878603e-01
17                                     8.8937148961367218e-01
18                                     2.8548543666074788e-01
19                                     7.6391594337772051e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139828439370589e+00
1                                      6.1918828742245262e+00
2                                      5.8037579034094007e+00
3                                      6.2138788632280191e+00
4                                      6.1388955779599197e+00
5                                      6.1167280486144051e+00
6                                      8.4842031641020088e-01
7                                      8.4629235549973614e-01
8                                      8.4861319171578820e-01
9                                      8.5460370454952095e-01
10                                     8.4911024668997159e-01
11                                     5.9361636910781153e+00
12                                     7.3543131978264720e+00
13                                     7.0003156181037418e-01
14                                     6.9393180850605152e-01
15                                     8.1478231033978976e-01
16                                     1.1626179774147063e+00
17                                     2.8511993526785737e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1398284393705893e-01
1                                     -1.9188287422452621e-01
2                                      1.9624209659059932e-01
3                                     -2.1387886322801908e-01
4                                     -1.3889557795991969e-01
5                                     -1.1672804861440511e-01
6                                      1.5157968358979912e-01
7                                      1.5370764450026386e-01
8                                      1.5138680828421180e-01
9                                      1.4539629545047905e-01
10                                     1.5088975331002841e-01
11                                     6.3836308921884743e-02
12                                    -3.5431319782647197e-01
13                                     2.9996843818962582e-01
14                                     3.0606819149394848e-01
15                                     1.8521768966021024e-01
16                                    -1.6261797741470629e-01
17                                     4.8800647321426283e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8738651947868776e+00
1                                      3.9587958264066421e+00
2                                      3.5257306361600005e+00
3                                      3.9393369163460061e+00
4                                      3.9153974736445214e+00
5                                      3.8868577456475126e+00
6                                      9.6376834195940153e-01
7                                      9.6229286802596548e-01
8                                      9.6727629237153023e-01
9                                      9.7445289347540309e-01
10                                     9.6529312046849591e-01
11                                     3.8906634067852472e+00
12                                     3.2722043429764778e+00
13                                     9.2244951476432435e-01
14                                     9.1558242705466264e-01
15                                     9.8707035391039410e-01
16                                     1.0049986659438850e+00
17                                     1.7505150577194684e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8738651947868208e+00
1                                      3.9587958264066607e+00
2                                      3.5257306361599401e+00
3                                      3.9393369163459688e+00
4                                      3.9153974736444699e+00
5                                      3.8868577456474345e+00
6                                      9.6376834195938543e-01
7                                      9.6229286802600178e-01
8                                      9.6727629237152790e-01
9                                      9.7445289347540975e-01
10                                     9.6529312046848337e-01
11                                     3.8906634067852197e+00
12                                     3.2722043429764494e+00
13                                     9.2244951476431569e-01
14                                     9.1558242705465598e-01
15                                     9.8707035391038112e-01
16                                     1.0049986659438628e+00
17                                     1.7505150577194328e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 254
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670922006054695e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 254
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670922006054695e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8839986507241548e+01
   &eCorr [&Type "Double"]      -3.8569819072141986e+00
   &eXC [&Type "Double"]      -9.2696968414455753e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 254
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7267777999999999e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1662102872200001e+02
$End
$SCF_Timings
   &GeometryIndex 254
   &TOTAL [&Type "Double"]       1.0538319000000001e+01
   &PREP [&Type "Double"]       2.3433579999999998e+00
   &FOCK [&Type "Double"]       8.3817889999999977e+00
   &DENS [&Type "Double"]       9.7036999999998486e-02
   &ETOT [&Type "Double"]       8.2457000000001557e-02
   &POP [&Type "Double"]       9.3214500000000022e-01
   &TRAFO [&Type "Double"]       4.3002000000001317e-02
   &DIIS [&Type "Double"]       5.6229999999999780e-02
   &SOSCF [&Type "Double"]       9.7259899999999933e-01
   &XC [&Type "Double"]       1.2262240000000006e+00
   &FOCKSTART [&Type "Double"]       3.0227000000000004e-02
   &SOLV [&Type "Double"]       1.7809499999999989e+00
   &SOLV_INIT [&Type "Double"]       9.1934000000000182e-02
   &INT_BF [&Type "Double"]       8.0549999999999233e-02
   &INT_DENS [&Type "Double"]       8.2413000000006953e-02
   &INT_DENSIO [&Type "Double"]       2.1691654400000002e+03
   &INT_FUNC [&Type "Double"]       7.1249999999887237e-03
   &INT_POT [&Type "Double"]       7.9243999999992543e-02
   &INT_POTIO [&Type "Double"]       3.0410000000111737e-03
   &INT_SUM [&Type "Double"]       5.2299999999982916e-04
   &SPLITRIJ [&Type "Double"]       4.4724600000000070e-01
   &COSX [&Type "Double"]       5.1059619999999999e+00
$End
$VdW_Correction
   &GeometryIndex 254
   &vdW [&Type "Double"]      -3.5800813097910091e-02
$End
$Single_Point_Data
   &GeometryIndex 254
   &FinalEnergy [&Type "Double"]      -1.9671280014185675e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 254
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7411813463183030e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9243437663906530e+01
1                                      2.0290122912356643e+00
2                                     -6.0341254617508557e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7051786149076296e+01
1                                     -8.5355859778265231e-01
2                                      7.1869686538170781e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.1916515148302338e+00
1                                      1.1754536934530120e+00
2                                      1.1528431920662223e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 255
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.577086749023    3.462255323242    3.027701728114
              C     -3.436780122248    4.924216665524    2.645842145811
              C     -1.193144878026    4.357332966861    3.922350681628
              C     -1.111816183597    2.283161553971    5.558899386584
              C     -3.255520256473    0.823839332451    5.931692277158
              C     -5.490907430922    1.410430406814    4.671403517608
              H     -7.311230594369    3.922321423260    2.047049871665
              H     -7.159830457575    0.266239005465    4.967982898366
              H     -3.493220032721    6.517785744199    1.363060155331
              H      0.616931377037    1.774260748296    6.529478814403
              H     -3.184255620714   -0.777026810752    7.201563295758
              C      0.979532044399    6.026768539302    3.518914262350
              N      2.866722628942    6.240223453978    5.329267552485
              H      2.777250898352    5.164338202821    6.904447221376
              H      3.693801612605    7.946604777715    5.565116204185
              H      0.618727048936    7.744486248832    2.473843851488
              H      1.945650492988    4.547062125518   -0.044870509111
              Cu     3.947070183973    4.484522890516    1.921245283121
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 255
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1404078947317675e-01
1                                     -1.9226822423143552e-01
2                                      1.9795518511094201e-01
3                                     -2.1440431801965243e-01
4                                     -1.3881640435180920e-01
5                                     -1.1720453673910036e-01
6                                      1.5143218679718951e-01
7                                      1.5351860997109612e-01
8                                      1.5120298730528470e-01
9                                      1.4523614981735455e-01
10                                     1.5075486244001068e-01
11                                     5.9013189741928151e-02
12                                    -3.5616361454195644e-01
13                                     2.9977453776038543e-01
14                                     3.0576470429561886e-01
15                                     1.8565781636975331e-01
16                                    -1.5997640473782981e-01
17                                     4.9256406248494855e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 255
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2073715855557410e-01
1                                     -7.7374396163962800e-02
2                                     -1.4547711508974182e-01
3                                     -8.6787197535032057e-02
4                                     -1.2117393889873895e-01
5                                     -1.0927056667603008e-01
6                                      1.5534511906475468e-01
7                                      1.5493239962407290e-01
8                                      1.6061513318371412e-01
9                                      1.5771984034679121e-01
10                                     1.5504793012549567e-01
11                                    -1.8289681210149933e-01
12                                     8.9673762680339664e-02
13                                     2.0365382023308176e-01
14                                     2.1223446439040339e-01
15                                     1.7852280387995378e-01
16                                    -5.6029575592180025e-02
17                                     4.3200148708368502e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 255
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4306184036528582e+00
1                                      1.3776064265765289e+00
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3                                      1.3298001857572361e+00
4                                      9.6859537590386069e-01
5                                      1.2859266859492222e+00
6                                      9.9911747094840864e-01
7                                      1.4482404820615744e+00
8                                      9.6673873642042896e-01
9                                      1.3775119911496663e+00
10                                     9.6792443668415451e-01
11                                     9.6433444492942244e-01
12                                     1.0820199278153857e+00
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17                                     8.8961558026987475e-01
18                                     2.8445091198969846e-01
19                                     7.5983705360680565e-01
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                                                         0

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6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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3                                      6.2144043180196498e+00
4                                      6.1388164043518048e+00
5                                      6.1172045367391013e+00
6                                      8.4856781320281105e-01
7                                      8.4648139002890321e-01
8                                      8.4879701269471508e-01
9                                      8.5476385018264511e-01
10                                     8.4924513755998965e-01
11                                     5.9409868102580674e+00
12                                     7.3561636145419556e+00
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14                                     6.9423529570438125e-01
15                                     8.1434218363024646e-01
16                                     1.1599764047378300e+00
17                                     2.8507435937515051e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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                                                         0

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3                                     -2.1440431801964976e-01
4                                     -1.3881640435180476e-01
5                                     -1.1720453673910125e-01
6                                      1.5143218679718895e-01
7                                      1.5351860997109679e-01
8                                      1.5120298730528492e-01
9                                      1.4523614981735489e-01
10                                     1.5075486244001035e-01
11                                     5.9013189741932592e-02
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16                                    -1.5997640473783004e-01
17                                     4.9256406248494855e-01
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                                                         0

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3                                      3.9395971993021153e+00
4                                      3.9152467896551748e+00
5                                      3.8870129001027820e+00
6                                      9.6379172224345488e-01
7                                      9.6234070768635727e-01
8                                      9.6727726328631036e-01
9                                      9.7452414875594950e-01
10                                     9.6531434918444692e-01
11                                     3.8945442711286677e+00
12                                     3.2692438143107942e+00
13                                     9.2257240408090690e-01
14                                     9.1574386326766488e-01
15                                     9.8713649697462957e-01
16                                     1.0056901006762051e+00
17                                     1.7463614848037565e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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1                                      3.9590875635671390e+00
2                                      3.5203114278982932e+00
3                                      3.9395971993021659e+00
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7                                      9.6234070768640034e-01
8                                      9.6727726328630892e-01
9                                      9.7452414875593996e-01
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14                                     9.1574386326766910e-01
15                                     9.8713649697467398e-01
16                                     1.0056901006762096e+00
17                                     1.7463614848037423e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Level [&Type "String"] "Relaxed density"
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   &State [&Type "Integer"] -1
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$End
$SCF_Energy
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0                                                        1
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$DFT_Energy
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$SCF_Timings
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   &INT_DENSIO [&Type "Double"]       2.3620419750000001e+03
   &INT_FUNC [&Type "Double"]       6.6590000000039673e-03
   &INT_POT [&Type "Double"]       6.9778999999996039e-02
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$VdW_Correction
   &GeometryIndex 255
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$Single_Point_Data
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8                                     -2.3375077088030595e-04
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10                                    -6.5789566718218594e-05
11                                     4.6150365722022663e-05
12                                     6.4802616585000512e-05
13                                     3.9901472218951885e-05
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15                                    -1.9738534259262041e-05
16                                     4.6730147945687610e-05
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19                                     1.0112562177590938e-05
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21                                    -8.6574817217921984e-06
22                                     2.7650784365128967e-05
23                                     1.9270534752291551e-05
24                                     1.0570891255991374e-05
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26                                    -1.6380680680484582e-05
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42                                     1.1672137309880936e-04
43                                    -2.5711124529740562e-07
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51                                    -1.2813808245572284e-03
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53                                     3.1718136032701403e-05
   &Method [&Type "String"] "SCF"
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              H      0.619646266310    7.744776799313    2.473816033880
              H      1.950126185585    4.546976195428   -0.046085822062
              Cu     3.950642320420    4.484222417434    1.921795182791
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$DFT_Energy
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              C     -5.579838738839    3.466006541913    3.033492009792
              C     -3.438806503467    4.926223677982    2.647804081244
              C     -1.192824167668    4.355494862472    3.917960047405
              C     -1.109495421661    2.279488981711    5.551807935024
              C     -3.253855800467    0.822009362811    5.928621705502
              C     -5.491864552145    1.412428682622    4.674801591213
              H     -7.315942738549    3.929120157582    2.057718015280
              H     -7.161368357184    0.269886650590    4.974497029427
              H     -3.496985119858    6.521404427855    1.367083479431
              H      0.621565274173    1.767823131464    6.516915062619
              H     -3.180988453388   -0.780371275142    7.196513833864
              C      0.981229420576    6.023993744839    3.512788057286
              N      2.860684703169    6.243305340143    5.329356731143
              H      2.762084398623    5.170922887641    6.906299814984
              H      3.680214332835    7.952874694978    5.567637864028
              H      0.618093193564    7.741131576064    2.467822447297
              H      1.962341027206    4.537372416714   -0.044015907009
              Cu     3.967651464639    4.479706735773    1.927884839793
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 260
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1397966302559492e-01
1                                     -1.9176123176754256e-01
2                                      1.9178028992169072e-01
3                                     -2.1412851014995304e-01
4                                     -1.3908945380938231e-01
5                                     -1.1713906126789464e-01
6                                      1.5146281730762201e-01
7                                      1.5353427637846018e-01
8                                      1.5126088969918305e-01
9                                      1.4568054840698375e-01
10                                     1.5074514066723443e-01
11                                     6.9130394674218998e-02
12                                    -3.5834861563531994e-01
13                                     2.9960242606103160e-01
14                                     3.0557035345825367e-01
15                                     1.8590801595334172e-01
16                                    -1.6016502170497193e-01
17                                     4.8993640483208267e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 260
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2070123927579779e-01
1                                     -7.7480342577109340e-02
2                                     -1.4559411348744700e-01
3                                     -8.6862130907032764e-02
4                                     -1.2112224954531037e-01
5                                     -1.0926416167958397e-01
6                                      1.5535085950651240e-01
7                                      1.5495018403811134e-01
8                                      1.6060276470284962e-01
9                                      1.5779397488692315e-01
10                                     1.5505203409478940e-01
11                                    -1.8146622570084947e-01
12                                     8.9484375903889024e-02
13                                     2.0359840952818131e-01
14                                     2.1213625645717793e-01
15                                     1.7828870165718746e-01
16                                    -5.5565246001581192e-02
17                                     4.3079814839860120e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 260
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4302134946384080e+00
1                                      1.3779344718224580e+00
2                                      9.7111479428650227e-01
3                                      1.3301992705883157e+00
4                                      9.6850430824483336e-01
5                                      1.2860170052741373e+00
6                                      1.0024411901520354e+00
7                                      1.4485188284869650e+00
8                                      9.6656222867850772e-01
9                                      1.3772499043936843e+00
10                                     9.6798725173641531e-01
11                                     9.6436652701815706e-01
12                                     1.0811223208935263e+00
13                                     9.7408115355443414e-01
14                                     1.7260394912267180e-01
15                                     5.9389624458632517e-01
16                                     8.8958198476419992e-01
17                                     8.8970453337783839e-01
18                                     2.8483533310870934e-01
19                                     7.5901914728149422e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139796630255976e+00
1                                      6.1917612317675355e+00
2                                      5.8082197100783093e+00
3                                      6.2141285101499522e+00
4                                      6.1390894538093832e+00
5                                      6.1171390612678920e+00
6                                      8.4853718269237810e-01
7                                      8.4646572362153982e-01
8                                      8.4873911030081695e-01
9                                      8.5431945159301659e-01
10                                     8.4925485933276601e-01
11                                     5.9308696053257766e+00
12                                     7.3583486156353191e+00
13                                     7.0039757393896873e-01
14                                     6.9442964654174644e-01
15                                     8.1409198404665828e-01
16                                     1.1601650217049717e+00
17                                     2.8510063595167896e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1397966302559759e-01
1                                     -1.9176123176753546e-01
2                                      1.9178028992169072e-01
3                                     -2.1412851014995216e-01
4                                     -1.3908945380938320e-01
5                                     -1.1713906126789198e-01
6                                      1.5146281730762190e-01
7                                      1.5353427637846018e-01
8                                      1.5126088969918305e-01
9                                      1.4568054840698341e-01
10                                     1.5074514066723399e-01
11                                     6.9130394674223439e-02
12                                    -3.5834861563531906e-01
13                                     2.9960242606103127e-01
14                                     3.0557035345825356e-01
15                                     1.8590801595334172e-01
16                                    -1.6016502170497171e-01
17                                     4.8993640483210399e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8738319318588186e+00
1                                      3.9575918867011346e+00
2                                      3.5320166157714290e+00
3                                      3.9388636375677688e+00
4                                      3.9154297218525098e+00
5                                      3.8869556419260531e+00
6                                      9.6378308421212810e-01
7                                      9.6233967341378268e-01
8                                      9.6725335451861683e-01
9                                      9.7439609248682180e-01
10                                     9.6533671468317195e-01
11                                     3.8848890853453284e+00
12                                     3.2697811526537315e+00
13                                     9.2271232332246078e-01
14                                     9.1593562114516791e-01
15                                     9.8637979395184106e-01
16                                     1.0053727302964677e+00
17                                     1.7402330131232375e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8738319318590326e+00
1                                      3.9575918867014117e+00
2                                      3.5320166157715196e+00
3                                      3.9388636375678727e+00
4                                      3.9154297218525542e+00
5                                      3.8869556419262450e+00
6                                      9.6378308421217329e-01
7                                      9.6233967341381721e-01
8                                      9.6725335451867722e-01
9                                      9.7439609248684678e-01
10                                     9.6533671468317761e-01
11                                     3.8848890853453337e+00
12                                     3.2697811526537439e+00
13                                     9.2271232332246256e-01
14                                     9.1593562114517191e-01
15                                     9.8637979395182618e-01
16                                     1.0053727302964521e+00
17                                     1.7402330131232446e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 260
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670916908973868e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 260
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670916908973868e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840417386419759e+01
   &eCorr [&Type "Double"]      -3.8570093756518293e+00
   &eXC [&Type "Double"]      -9.2697426762071586e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 260
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7213268000000005e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1645529025400003e+02
$End
$SCF_Timings
   &GeometryIndex 260
   &TOTAL [&Type "Double"]       1.2753443000000001e+01
   &PREP [&Type "Double"]       1.5132420000000000e+00
   &FOCK [&Type "Double"]       8.2149899999999967e+00
   &DENS [&Type "Double"]       9.1715000000000657e-02
   &ETOT [&Type "Double"]       8.1861799999999896e-01
   &POP [&Type "Double"]       7.1295699999999940e-01
   &TRAFO [&Type "Double"]       3.9481999999999573e-02
   &DIIS [&Type "Double"]       5.5193000000000048e-02
   &SOSCF [&Type "Double"]       2.4636299999999878e-01
   &XC [&Type "Double"]       3.6416229999999965e+00
   &FOCKSTART [&Type "Double"]       2.5681000000000287e-02
   &SOLV [&Type "Double"]       5.3317100000000073e-01
   &SOLV_INIT [&Type "Double"]       1.1587499999999995e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.4165999999993506e-02
   &INT_DENS [&Type "Double"]       6.4157999999999937e-02
   &INT_DENSIO [&Type "Double"]       2.5110739800000001e+03
   &INT_FUNC [&Type "Double"]       5.9070000000192024e-03
   &INT_POT [&Type "Double"]       5.5326000000006204e-02
   &INT_POTIO [&Type "Double"]       2.8049999999857356e-03
   &INT_SUM [&Type "Double"]       1.1720000000012831e-03
   &SPLITRIJ [&Type "Double"]       1.6318900000000005e+00
   &COSX [&Type "Double"]       5.1099760000000014e+00
$End
$VdW_Correction
   &GeometryIndex 260
   &vdW [&Type "Double"]      -3.5804220568300987e-02
$End
$Single_Point_Data
   &GeometryIndex 260
   &FinalEnergy [&Type "Double"]      -1.9671274951179550e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 260
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7390679366822011e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9324507118145775e+01
1                                      1.9981521770733512e+00
2                                     -6.0485352893732625e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7120402704657387e+01
1                                     -8.2423739747396052e-01
2                                      7.1738534605762405e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2041044134883876e+00
1                                      1.1739147795993907e+00
2                                      1.1253181712029781e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 261
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.578420161384    3.465054108626    3.031121705218
              C     -3.436992101057    4.924520145612    2.644787466263
              C     -1.191343470932    4.354140630794    3.915691015824
              C     -1.108764830690    2.279248852685    5.550993195721
              C     -3.253518813416    0.822514739129    5.928450641799
              C     -5.491184031442    1.412579679498    4.673851008371
              H     -7.314258988246    3.927897458734    2.054747642141
              H     -7.160997757512    0.270623833476    4.974054721974
              H     -3.494599487797    6.518842478509    1.362971728178
              H      0.622015811664    1.767858992350    6.516748960309
              H     -3.181227970908   -0.779008037220    7.197460080656
              C      0.983141138839    6.021897040597    3.509774278397
              N      2.863924761866    6.242424852886    5.328526119791
              H      2.765878065716    5.171378613621    6.906412495499
              H      3.684128165416    7.951838958099    5.565603768110
              H      0.620745584254    7.738477701467    2.463635708003
              H      1.939494944819    4.550670881976   -0.017987646500
              Cu     3.963873102370    4.477861667174    1.928145748568
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 261
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1408018105034934e-01
1                                     -1.9215766516615496e-01
2                                      1.9344870456090479e-01
3                                     -2.1464664757826490e-01
4                                     -1.3903083202350608e-01
5                                     -1.1759617049857685e-01
6                                      1.5130281629492082e-01
7                                      1.5334238248518628e-01
8                                      1.5105936044168300e-01
9                                      1.4551516477172588e-01
10                                     1.5059022072183370e-01
11                                     6.4354781595810984e-02
12                                    -3.6020725728613101e-01
13                                     2.9940192979465174e-01
14                                     3.0525972712234850e-01
15                                     1.8637631869843296e-01
16                                    -1.5742051705344284e-01
17                                     4.9448786416840207e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 261
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2091753209723510e-01
1                                     -7.7908849583979034e-02
2                                     -1.4590209830609968e-01
3                                     -8.7259899965409282e-02
4                                     -1.2136739393706719e-01
5                                     -1.0977084931603631e-01
6                                      1.5528165871964816e-01
7                                      1.5485490201131258e-01
8                                      1.6052003590971953e-01
9                                      1.5773408527718102e-01
10                                     1.5498212985995719e-01
11                                    -1.8323271976147737e-01
12                                     8.7690403203876777e-02
13                                     2.0331433783661013e-01
14                                     2.1180097111862939e-01
15                                     1.7812626932927222e-01
16                                    -5.1118267367375569e-02
17                                     4.3317281706798383e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 261
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4302984110425632e+00
1                                      1.3778999154629334e+00
2                                      9.7121100073229127e-01
3                                      1.3306711898863106e+00
4                                      9.6857950972790674e-01
5                                      1.2866219471521025e+00
6                                      9.9958485355354454e-01
7                                      1.4479905416807990e+00
8                                      9.6671043011472257e-01
9                                      1.3776648159056628e+00
10                                     9.6806846679245573e-01
11                                     9.6443154392820885e-01
12                                     1.0787692647011915e+00
13                                     9.7473576635054859e-01
14                                     1.7874227233183765e-01
15                                     5.9656589027926354e-01
16                                     8.8982419565528637e-01
17                                     8.8995944906027113e-01
18                                     2.8379377731812694e-01
19                                     7.5474872476083887e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1140801810503493e+00
1                                      6.1921576651661576e+00
2                                      5.8065512954390970e+00
3                                      6.2146466475782640e+00
4                                      6.1390308320235043e+00
5                                      6.1175961704985715e+00
6                                      8.4869718370507918e-01
7                                      8.4665761751481372e-01
8                                      8.4894063955831645e-01
9                                      8.5448483522827456e-01
10                                     8.4940977927816674e-01
11                                     5.9356452184041899e+00
12                                     7.3602072572861346e+00
13                                     7.0059807020534826e-01
14                                     6.9474027287765194e-01
15                                     8.1362368130156715e-01
16                                     1.1574205170534426e+00
17                                     2.8505512135831573e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1408018105034934e-01
1                                     -1.9215766516615762e-01
2                                      1.9344870456090302e-01
3                                     -2.1464664757826402e-01
4                                     -1.3903083202350430e-01
5                                     -1.1759617049857152e-01
6                                      1.5130281629492082e-01
7                                      1.5334238248518628e-01
8                                      1.5105936044168355e-01
9                                      1.4551516477172544e-01
10                                     1.5059022072183326e-01
11                                     6.4354781595810095e-02
12                                    -3.6020725728613456e-01
13                                     2.9940192979465174e-01
14                                     3.0525972712234806e-01
15                                     1.8637631869843285e-01
16                                    -1.5742051705344262e-01
17                                     4.9448786416842694e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8738364799580358e+00
1                                      3.9579475151228944e+00
2                                      3.5267898079031283e+00
3                                      3.9389786752957621e+00
4                                      3.9151838692898586e+00
5                                      3.8869481517571973e+00
6                                      9.6380810003473361e-01
7                                      9.6238059364774875e-01
8                                      9.6726642066638824e-01
9                                      9.7446452725840271e-01
10                                     9.6536224128460502e-01
11                                     3.8888128913534388e+00
12                                     3.2667398525795566e+00
13                                     9.2284041100735881e-01
14                                     9.1609849877782890e-01
15                                     9.8641163518610675e-01
16                                     1.0060651218635899e+00
17                                     1.7357925875123570e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8738364799584950e+00
1                                      3.9579475151232089e+00
2                                      3.5267898079030360e+00
3                                      3.9389786752957852e+00
4                                      3.9151838692899847e+00
5                                      3.8869481517572444e+00
6                                      9.6380810003478823e-01
7                                      9.6238059364772865e-01
8                                      9.6726642066638446e-01
9                                      9.7446452725846133e-01
10                                     9.6536224128468029e-01
11                                     3.8888128913534166e+00
12                                     3.2667398525794997e+00
13                                     9.2284041100736625e-01
14                                     9.1609849877781047e-01
15                                     9.8641163518611141e-01
16                                     1.0060651218636059e+00
17                                     1.7357925875124209e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 261
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670911809683821e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 261
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670911809683821e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8841468685591437e+01
   &eCorr [&Type "Double"]      -3.8571778738023079e+00
   &eXC [&Type "Double"]      -9.2698646559393751e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 261
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7188890999999999e-02
   &NPoints [&Type "Integer"] 1633
   &SurfaceArea [&Type "Double"]       6.1604212588099995e+02
$End
$SCF_Timings
   &GeometryIndex 261
   &TOTAL [&Type "Double"]       8.9825040000000005e+00
   &PREP [&Type "Double"]       1.7345600000000001e+00
   &FOCK [&Type "Double"]       7.4974669999999977e+00
   &DENS [&Type "Double"]       9.0199000000001917e-02
   &ETOT [&Type "Double"]       5.0496000000000762e-02
   &POP [&Type "Double"]       7.1226799999999990e-01
   &TRAFO [&Type "Double"]       3.8835000000000619e-02
   &DIIS [&Type "Double"]       5.2016000000000062e-02
   &SOSCF [&Type "Double"]       3.0189700000000119e-01
   &XC [&Type "Double"]       1.6073909999999998e+00
   &FOCKSTART [&Type "Double"]       2.5427999999998674e-02
   &SOLV [&Type "Double"]       6.5478800000000081e-01
   &SOLV_INIT [&Type "Double"]       9.2686999999999964e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.8598000000010160e-02
   &INT_DENS [&Type "Double"]       8.4186999999986689e-02
   &INT_DENSIO [&Type "Double"]       2.1815475819999997e+03
   &INT_FUNC [&Type "Double"]       6.6719999999822477e-03
   &INT_POT [&Type "Double"]       8.8497000000000714e-02
   &INT_POTIO [&Type "Double"]       1.3140000000013696e-02
   &INT_SUM [&Type "Double"]       1.5710000000006552e-03
   &SPLITRIJ [&Type "Double"]       5.6250199999999939e-01
   &COSX [&Type "Double"]       5.0683240000000014e+00
$End
$VdW_Correction
   &GeometryIndex 261
   &vdW [&Type "Double"]      -3.5825306908316437e-02
$End
$Single_Point_Data
   &GeometryIndex 261
   &FinalEnergy [&Type "Double"]      -1.9671270062752903e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 261
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8647196249000818e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.0203110917699201e-05
1                                      2.6700017415395723e-05
2                                      1.6300064719716229e-05
3                                      1.3307912831364696e-06
4                                      3.7753475245511323e-05
5                                     -9.0889601699313899e-05
6                                      2.7727897379507691e-04
7                                      6.3684540930983093e-05
8                                     -3.1479932567520538e-04
9                                     -2.9529165405833380e-05
10                                    -9.4233704105473352e-05
11                                     6.1785376123658551e-05
12                                     8.9192733706149854e-05
13                                     4.5578553729267953e-05
14                                     6.6618790884678282e-05
15                                    -2.4023188819313995e-05
16                                     6.0528852193700820e-05
17                                    -2.1860465671742904e-05
18                                     7.5482020759709903e-06
19                                     1.1145047823136723e-05
20                                     1.5709175987946636e-06
21                                    -1.1864264293508974e-05
22                                     2.9168929761479195e-05
23                                     1.9595608994013941e-05
24                                     9.6475484440167072e-06
25                                    -1.8988201768252200e-05
26                                    -1.9118374909872287e-05
27                                    -5.4305631585190386e-06
28                                    -1.7506749235464175e-05
29                                     8.9826702625066192e-06
30                                    -9.0237881884072414e-06
31                                     3.0618074191859766e-05
32                                     2.7371947643461931e-05
33                                     3.0366679442561245e-03
34                                    -5.1892752103290555e-03
35                                    -1.1639640830415729e-02
36                                     3.5634363919893864e-04
37                                    -3.4770538704163303e-05
38                                     1.1947816604436924e-04
39                                     9.4976436063149219e-05
40                                    -1.4241584780825558e-05
41                                     7.5581881885917557e-05
42                                     1.2957283172712104e-04
43                                     2.2666044557491339e-06
44                                     4.4807554581798297e-06
45                                     6.9689057459253477e-05
46                                    -1.2543092087556292e-04
47                                    -3.3093245934850355e-04
48                                    -2.8007912013278823e-03
49                                     4.7916787556459336e-03
50                                     1.1968357116373294e-02
51                                    -1.1613829936582608e-03
52                                     3.9532373602781898e-04
53                                     4.7117635466760433e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 262
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.578930225999    3.465241800342    3.032140536802
              C     -3.437588879253    4.924784114316    2.645417609073
              C     -1.191354351576    4.354025199646    3.915003405363
              C     -1.108665970104    2.279425574489    5.550477846498
              C     -3.253405950186    0.822539805411    5.928445731884
              C     -5.491364626051    1.412575170595    4.674599321934
              H     -7.315106136969    3.928374559893    2.056463855532
              H     -7.161162537137    0.270722670256    4.975338779998
              H     -3.495619534083    6.519284840324    1.363816399012
              H      0.622299712031    1.768188431884    6.515944882510
              H     -3.180836409924   -0.778913894107    7.197544538656
              C      0.984237183825    6.021151748571    3.507494248880
              N      2.862325607398    6.241627293134    5.327801268374
              H      2.761835149850    5.170453563268    6.905241627240
              H      3.680824858150    7.951497113239    5.566278899777
              H      0.622043029308    7.739228879829    2.464045312864
              H      1.944609205128    4.550885909153   -0.019576267983
              Cu     3.967753837150    4.477729817771    1.928510641908
$End
$SCF_Energy
   &GeometryIndex 262
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670911790837567e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 262
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670911790837567e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8841604101385713e+01
   &eCorr [&Type "Double"]      -3.8571756750305091e+00
   &eXC [&Type "Double"]      -9.2698779776416217e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 262
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7199904000000004e-02
   &NPoints [&Type "Integer"] 1633
   &SurfaceArea [&Type "Double"]       6.1608507011999995e+02
$End
$SCF_Timings
   &GeometryIndex 262
   &TOTAL [&Type "Double"]       1.3439485999999999e+01
   &PREP [&Type "Double"]       4.1189169999999997e+00
   &FOCK [&Type "Double"]       8.3911890000000007e+00
   &DENS [&Type "Double"]       8.9021999999996382e-02
   &ETOT [&Type "Double"]       2.7096800000000254e-01
   &TRAFO [&Type "Double"]       4.5674000000001769e-02
   &DIIS [&Type "Double"]       5.4374000000000144e-02
   &SOSCF [&Type "Double"]       3.2106600000000185e-01
   &XC [&Type "Double"]       1.4489109999999998e+00
   &FOCKSTART [&Type "Double"]       2.7391000000000609e-02
   &SOLV [&Type "Double"]       1.5212729999999990e+00
   &SOLV_INIT [&Type "Double"]       3.0874400000000035e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.0863099999998482e-01
   &INT_DENS [&Type "Double"]       9.3884999999999330e-02
   &INT_DENSIO [&Type "Double"]       3.1974553980000001e+03
   &INT_FUNC [&Type "Double"]       1.0369000000001627e-02
   &INT_POT [&Type "Double"]       9.3486000000004843e-02
   &INT_POTIO [&Type "Double"]       4.9599999999996314e-03
   &INT_SUM [&Type "Double"]       9.0900000000271319e-04
   &SPLITRIJ [&Type "Double"]       4.7558899999999937e-01
   &COSX [&Type "Double"]       5.0304360000000008e+00
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$VdW_Correction
   &GeometryIndex 262
   &vdW [&Type "Double"]      -3.5821292810623379e-02
$End
$Single_Point_Data
   &GeometryIndex 262
   &FinalEnergy [&Type "Double"]      -1.9671270003765674e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
   &GeometryIndex 262
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   &gradNorm [&Type "Double"]       1.8635285059537293e-02
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1                                      4.3322733061063420e-06
2                                     -3.4625994292119844e-06
3                                     -1.9381548312553194e-05
4                                      3.5203131871065847e-05
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7                                     -7.0688120262324972e-06
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9                                     -2.7508852663660091e-05
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11                                     6.4639883625140250e-05
12                                     2.5325459065635907e-05
13                                     1.8474944199545847e-05
14                                     2.7573881340245144e-05
15                                    -1.2291463574233791e-05
16                                     3.6069055721157597e-05
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18                                     1.0218922422182354e-06
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   &Method [&Type "String"] "SCF"
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                                                         0

0                                     -1.9670911858340132e+03
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0                                                        1
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$VdW_Correction
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$Single_Point_Data
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12                                    -4.6719193979831707e-05
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14                                     2.1369969564340413e-07
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$SCF_Energy
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                                                         0

0                                     -1.9670912287154426e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$Geometry
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0                                     -1.9670911987646948e+03
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$DFT_Energy
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32                                     2.9238501636599372e-05
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34                                    -4.9557840207132171e-03
35                                    -1.1744119505311975e-02
36                                     8.3072230702734755e-05
37                                    -6.6099194635834812e-06
38                                     1.7403173646467440e-05
39                                    -1.5939109568607846e-05
40                                     5.0222730997950371e-07
41                                    -1.3457131069449812e-05
42                                    -5.9940736854480398e-06
43                                    -3.2907065348849909e-06
44                                    -2.4370363812325710e-05
45                                    -7.2536311823975303e-05
46                                     5.3502486157253157e-05
47                                     9.2745731339702537e-05
48                                    -3.0752016128223624e-03
49                                     4.6989960174396109e-03
50                                     1.1358267098663761e-02
51                                    -2.1346038298797679e-04
52                                     8.5346992039654640e-05
53                                     1.2664666494373257e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 266
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.581206236963    3.468430326084    3.036687096288
              C     -3.439147086033    4.926238923677    2.646638153997
              C     -1.191252550228    4.352540467865    3.911533017991
              C     -1.106797612143    2.276154755501    5.544389759052
              C     -3.252146374633    0.820975838358    5.925719512737
              C     -5.492263629066    1.414340507475    4.677258722915
              H     -7.318901660223    3.934090794405    2.064923170592
              H     -7.162529281389    0.273829985679    4.980458696260
              H     -3.498454549650    6.522025356416    1.366681462418
              H      0.626019697782    1.762212901249    6.505219073913
              H     -3.178217965827   -0.781857945768    7.193008295428
              C      0.985258201369    6.019033902708    3.503068749750
              N      2.858091842183    6.244812959122    5.328215699972
              H      2.751404808654    5.176517029323    6.907270109654
              H      3.670747941897    7.957312303126    5.567927719431
              H      0.620424923953    7.736495871598    2.459396566357
              H      1.957181821222    4.541304473643   -0.017712712232
              Cu     3.983681670654    4.474364147552    1.934305543800
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 266
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1412449320850637e-01
1                                     -1.9176189894123219e-01
2                                      1.8704781581521956e-01
3                                     -2.1425993604924720e-01
4                                     -1.3937341991413543e-01
5                                     -1.1750163069902264e-01
6                                      1.5130590073110661e-01
7                                      1.5336264014977452e-01
8                                      1.5108799736904188e-01
9                                      1.4587174719728502e-01
10                                     1.5058481697938686e-01
11                                     7.4592386230662555e-02
12                                    -3.6235837941662030e-01
13                                     2.9921382333841073e-01
14                                     3.0504766275414386e-01
15                                     1.8652089412055406e-01
16                                    -1.5721588062030878e-01
17                                     4.9195995416341987e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 266
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2089334317805545e-01
1                                     -7.8073930098311983e-02
2                                     -1.4594503507856071e-01
3                                     -8.7378611317664223e-02
4                                     -1.2133230653938476e-01
5                                     -1.0980383603644395e-01
6                                      1.5528283161707257e-01
7                                      1.5486873755587327e-01
8                                      1.6050150777822614e-01
9                                      1.5779074944047300e-01
10                                     1.5498165235433281e-01
11                                    -1.8207266510216424e-01
12                                     8.7480636269051892e-02
13                                     2.0323370556720144e-01
14                                     2.1169563104644495e-01
15                                     1.7789377999206235e-01
16                                    -5.0603385640183962e-02
17                                     4.3237388136994426e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 266
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4298424682211384e+00
1                                      1.3781057349326777e+00
2                                      9.7121571654941519e-01
3                                      1.3311041248040771e+00
4                                      9.6854107363166220e-01
5                                      1.2868939236806858e+00
6                                      1.0025321704802896e+00
7                                      1.4481198841720322e+00
8                                      9.6656335898337986e-01
9                                      1.3775967944288205e+00
10                                     9.6808632797741057e-01
11                                     9.6444126468377489e-01
12                                     1.0776275093616301e+00
13                                     9.7482005561108598e-01
14                                     1.7566519695379454e-01
15                                     5.8891427169502808e-01
16                                     8.8996493324602832e-01
17                                     8.9006600053760465e-01
18                                     2.8449577161784739e-01
19                                     7.5409678452340301e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141244932085055e+00
1                                      6.1917618989412313e+00
2                                      5.8129521841847813e+00
3                                      6.2142599360492472e+00
4                                      6.1393734199141381e+00
5                                      6.1175016306990235e+00
6                                      8.4869409926889361e-01
7                                      8.4663735985022526e-01
8                                      8.4891200263095845e-01
9                                      8.5412825280271476e-01
10                                     8.4941518302061292e-01
11                                     5.9254076137693321e+00
12                                     7.3623583794166194e+00
13                                     7.0078617666158949e-01
14                                     6.9495233724585592e-01
15                                     8.1347910587944572e-01
16                                     1.1572158806203092e+00
17                                     2.8508040045836591e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1412449320850548e-01
1                                     -1.9176189894123130e-01
2                                      1.8704781581521868e-01
3                                     -2.1425993604924720e-01
4                                     -1.3937341991413810e-01
5                                     -1.1750163069902353e-01
6                                      1.5130590073110639e-01
7                                      1.5336264014977474e-01
8                                      1.5108799736904155e-01
9                                      1.4587174719728524e-01
10                                     1.5058481697938708e-01
11                                     7.4592386230667884e-02
12                                    -3.6235837941661941e-01
13                                     2.9921382333841051e-01
14                                     3.0504766275414408e-01
15                                     1.8652089412055428e-01
16                                    -1.5721588062030922e-01
17                                     4.9195995416340921e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8736369373144468e+00
1                                      3.9565485805094855e+00
2                                      3.5388068008587688e+00
3                                      3.9380459141071613e+00
4                                      3.9154200132575774e+00
5                                      3.8868645520643170e+00
6                                      9.6380830892019964e-01
7                                      9.6237858636367102e-01
8                                      9.6723030174002023e-01
9                                      9.7439054192158281e-01
10                                     9.6538144233847489e-01
11                                     3.8786828659582095e+00
12                                     3.2674278781739901e+00
13                                     9.2299861279967077e-01
14                                     9.1629910861268260e-01
15                                     9.8544068752603065e-01
16                                     1.0059089309520610e+00
17                                     1.7307806930135428e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8736369373145338e+00
1                                      3.9565485805094722e+00
2                                      3.5388068008587172e+00
3                                      3.9380459141070157e+00
4                                      3.9154200132575800e+00
5                                      3.8868645520643827e+00
6                                      9.6380830892021452e-01
7                                      9.6237858636368967e-01
8                                      9.6723030174001912e-01
9                                      9.7439054192151819e-01
10                                     9.6538144233847900e-01
11                                     3.8786828659582655e+00
12                                     3.2674278781741091e+00
13                                     9.2299861279967721e-01
14                                     9.1629910861269792e-01
15                                     9.8544068752605107e-01
16                                     1.0059089309520717e+00
17                                     1.7307806930135641e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 266
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670912045015898e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 266
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670912045015898e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840963140777831e+01
   &eCorr [&Type "Double"]      -3.8570565216668022e+00
   &eXC [&Type "Double"]      -9.2698019662444636e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 266
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7168133000000004e-02
   &NPoints [&Type "Integer"] 1634
   &SurfaceArea [&Type "Double"]       6.1629095883399998e+02
$End
$SCF_Timings
   &GeometryIndex 266
   &TOTAL [&Type "Double"]       8.3570320000000002e+00
   &PREP [&Type "Double"]       1.3915780000000000e+00
   &FOCK [&Type "Double"]       6.4130279999999997e+00
   &DENS [&Type "Double"]       8.1020999999999788e-02
   &ETOT [&Type "Double"]       1.0544000000000020e-01
   &POP [&Type "Double"]       1.2852160000000001e+00
   &TRAFO [&Type "Double"]       4.0183999999999997e-02
   &DIIS [&Type "Double"]       5.0294000000000061e-02
   &SOSCF [&Type "Double"]       2.6769200000000071e-01
   &XC [&Type "Double"]       1.3468720000000007e+00
   &FOCKSTART [&Type "Double"]       5.8600999999999903e-02
   &SOLV [&Type "Double"]       8.5220800000000052e-01
   &SOLV_INIT [&Type "Double"]       9.9962000000000106e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.6437000000001856e-02
   &INT_DENS [&Type "Double"]       7.0071999999996137e-02
   &INT_DENSIO [&Type "Double"]       1.5992581009999997e+03
   &INT_FUNC [&Type "Double"]       6.0289999999931787e-03
   &INT_POT [&Type "Double"]       6.5430000000000099e-02
   &INT_POTIO [&Type "Double"]       2.9110000000067693e-03
   &INT_SUM [&Type "Double"]       9.3899999999980110e-04
   &SPLITRIJ [&Type "Double"]       3.9727799999999935e-01
   &COSX [&Type "Double"]       4.2807440000000003e+00
$End
$VdW_Correction
   &GeometryIndex 266
   &vdW [&Type "Double"]      -3.5807108264029691e-02
$End
$Single_Point_Data
   &GeometryIndex 266
   &FinalEnergy [&Type "Double"]      -1.9671270116098538e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 266
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7378643347332767e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9403930550310172e+01
1                                      1.9717612545471166e+00
2                                     -6.0669197714490606e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7185690857840253e+01
1                                     -7.9966070357955488e-01
2                                      7.1630466256849132e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2182396924699184e+00
1                                      1.1721005509675617e+00
2                                      1.0961268542358527e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 267
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.579814315068    3.467488309563    3.034345501746
              C     -3.437363311137    4.924546033987    2.643642185363
              C     -1.189791130823    4.351186576533    3.909264215685
              C     -1.106070692538    2.275903897369    5.543562018951
              C     -3.251809218296    0.821470415230    5.925543645253
              C     -5.491594410433    1.414491352721    4.676324210060
              H     -7.317253319410    3.932886531994    2.061997385271
              H     -7.162166857454    0.274566881600    4.980038590827
              H     -3.496111424539    6.519482406373    1.362599762969
              H      0.626475529198    1.762229583041    6.505023336045
              H     -3.178445362554   -0.780513911421    7.193939733292
              C      0.987146766394    6.016937649968    3.500047241751
              N      2.861316022280    6.243931443428    5.327358018377
              H      2.755187431385    5.176962228403    6.907347736286
              H      3.674650575167    7.956276072351    5.565875272401
              H      0.623041368529    7.733848964295    2.455214461217
              H      1.934578235429    4.554607777959    0.008372892054
              Cu     3.979918075431    4.472520384618    1.934492430773
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 267
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1416937922559622e-01
1                                     -1.9220175714123666e-01
2                                      1.8862468949758426e-01
3                                     -2.1477013351326057e-01
4                                     -1.3930129680436920e-01
5                                     -1.1802412085528147e-01
6                                      1.5117059073540318e-01
7                                      1.5316444506232785e-01
8                                      1.5089713911679015e-01
9                                      1.4568557032759877e-01
10                                     1.5043706261604850e-01
11                                     6.9736767101002073e-02
12                                    -3.6418283027267684e-01
13                                     2.9901219239974641e-01
14                                     3.0473854714242865e-01
15                                     1.8698353502931009e-01
16                                    -1.5436917384538429e-01
17                                     4.9656815262912701e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 267
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2110966519249544e-01
1                                     -7.8508553682317128e-02
2                                     -1.4626278656390390e-01
3                                     -8.7781594732904367e-02
4                                     -1.2157787794118047e-01
5                                     -1.1031457184472782e-01
6                                      1.5521291712138707e-01
7                                      1.5477257844654346e-01
8                                      1.6041801545056578e-01
9                                      1.5773036043854938e-01
10                                     1.5491143000830743e-01
11                                    -1.8389725579177707e-01
12                                     8.5669995526274079e-02
13                                     2.0294767972777450e-01
14                                     2.1135793086677124e-01
15                                     1.7772742287427801e-01
16                                    -4.6027839163232054e-02
17                                     4.3473181445168763e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 267
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4300253025561538e+00
1                                      1.3781913750603108e+00
2                                      9.7122213941612145e-01
3                                      1.3316386317338547e+00
4                                      9.6859109217819028e-01
5                                      1.2874778491763339e+00
6                                      9.9971234740832282e-01
7                                      1.4475931754538596e+00
8                                      9.6674148480865862e-01
9                                      1.3780338376517813e+00
10                                     9.6815262982332806e-01
11                                     9.6450903194677373e-01
12                                     1.0753512118594610e+00
13                                     9.7548869048280673e-01
14                                     1.8198672769055030e-01
15                                     5.9144821219854737e-01
16                                     8.9020093712693682e-01
17                                     8.9031311628111609e-01
18                                     2.8339381455522339e-01
19                                     7.4963386679316280e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141693792256016e+00
1                                      6.1922017571412349e+00
2                                      5.8113753105024166e+00
3                                      6.2147701335132606e+00
4                                      6.1393012968043710e+00
5                                      6.1180241208552832e+00
6                                      8.4882940926459738e-01
7                                      8.4683555493767182e-01
8                                      8.4910286088320985e-01
9                                      8.5431442967240134e-01
10                                     8.4956293738395194e-01
11                                     5.9302632328989997e+00
12                                     7.3641828302726795e+00
13                                     7.0098780760025348e-01
14                                     6.9526145285757146e-01
15                                     8.1301646497069036e-01
16                                     1.1543691738453841e+00
17                                     2.8503431847370884e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1416937922560155e-01
1                                     -1.9220175714123489e-01
2                                      1.8862468949758338e-01
3                                     -2.1477013351326057e-01
4                                     -1.3930129680437098e-01
5                                     -1.1802412085528324e-01
6                                      1.5117059073540262e-01
7                                      1.5316444506232818e-01
8                                      1.5089713911679015e-01
9                                      1.4568557032759866e-01
10                                     1.5043706261604806e-01
11                                     6.9736767101000297e-02
12                                    -3.6418283027267950e-01
13                                     2.9901219239974652e-01
14                                     3.0473854714242854e-01
15                                     1.8698353502930964e-01
16                                    -1.5436917384538407e-01
17                                     4.9656815262911636e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8737929696022757e+00
1                                      3.9570876392281953e+00
2                                      3.5338002748173061e+00
3                                      3.9381323360159346e+00
4                                      3.9151714744850175e+00
5                                      3.8870021553666820e+00
6                                      9.6382450984989809e-01
7                                      9.6242878960883294e-01
8                                      9.6724312290318026e-01
9                                      9.7448819145565513e-01
10                                     9.6540300603433604e-01
11                                     3.8828442599632993e+00
12                                     3.2643517680860299e+00
13                                     9.2312486557037232e-01
14                                     9.1645549704134277e-01
15                                     9.8546625629262974e-01
16                                     1.0066036711560380e+00
17                                     1.7259722431887496e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8737929696023894e+00
1                                      3.9570876392284191e+00
2                                      3.5338002748172039e+00
3                                      3.9381323360160767e+00
4                                      3.9151714744852812e+00
5                                      3.8870021553668801e+00
6                                      9.6382450984990142e-01
7                                      9.6242878960891132e-01
8                                      9.6724312290321324e-01
9                                      9.7448819145568477e-01
10                                     9.6540300603438811e-01
11                                     3.8828442599633819e+00
12                                     3.2643517680859890e+00
13                                     9.2312486557037143e-01
14                                     9.1645549704134099e-01
15                                     9.8546625629264528e-01
16                                     1.0066036711560276e+00
17                                     1.7259722431886289e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 267
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670906996904478e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 267
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670906996904478e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842046997257995e+01
   &eCorr [&Type "Double"]      -3.8572267734040673e+00
   &eXC [&Type "Double"]      -9.2699273770662060e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 267
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7144231999999997e-02
   &NPoints [&Type "Integer"] 1635
   &SurfaceArea [&Type "Double"]       6.1589669202400000e+02
$End
$SCF_Timings
   &GeometryIndex 267
   &TOTAL [&Type "Double"]       1.9165353999999997e+01
   &PREP [&Type "Double"]       1.4368310000000000e+00
   &FOCK [&Type "Double"]       1.7022861000000002e+01
   &DENS [&Type "Double"]       9.9402999999998798e-02
   &ETOT [&Type "Double"]       6.1237199999999570e-01
   &POP [&Type "Double"]       9.8813900000000032e-01
   &TRAFO [&Type "Double"]       4.4082999999996986e-02
   &DIIS [&Type "Double"]       5.5318000000000200e-02
   &SOSCF [&Type "Double"]       3.3952100000000129e-01
   &XC [&Type "Double"]       6.6104849999999988e+00
   &FOCKSTART [&Type "Double"]       2.5239999999995488e-02
   &SOLV [&Type "Double"]       7.5445499999999921e-01
   &SOLV_INIT [&Type "Double"]       1.1039200000000005e-01
   &INT_BF [&Type "Double"]       1.0376000000000385e-01
   &INT_DENS [&Type "Double"]       9.7073000000019061e-02
   &INT_DENSIO [&Type "Double"]       3.5828133389999998e+03
   &INT_FUNC [&Type "Double"]       9.1150000000257414e-03
   &INT_POT [&Type "Double"]       1.0581199999996649e-01
   &INT_POTIO [&Type "Double"]       3.7120000000108178e-03
   &INT_SUM [&Type "Double"]       8.0388999999992716e-02
   &SPLITRIJ [&Type "Double"]       1.3597119999999971e+00
   &COSX [&Type "Double"]       5.2236459999999969e+00
$End
$VdW_Correction
   &GeometryIndex 267
   &vdW [&Type "Double"]      -3.5828011574589286e-02
$End
$Single_Point_Data
   &GeometryIndex 267
   &FinalEnergy [&Type "Double"]      -1.9671265277020223e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 267
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8447184715344147e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.4823843480428558e-05
1                                      3.8580228216646441e-05
2                                      1.2728424236317507e-05
3                                     -1.1225734321945171e-06
4                                      2.7009109882068205e-05
5                                     -9.2166500275148535e-05
6                                      2.7453972149291193e-04
7                                      5.3191416959652392e-05
8                                     -3.0948433512843944e-04
9                                     -2.3155744278228747e-05
10                                    -8.0376077274984213e-05
11                                     5.7126417239633368e-05
12                                     8.3251707381374105e-05
13                                     4.4018541526388670e-05
14                                     6.4350822163878691e-05
15                                    -2.3416503057013750e-05
16                                     5.4571780967915313e-05
17                                    -1.5161502027063725e-05
18                                     6.9128015935712283e-06
19                                     1.2622480830436463e-05
20                                     1.4153902845413921e-06
21                                    -1.2575808517634483e-05
22                                     2.8952593055013738e-05
23                                     2.0357215969664111e-05
24                                     1.0960333199255096e-05
25                                    -1.7982694865224759e-05
26                                    -2.0486667429729465e-05
27                                    -8.8898479111389683e-06
28                                    -2.1764478960057830e-05
29                                     1.1112252573522506e-05
30                                    -1.0263353004098391e-05
31                                     3.0120654371469164e-05
32                                     2.8724828792495752e-05
33                                     3.0296149899260629e-03
34                                    -5.1624432000449199e-03
35                                    -1.1482967569668472e-02
36                                     3.1855654747092759e-04
37                                    -2.1099308524362805e-05
38                                     1.3570476272175218e-04
39                                     1.0275495840505165e-04
40                                    -1.5364183629389035e-05
41                                     7.4005597777824237e-05
42                                     1.3679823072695020e-04
43                                    -5.0178921470137722e-07
44                                    -5.2922419441600219e-06
45                                     8.8105795208640633e-05
46                                    -1.2073849181780670e-04
47                                    -3.3212844743168719e-04
48                                    -2.7231250729989956e-03
49                                     4.7476749095224802e-03
50                                     1.1852765738887326e-02
51                                    -1.2241222801540540e-03
52                                     4.0352831294780905e-04
53                                    -6.0422886134661822e-07
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 268
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.580371734015    3.467768552203    3.035483634241
              C     -3.438007493083    4.924903455846    2.644332114174
              C     -1.189776784794    4.351036131336    3.908447587378
              C     -1.105889892152    2.275974652434    5.542837704358
              C     -3.251623102184    0.821449050958    5.925434765942
              C     -5.491763336431    1.414537213130    4.677116938497
              H     -7.318201758543    3.933530787035    2.063973687579
              H     -7.162333942750    0.274764616760    4.981449226664
              H     -3.497240889135    6.520091273759    1.363604667620
              H      0.626904295151    1.762405478154    6.503874008038
              H     -3.177941584026   -0.780501592010    7.193867162190
              C      0.988260886285    6.016139541003    3.497632037679
              N      2.859583946597    6.243226804017    5.326661038390
              H      2.750792976655    5.176241365761    6.906257173660
              H      3.671079044527    7.956082898456    5.566585936914
              H      0.624321347300    7.734454624268    2.455359337276
              H      1.940045637625    4.554433844452    0.006880491657
              Cu     3.984056344536    4.472283900452    1.935191126064
$End
$SCF_Energy
   &GeometryIndex 268
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670906983306791e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 268
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670906983306791e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842177081991053e+01
   &eCorr [&Type "Double"]      -3.8572240458658751e+00
   &eXC [&Type "Double"]      -9.2699401127856930e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 268
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7154218000000001e-02
   &NPoints [&Type "Integer"] 1633
   &SurfaceArea [&Type "Double"]       6.1593948485099997e+02
$End
$SCF_Timings
   &GeometryIndex 268
   &TOTAL [&Type "Double"]       1.0195760000000000e+01
   &PREP [&Type "Double"]       3.5726990000000001e+00
   &FOCK [&Type "Double"]       8.5165600000000019e+00
   &DENS [&Type "Double"]       1.0512900000000158e-01
   &ETOT [&Type "Double"]       5.4884000000000377e-02
   &TRAFO [&Type "Double"]       3.2712599999999981e-01
   &DIIS [&Type "Double"]       5.7469999999999466e-02
   &SOSCF [&Type "Double"]       3.2321100000000147e-01
   &XC [&Type "Double"]       1.3950309999999995e+00
   &FOCKSTART [&Type "Double"]       2.6896000000001585e-02
   &SOLV [&Type "Double"]       7.7324699999999957e-01
   &SOLV_INIT [&Type "Double"]       2.0368900000000023e-01
   &INT_BF [&Type "Double"]       9.7976000000001839e-02
   &INT_DENS [&Type "Double"]       9.5370999999999206e-02
   &INT_DENSIO [&Type "Double"]       2.9362753569999995e+03
   &INT_FUNC [&Type "Double"]       8.5539999999753036e-03
   &INT_POT [&Type "Double"]       1.0021600000001119e-01
   &INT_POTIO [&Type "Double"]       3.7169999999990821e-03
   &INT_SUM [&Type "Double"]       9.1000000000018844e-04
   &SPLITRIJ [&Type "Double"]       4.8308900000000099e-01
   &COSX [&Type "Double"]       6.1249549999999999e+00
$End
$VdW_Correction
   &GeometryIndex 268
   &vdW [&Type "Double"]      -3.5824020233935633e-02
$End
$Single_Point_Data
   &GeometryIndex 268
   &FinalEnergy [&Type "Double"]      -1.9671265223509131e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 268
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8427739573795791e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.7937185826380122e-06
1                                      1.0176340250548516e-05
2                                     -6.5834923577184668e-06
3                                     -2.3928243379344556e-05
4                                      2.9331897609001525e-05
5                                     -2.1186970465985645e-05
6                                      1.8949418083529388e-04
7                                     -1.3840890568580316e-05
8                                     -1.2540332580381227e-04
9                                     -2.2930993784643443e-05
10                                    -2.3378027211578591e-05
11                                     6.0192705571186420e-05
12                                     2.0590671414534746e-05
13                                     1.8826312621294302e-05
14                                     2.6816351037623701e-05
15                                    -1.0974619498053354e-05
16                                     3.3171291440102870e-05
17                                     6.4316750781865414e-06
18                                     8.4478377390120266e-07
19                                     1.0418153407202103e-05
20                                     9.1132102600355574e-07
21                                    -1.8077243060816913e-05
22                                     3.1018415893793911e-05
23                                     2.7926938628387346e-05
24                                     1.2570701331599156e-05
25                                    -1.0110167114668264e-05
26                                    -1.7644665662693595e-05
27                                    -1.6055097649975326e-05
28                                     4.7130347393599284e-06
29                                     1.1675881818780647e-05
30                                    -1.9211693474354390e-05
31                                     2.7728237468712936e-05
32                                     2.8010331737897865e-05
33                                     3.3933906048340292e-03
34                                    -5.0518792137976710e-03
35                                    -1.1538973930379488e-02
36                                     6.3314721000271013e-05
37                                    -5.2325251835732807e-05
38                                    -1.8902798885844416e-05
39                                     5.9312115384211358e-05
40                                     9.0116658646826589e-06
41                                    -4.9952886867575931e-06
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0                                     -1.9670907086860507e+03
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0                                     -1.9670907509099115e+03
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12                                    -4.6013585904578077e-05
13                                     1.5638229545065249e-05
14                                     1.1033646851346115e-05
15                                    -8.8789777569685214e-06
16                                     2.0449690520980965e-07
17                                     4.0231301938069356e-05
18                                    -2.7664819416404790e-06
19                                     1.4500933003710417e-05
20                                     1.1784939270759783e-06
21                                    -1.6164726949868862e-05
22                                     2.9866485401639024e-05
23                                     2.4015534105154763e-05
24                                     9.9956556381160385e-06
25                                    -5.3019535127647938e-06
26                                    -1.5076247567159253e-05
27                                    -1.4645211213925045e-05
28                                    -2.1987581078571658e-06
29                                     1.8662815822778980e-05
30                                    -1.5149808120696322e-05
31                                     2.7976793711160901e-05
32                                     3.1527577861032216e-05
33                                     3.4965423577827904e-03
34                                    -4.9194373434211106e-03
35                                    -1.1564555245743322e-02
36                                     8.6524493660613459e-05
37                                     1.0861412543882007e-05
38                                     4.8392784906561181e-05
39                                    -1.7662250446545441e-05
40                                    -1.1937170424292575e-06
41                                    -2.0458528637942882e-05
42                                    -6.0153569934026966e-06
43                                    -8.6414117972620215e-06
44                                    -2.7069335393304500e-05
45                                    -8.5096494409180642e-05
46                                     5.2036666461938738e-05
47                                     8.9225249114619477e-05
48                                    -3.0415418115029885e-03
49                                     4.6501576810379572e-03
50                                     1.1165162492104133e-02
51                                    -2.0317358322332777e-04
52                                     7.5769451610051383e-05
53                                     1.2167047063558003e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 272
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.582893791199    3.471444859469    3.040671932151
              C     -3.439784931313    4.926802366282    2.645966167649
              C     -1.189649751527    4.349481581054    3.904661302888
              C     -1.103769746489    2.272237173376    5.535974058228
              C     -3.250101912141    0.819553213301    5.922188975569
              C     -5.492658181116    1.416456086202    4.679927064795
              H     -7.322421995551    3.940065905319    2.073582561790
              H     -7.163697847599    0.278082359676    4.986858312536
              H     -3.500519859147    6.523575140716    1.367274450800
              H      0.631169213498    1.755700479649    6.491668721354
              H     -3.174903441389   -0.784083488564    7.188408464037
              C      0.989335126040    6.013832531522    3.492737250876
              N      2.855096145952    6.246912795459    5.326952783333
              H      2.738943561262    5.183685666494    6.908659234231
              H      3.659945819595    7.962769520227    5.568054615921
              H      0.622732228390    7.730998893599    2.449381655277
              H      1.954051839228    4.543177906525    0.009302116236
              Cu     4.001021485068    4.468129607706    1.942718970650
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 272
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1417903562466325e-01
1                                     -1.9188705981603071e-01
2                                      1.8202095458443335e-01
3                                     -2.1445234884800612e-01
4                                     -1.3957248937455358e-01
5                                     -1.1789276972480511e-01
6                                      1.5117451095731493e-01
7                                      1.5318676893053196e-01
8                                      1.5093800503406141e-01
9                                      1.4613948583298919e-01
10                                     1.5043842199848645e-01
11                                     8.0246781662835609e-02
12                                    -3.6650980850096548e-01
13                                     2.9880502620395299e-01
14                                     3.0450660171585331e-01
15                                     1.8710057717150796e-01
16                                    -1.5411237672553924e-01
17                                     4.9404875452245278e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 272
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2108141546660178e-01
1                                     -7.8665150580010668e-02
2                                     -1.4632991057642730e-01
3                                     -8.7894978916927435e-02
4                                     -1.2153444138696301e-01
5                                     -1.1033938466609161e-01
6                                      1.5521470899036038e-01
7                                      1.5478722859025906e-01
8                                      1.6039611402178711e-01
9                                      1.5780639403462504e-01
10                                     1.5491197675417501e-01
11                                    -1.8264692580648312e-01
12                                     8.5379474240526498e-02
13                                     2.0288249957684124e-01
14                                     2.1124976491741576e-01
15                                     1.7748279836251901e-01
16                                    -4.5448110108056827e-02
17                                     4.3382935801893652e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 272
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4295161871106876e+00
1                                      1.3785314148616448e+00
2                                      9.7121846058705030e-01
3                                      1.3322352983263641e+00
4                                      9.6851162295506221e-01
5                                      1.2876607629560206e+00
6                                      1.0027884982044437e+00
7                                      1.4478831159657091e+00
8                                      9.6655497738664919e-01
9                                      1.3779024991190498e+00
10                                     9.6815093812650288e-01
11                                     9.6449521555331341e-01
12                                     1.0738517923141626e+00
13                                     9.7553585345305727e-01
14                                     1.7908126398788149e-01
15                                     5.8374872985913728e-01
16                                     8.9035994711317046e-01
17                                     8.9043947469478191e-01
18                                     2.8431759577921284e-01
19                                     7.4871886601994686e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141790356246588e+00
1                                      6.1918870598160254e+00
2                                      5.8179790454155684e+00
3                                      6.2144523488480026e+00
4                                      6.1395724893745536e+00
5                                      6.1178927697248051e+00
6                                      8.4882548904268440e-01
7                                      8.4681323106946804e-01
8                                      8.4906199496593882e-01
9                                      8.5386051416701114e-01
10                                     8.4956157800151311e-01
11                                     5.9197532183371626e+00
12                                     7.3665098085009690e+00
13                                     7.0119497379604701e-01
14                                     6.9549339828414647e-01
15                                     8.1289942282849181e-01
16                                     1.1541123767255390e+00
17                                     2.8505951245477544e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1417903562465881e-01
1                                     -1.9188705981602538e-01
2                                      1.8202095458443157e-01
3                                     -2.1445234884800257e-01
4                                     -1.3957248937455358e-01
5                                     -1.1789276972480511e-01
6                                      1.5117451095731560e-01
7                                      1.5318676893053196e-01
8                                      1.5093800503406118e-01
9                                      1.4613948583298886e-01
10                                     1.5043842199848689e-01
11                                     8.0246781662837385e-02
12                                    -3.6650980850096904e-01
13                                     2.9880502620395299e-01
14                                     3.0450660171585353e-01
15                                     1.8710057717150819e-01
16                                    -1.5411237672553901e-01
17                                     4.9404875452245633e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8736289217891358e+00
1                                      3.9558131928371747e+00
2                                      3.5461417927568437e+00
3                                      3.9372368492280927e+00
4                                      3.9154418980360948e+00
5                                      3.8870036880168968e+00
6                                      9.6382844345658536e-01
7                                      9.6242869265370035e-01
8                                      9.6721727563341187e-01
9                                      9.7436900793725356e-01
10                                     9.6542889997837056e-01
11                                     3.8725873979675320e+00
12                                     3.2649221771199279e+00
13                                     9.2330204767612156e-01
14                                     9.1667505354955747e-01
15                                     9.8460099678734891e-01
16                                     1.0064143405201624e+00
17                                     1.7209342447436526e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8736289217890318e+00
1                                      3.9558131928372147e+00
2                                      3.5461417927569041e+00
3                                      3.9372368492280572e+00
4                                      3.9154418980360584e+00
5                                      3.8870036880169332e+00
6                                      9.6382844345658092e-01
7                                      9.6242869265371489e-01
8                                      9.6721727563341409e-01
9                                      9.7436900793725156e-01
10                                     9.6542889997834747e-01
11                                     3.8725873979677088e+00
12                                     3.2649221771200363e+00
13                                     9.2330204767613933e-01
14                                     9.1667505354956669e-01
15                                     9.8460099678739499e-01
16                                     1.0064143405201824e+00
17                                     1.7209342447435674e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 272
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670907235791854e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 272
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670907235791854e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8841501844228574e+01
   &eCorr [&Type "Double"]      -3.8571017208906362e+00
   &eXC [&Type "Double"]      -9.2698603565119214e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 272
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7115281999999997e-02
   &NPoints [&Type "Integer"] 1635
   &SurfaceArea [&Type "Double"]       6.1614127593600006e+02
$End
$SCF_Timings
   &GeometryIndex 272
   &TOTAL [&Type "Double"]       8.2572440000000000e+00
   &PREP [&Type "Double"]       1.3774249999999999e+00
   &FOCK [&Type "Double"]       6.9732239999999992e+00
   &DENS [&Type "Double"]       6.9380999999999915e-02
   &ETOT [&Type "Double"]       4.5582999999997931e-02
   &POP [&Type "Double"]       7.3489499999999985e-01
   &TRAFO [&Type "Double"]       3.7798999999999694e-02
   &DIIS [&Type "Double"]       4.8632000000000009e-02
   &SOSCF [&Type "Double"]       2.5311399999999962e-01
   &XC [&Type "Double"]       1.2308000000000003e+00
   &FOCKSTART [&Type "Double"]       2.4078000000000044e-02
   &SOLV [&Type "Double"]       5.4963299999999959e-01
   &SOLV_INIT [&Type "Double"]       9.0819999999999901e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       6.2546000000005098e-02
   &INT_DENS [&Type "Double"]       6.4266000000000822e-02
   &INT_DENSIO [&Type "Double"]       1.5836769480000000e+03
   &INT_FUNC [&Type "Double"]       5.7310000000008188e-03
   &INT_POT [&Type "Double"]       5.7014999999987825e-02
   &INT_POTIO [&Type "Double"]       2.5359999999996496e-03
   &INT_SUM [&Type "Double"]       1.8669999999989528e-03
   &SPLITRIJ [&Type "Double"]       4.2961500000000075e-01
   &COSX [&Type "Double"]       4.3866139999999998e+00
$End
$VdW_Correction
   &GeometryIndex 272
   &vdW [&Type "Double"]      -3.5809862060117020e-02
$End
$Single_Point_Data
   &GeometryIndex 272
   &FinalEnergy [&Type "Double"]      -1.9671265334412456e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 272
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7360577526654324e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9486828904495127e+01
1                                      1.9428633673724482e+00
2                                     -6.0785491404011438e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7255881222379941e+01
1                                     -7.7201302360074475e-01
2                                      7.1453171273951188e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2309476821151861e+00
1                                      1.1708503437717035e+00
2                                      1.0667679869939750e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 273
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.581527117767    3.470513064563    3.038358982912
              C     -3.438030217596    4.925119638446    2.642991345509
              C     -1.188206531224    4.348126798148    3.902394284207
              C     -1.103046050989    2.271973956860    5.535135293056
              C     -3.249764269034    0.820035687996    5.922009614093
              C     -5.491999459134    1.416606157754    4.679008905948
              H     -7.320807292174    3.938880422031    2.070700545391
              H     -7.163342899060    0.278818564176    4.986460207856
              H     -3.498217192728    6.521051084131    1.363222988615
              H      0.631630467936    1.755695662670    6.491446044238
              H     -3.175118872888   -0.782760291993    7.189326702807
              C      0.991201771525    6.011735292543    3.489710212476
              N      2.858304159620    6.246030002488    5.326069968428
              H      2.742715258667    5.184120734692    6.908703683085
              H      3.663837952323    7.961732376162    5.565986539848
              H      0.625314435301    7.728356949693    2.445206709227
              H      1.931676267763    4.556499671111    0.035425889026
              Cu     3.997273551019    4.466286826543    1.942830721600
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 273
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1420774489856900e-01
1                                     -1.9236364524490224e-01
2                                      1.8351073371328397e-01
3                                     -2.1491561808384763e-01
4                                     -1.3951154838044566e-01
5                                     -1.1845678623310896e-01
6                                      1.5102059638577936e-01
7                                      1.5297958650808852e-01
8                                      1.5073773558950021e-01
9                                      1.4597196347690611e-01
10                                     1.5029372630400495e-01
11                                     7.5388658267667275e-02
12                                    -3.6834560562369223e-01
13                                     2.9860558767893619e-01
14                                     3.0419512379966429e-01
15                                     1.8756036385944919e-01
16                                    -1.5116348325600137e-01
17                                     4.9870035613728803e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 273
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2130055114216187e-01
1                                     -7.9106981320782310e-02
2                                     -1.4664657621439048e-01
3                                     -8.8302948239896040e-02
4                                     -1.2178150202155091e-01
5                                     -1.1085765705890882e-01
6                                      1.5514443969444947e-01
7                                      1.5469066873012571e-01
8                                      1.6031140943366395e-01
9                                      1.5774517217930395e-01
10                                     1.5484155289959867e-01
11                                    -1.8453695066627773e-01
12                                     8.3553284564938046e-02
13                                     2.0259453823165341e-01
14                                     2.1090942930158252e-01
15                                     1.7731291104670854e-01
16                                    -4.0742676183786575e-02
17                                     4.3617243676570894e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 273
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4296103152788708e+00
1                                      1.3784768588743082e+00
2                                      9.7129402882869786e-01
3                                      1.3326940751705023e+00
4                                      9.6858376037507132e-01
5                                      1.2882742435260690e+00
6                                      1.0000037944986200e+00
7                                      1.4473914993018593e+00
8                                      9.6670197946139735e-01
9                                      1.3782914835307716e+00
10                                     9.6821880590982567e-01
11                                     9.6459892744913533e-01
12                                     1.0715668922637327e+00
13                                     9.7621648759061985e-01
14                                     1.8558074561471777e-01
15                                     5.8616877277009594e-01
16                                     8.9059545358618919e-01
17                                     8.9068470006422518e-01
18                                     2.8318654007526184e-01
19                                     7.4405558488923895e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1142077448985690e+00
1                                      6.1923636452448969e+00
2                                      5.8164892662867205e+00
3                                      6.2149156180838503e+00
4                                      6.1395115483804474e+00
5                                      6.1184567862331072e+00
6                                      8.4897940361422086e-01
7                                      8.4702041349191126e-01
8                                      8.4926226441050034e-01
9                                      8.5402803652309411e-01
10                                     8.4970627369599550e-01
11                                     5.9246113417323318e+00
12                                     7.3683456056236913e+00
13                                     7.0139441232106381e-01
14                                     6.9580487620033604e-01
15                                     8.1243963614055059e-01
16                                     1.1511634832560016e+00
17                                     2.8501299643862705e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1420774489856900e-01
1                                     -1.9236364524489691e-01
2                                      1.8351073371327953e-01
3                                     -2.1491561808385029e-01
4                                     -1.3951154838044744e-01
5                                     -1.1845678623310718e-01
6                                      1.5102059638577914e-01
7                                      1.5297958650808874e-01
8                                      1.5073773558949966e-01
9                                      1.4597196347690589e-01
10                                     1.5029372630400450e-01
11                                     7.5388658267668163e-02
12                                    -3.6834560562369134e-01
13                                     2.9860558767893619e-01
14                                     3.0419512379966396e-01
15                                     1.8756036385944941e-01
16                                    -1.5116348325600160e-01
17                                     4.9870035613729513e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8735658187575197e+00
1                                      3.9562695910001313e+00
2                                      3.5412413205274484e+00
3                                      3.9373881760641538e+00
4                                      3.9151565812492137e+00
5                                      3.8870157276577491e+00
6                                      9.6384857927455792e-01
7                                      9.6247871932962070e-01
8                                      9.6722138187764617e-01
9                                      9.7444292136709387e-01
10                                     9.6544528314168576e-01
11                                     3.8768539830007231e+00
12                                     3.2617715654925128e+00
13                                     9.2342399088710070e-01
14                                     9.1683059091168695e-01
15                                     9.8461194455986267e-01
16                                     1.0071123160771620e+00
17                                     1.7158160217669902e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8735658187574797e+00
1                                      3.9562695910002752e+00
2                                      3.5412413205272948e+00
3                                      3.9373881760638891e+00
4                                      3.9151565812491169e+00
5                                      3.8870157276577624e+00
6                                      9.6384857927455025e-01
7                                      9.6247871932965068e-01
8                                      9.6722138187770024e-01
9                                      9.7444292136705779e-01
10                                     9.6544528314168998e-01
11                                     3.8768539830007720e+00
12                                     3.2617715654926389e+00
13                                     9.2342399088711624e-01
14                                     9.1683059091169961e-01
15                                     9.8461194455988621e-01
16                                     1.0071123160771538e+00
17                                     1.7158160217670755e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 273
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670902268397012e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 273
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670902268397012e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842618612312123e+01
   &eCorr [&Type "Double"]      -3.8572738256400418e+00
   &eXC [&Type "Double"]      -9.2699892437952158e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 273
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7092064000000006e-02
   &NPoints [&Type "Integer"] 1634
   &SurfaceArea [&Type "Double"]       6.1575735780599996e+02
$End
$SCF_Timings
   &GeometryIndex 273
   &TOTAL [&Type "Double"]       1.0350944999999999e+01
   &PREP [&Type "Double"]       1.2248683000000000e+01
   &FOCK [&Type "Double"]       8.4171240000000029e+00
   &DENS [&Type "Double"]       4.9129099999999681e-01
   &ETOT [&Type "Double"]       5.0890000000000768e-02
   &POP [&Type "Double"]       7.7173600000000064e-01
   &TRAFO [&Type "Double"]       3.9868000000002013e-02
   &DIIS [&Type "Double"]       5.2539999999998699e-02
   &SOSCF [&Type "Double"]       2.8963400000000128e-01
   &XC [&Type "Double"]       1.8195960000000060e+00
   &FOCKSTART [&Type "Double"]       7.7094000000004215e-02
   &SOLV [&Type "Double"]       6.2224199999999996e-01
   &SOLV_INIT [&Type "Double"]       3.2838270000000005e+00
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       3.9999999987827550e-06
   &INT_BF [&Type "Double"]       7.8476999999981700e-02
   &INT_DENS [&Type "Double"]       8.2197000000032716e-02
   &INT_DENSIO [&Type "Double"]       6.1360026350000007e+03
   &INT_FUNC [&Type "Double"]       6.8110000000061177e-03
   &INT_POT [&Type "Double"]       8.5966999999977034e-02
   &INT_POTIO [&Type "Double"]       3.9310000000050138e-03
   &INT_SUM [&Type "Double"]       9.2586000000004276e-02
   &SPLITRIJ [&Type "Double"]       4.8422299999999652e-01
   &COSX [&Type "Double"]       5.2498219999999982e+00
$End
$VdW_Correction
   &GeometryIndex 273
   &vdW [&Type "Double"]      -3.5830573443530501e-02
$End
$Single_Point_Data
   &GeometryIndex 273
   &FinalEnergy [&Type "Double"]      -1.9671260574131447e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 273
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8136369790599554e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.7780603325000617e-05
1                                      3.5091694780183161e-05
2                                      1.6740701085275601e-05
3                                      9.4041419773378387e-07
4                                      3.1657089565508193e-05
5                                     -9.2635636024526499e-05
6                                      2.8805868448554030e-04
7                                      5.2200910479818446e-05
8                                     -3.2025302033457354e-04
9                                     -2.7534205789850720e-05
10                                    -8.9053296506070526e-05
11                                     5.9603633906512112e-05
12                                     8.5168376582719267e-05
13                                     4.4801396375403657e-05
14                                     6.7033075043624208e-05
15                                    -2.5035892716720391e-05
16                                     5.8527489793330599e-05
17                                    -1.7689338389236716e-05
18                                     7.3797602678646801e-06
19                                     1.2874959539022273e-05
20                                     1.3976912038881392e-06
21                                    -1.2074605595836329e-05
22                                     3.1233547220207357e-05
23                                     1.9780107000674384e-05
24                                     1.1256424405774618e-05
25                                    -1.9454945498507010e-05
26                                    -2.0697196589884584e-05
27                                    -8.7059296431294504e-06
28                                    -1.9196375604124921e-05
29                                     9.9376451401352798e-06
30                                    -1.0798269994353815e-05
31                                     3.2297070066155466e-05
32                                     2.8007101672790526e-05
33                                     3.0242127582211305e-03
34                                    -5.1115429280336909e-03
35                                    -1.1253762991891795e-02
36                                     2.9643812600050202e-04
37                                    -8.1697565865322848e-06
38                                     1.4455263672395467e-04
39                                     1.0239286908618190e-04
40                                    -2.0327748110606568e-05
41                                     7.3693877231225595e-05
42                                     1.4178238934118504e-04
43                                    -1.0375217074297632e-07
44                                    -7.4266050308348873e-06
45                                     9.4313632719679089e-05
46                                    -1.3265854715768528e-04
47                                    -3.4577609459131764e-04
48                                    -2.6802891015266393e-03
49                                     4.6914152919556879e-03
50                                     1.1641790266987183e-02
51                                    -1.2597246615826166e-03
52                                     4.1040798085064593e-04
53                                    -4.2958947983139746e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 274
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.582122735553    3.470839575667    3.039556089769
              C     -3.438708465136    4.925494975738    2.643686633286
              C     -1.188203078586    4.347967598431    3.901519542066
              C     -1.102845205690    2.272019894932    5.534322881789
              C     -3.249554985146    0.819984806919    5.921836946305
              C     -5.492179980034    1.416668452449    4.679832725721
              H     -7.321826596947    3.939628990049    2.072825825684
              H     -7.163529270527    0.279054249543    4.987961506764
              H     -3.499408697796    6.521719276109    1.364281962063
              H      0.632100232460    1.755795066191    6.490145143847
              H     -3.174566677549   -0.782803573853    7.189164385117
              C      0.992331841564    6.010911808808    3.487183808133
              N      2.856506897528    6.245356130069    5.325351909147
              H      2.738192029695    5.183467947415    6.907591005437
              H      3.660084785770    7.961606485201    5.566690474048
              H      0.626595934771    7.729010419339    2.445345842606
              H      1.937396436186    4.556021005226    0.034007273788
              Cu     4.001631496552    4.466079489776    1.943684682754
$End
$SCF_Energy
   &GeometryIndex 274
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670902261172018e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 274
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670902261172018e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842737487662390e+01
   &eCorr [&Type "Double"]      -3.8572700047817907e+00
   &eXC [&Type "Double"]      -9.2700007492444186e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 274
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7101290000000007e-02
   &NPoints [&Type "Integer"] 1632
   &SurfaceArea [&Type "Double"]       6.1579902020700001e+02
$End
$SCF_Timings
   &GeometryIndex 274
   &TOTAL [&Type "Double"]       1.7262385000000002e+01
   &PREP [&Type "Double"]       3.4127239999999999e+00
   &FOCK [&Type "Double"]       1.5165231999999998e+01
   &DENS [&Type "Double"]       1.1436399999999480e-01
   &ETOT [&Type "Double"]       5.6170999999998195e-02
   &TRAFO [&Type "Double"]       3.8721999999999923e-02
   &DIIS [&Type "Double"]       5.1312000000000246e-02
   &SOSCF [&Type "Double"]       3.1612500000000310e-01
   &XC [&Type "Double"]       6.0380640000000012e+00
   &FOCKSTART [&Type "Double"]       2.7267000000002373e-02
   &SOLV [&Type "Double"]       1.0799769999999995e+00
   &SOLV_INIT [&Type "Double"]       9.6769000000000105e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.4406000000009520e-02
   &INT_DENS [&Type "Double"]       7.6607999999993126e-02
   &INT_DENSIO [&Type "Double"]       4.1781018650000005e+03
   &INT_FUNC [&Type "Double"]       6.8119999999751712e-03
   &INT_POT [&Type "Double"]       7.0453999999996242e-02
   &INT_POTIO [&Type "Double"]       3.8428000000011231e-02
   &INT_SUM [&Type "Double"]       1.2610000000004007e-03
   &SPLITRIJ [&Type "Double"]       1.2323339999999972e+00
   &COSX [&Type "Double"]       5.4757000000000033e+00
$End
$VdW_Correction
   &GeometryIndex 274
   &vdW [&Type "Double"]      -3.5826400730353883e-02
$End
$Single_Point_Data
   &GeometryIndex 274
   &FinalEnergy [&Type "Double"]      -1.9671260525179323e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 274
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8118450973106555e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.7910309689245325e-06
1                                      1.0141284503980353e-05
2                                     -6.1405833658435116e-06
3                                     -2.1363500656850984e-05
4                                      3.0656464965457384e-05
5                                     -2.1152176217197535e-05
6                                      1.9435397360388707e-04
7                                     -1.7526397439296434e-05
8                                     -1.2790768322574081e-04
9                                     -2.5256198246183660e-05
10                                    -2.6360596689785267e-05
11                                     6.2227565766993136e-05
12                                     2.0753447114105650e-05
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   &SPLITRIJ [&Type "Double"]       1.4397330000000013e+00
   &COSX [&Type "Double"]       5.4297340000000025e+00
$End
$VdW_Correction
   &GeometryIndex 277
   &vdW [&Type "Double"]      -3.5811820596132506e-02
$End
$Single_Point_Data
   &GeometryIndex 277
   &FinalEnergy [&Type "Double"]      -1.9671260592273752e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 277
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7737398631910203e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      4.9000594132190926e-06
1                                      2.4842142369919131e-05
2                                     -6.0014222327118194e-06
3                                      2.3425573876764130e-05
4                                     -2.7935265969405092e-05
5                                      2.3055962639324416e-05
6                                     -1.8887082989572170e-04
7                                     -6.8630247226477759e-06
8                                      9.7294112508310577e-05
9                                      2.7376868733236027e-05
10                                     7.7675377631087890e-05
11                                    -3.5612831571682903e-05
12                                    -4.8268792001179882e-05
13                                     1.4012042656520176e-05
14                                     1.2353939213044301e-05
15                                    -8.9120044344999393e-06
16                                    -1.8146744735410302e-07
17                                     3.7731241865367329e-05
18                                    -1.2288806878760694e-06
19                                     1.4324452261159960e-05
20                                     1.7306760987229855e-06
21                                    -1.7205663009835573e-05
22                                     3.0610739913941999e-05
23                                     2.4570506354030140e-05
24                                     1.0921654307385832e-05
25                                    -4.5571779446237481e-06
26                                    -1.6777353999043097e-05
27                                    -1.3119935292177536e-05
28                                    -2.5994629182070155e-06
29                                     2.0310592435764455e-05
30                                    -1.5721454079687456e-05
31                                     2.8842639454539754e-05
32                                     3.1326066790083641e-05
33                                     3.4548327535061239e-03
34                                    -4.8631111995478052e-03
35                                    -1.1356236069781346e-02
36                                     8.3669964755454969e-05
37                                     1.5265135049632702e-05
38                                     6.9399125545743280e-05
39                                    -1.3572100816185747e-05
40                                     1.3772158866702728e-06
41                                    -2.5934521321335302e-05
42                                    -5.0435825786983486e-06
43                                    -1.6554584112158684e-05
44                                    -3.2218995701206146e-05
45                                    -8.1680759785271852e-05
46                                     4.8226084019933598e-05
47                                     9.2980125577325578e-05
48                                    -2.9718491356939781e-03
49                                     4.5819665780228308e-03
50                                     1.0957494875286243e-02
51                                    -2.3965373164544263e-04
52                                     8.4659553307541092e-05
53                                     1.0453380353541699e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 278
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.584756546672    3.474648122901    3.044903701581
              C     -3.440639606533    4.927578802161    2.645557134048
              C     -1.188204320935    4.346490155199    3.897840657634
              C     -1.100800085778    2.268222061912    5.527390840503
              C     -3.248067558634    0.817969448419    5.918438204012
              C     -5.493118244171    1.418541905120    4.682575389484
              H     -7.326175534242    3.946343369985    2.082686365523
              H     -7.164888366005    0.282226744876    4.993174493958
              H     -3.502872530635    6.525515891236    1.368362882807
              H      0.636269554127    1.748936373766    6.477786841781
              H     -3.171511853487   -0.786627330891    7.183388376827
              C      0.993278249221    6.008541159037    3.482228070324
              N      2.852246485514    6.249131229850    5.325314779285
              H      2.726438470826    5.191420648757    6.909893079981
              H      3.648675807536    7.968615457352    5.567674753762
              H      0.624771589609    7.725389306420    2.439182791636
              H      1.951980338698    4.544294875020    0.036773818340
              Cu     4.019268113121    4.461584376892    1.951816456837
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 278
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1415226926074773e-01
1                                     -1.9211734175762807e-01
2                                      1.7667383735122133e-01
3                                     -2.1451268806123824e-01
4                                     -1.3975817356796938e-01
5                                     -1.1835269940713111e-01
6                                      1.5104281281437593e-01
7                                      1.5299192310728604e-01
8                                      1.5075927593769567e-01
9                                      1.4642331507540329e-01
10                                     1.5030257060025165e-01
11                                     8.6357130847113162e-02
12                                    -3.7083944905523136e-01
13                                     2.9839467311271428e-01
14                                     3.0394547996803500e-01
15                                     1.8772159875264149e-01
16                                    -1.5086871541522440e-01
17                                     4.9598871895854657e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 278
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2126983322565010e-01
1                                     -7.9256256884102427e-02
2                                     -1.4672651961012129e-01
3                                     -8.8400047937609472e-02
4                                     -1.2173380194832184e-01
5                                     -1.1086770212841479e-01
6                                      1.5514776237654282e-01
7                                      1.5470810666859136e-01
8                                      1.6029043265811316e-01
9                                      1.5782776288227529e-01
10                                     1.5484352694691550e-01
11                                    -1.8312180906659048e-01
12                                     8.3180030136791316e-02
13                                     2.0252949486713923e-01
14                                     2.1079746576258440e-01
15                                     1.7706203515772267e-01
16                                    -4.0142901887280980e-02
17                                     4.3513225523150822e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 278
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4291291545645801e+00
1                                      1.3788445952880284e+00
2                                      9.7124699396244307e-01
3                                      1.3332033054864691e+00
4                                      9.6854226567170310e-01
5                                      1.2884225189605614e+00
6                                      1.0033704856122396e+00
7                                      1.4476536696525764e+00
8                                      9.6653716739035489e-01
9                                      1.3781790482284149e+00
10                                     9.6819349796379339e-01
11                                     9.6461531908551745e-01
12                                     1.0698540752170493e+00
13                                     9.7618158807230038e-01
14                                     1.8251666782502743e-01
15                                     5.7805222634846254e-01
16                                     8.9076110184478963e-01
17                                     8.9082255129937837e-01
18                                     2.8425181371091279e-01
19                                     7.4304737707607593e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141522692607522e+00
1                                      6.1921173417576236e+00
2                                      5.8233261626487787e+00
3                                      6.2145126880612382e+00
4                                      6.1397581735679703e+00
5                                      6.1183526994071311e+00
6                                      8.4895718718562441e-01
7                                      8.4700807689271418e-01
8                                      8.4924072406230366e-01
9                                      8.5357668492459682e-01
10                                     8.4969742939974813e-01
11                                     5.9136428691528895e+00
12                                     7.3708394490552314e+00
13                                     7.0160532688728572e-01
14                                     6.9605452003196500e-01
15                                     8.1227840124735873e-01
16                                     1.1508687154152246e+00
17                                     2.8504011281041450e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1415226926075217e-01
1                                     -1.9211734175762363e-01
2                                      1.7667383735122133e-01
3                                     -2.1451268806123824e-01
4                                     -1.3975817356797027e-01
5                                     -1.1835269940713111e-01
6                                      1.5104281281437559e-01
7                                      1.5299192310728582e-01
8                                      1.5075927593769634e-01
9                                      1.4642331507540318e-01
10                                     1.5030257060025187e-01
11                                     8.6357130847110497e-02
12                                    -3.7083944905523136e-01
13                                     2.9839467311271428e-01
14                                     3.0394547996803500e-01
15                                     1.8772159875264127e-01
16                                    -1.5086871541522462e-01
17                                     4.9598871895855012e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8733982968349165e+00
1                                      3.9550407992271204e+00
2                                      3.5540953038487757e+00
3                                      3.9363116030711840e+00
4                                      3.9153913103757887e+00
5                                      3.8871218657520208e+00
6                                      9.6384160096136995e-01
7                                      9.6248516750219060e-01
8                                      9.6721667904849928e-01
9                                      9.7435441824266888e-01
10                                     9.6546422707169000e-01
11                                     3.8659433903141842e+00
12                                     3.2622893640409227e+00
13                                     9.2360135443664682e-01
14                                     9.1706135234792119e-01
15                                     9.8367549044931735e-01
16                                     1.0069210705137204e+00
17                                     1.7105860585171868e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8733982968351128e+00
1                                      3.9550407992270511e+00
2                                      3.5540953038486043e+00
3                                      3.9363116030710978e+00
4                                      3.9153913103757230e+00
5                                      3.8871218657521451e+00
6                                      9.6384160096144189e-01
7                                      9.6248516750227386e-01
8                                      9.6721667904850528e-01
9                                      9.7435441824267266e-01
10                                     9.6546422707170010e-01
11                                     3.8659433903141629e+00
12                                     3.2622893640408090e+00
13                                     9.2360135443662650e-01
14                                     9.1706135234790376e-01
15                                     9.8367549044931590e-01
16                                     1.0069210705137173e+00
17                                     1.7105860585170092e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 278
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670902539253268e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 278
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670902539253268e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842035195067069e+01
   &eCorr [&Type "Double"]      -3.8571425979278855e+00
   &eXC [&Type "Double"]      -9.2699177792994959e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 278
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7053598000000005e-02
   &NPoints [&Type "Integer"] 1633
   &SurfaceArea [&Type "Double"]       6.1599725602399997e+02
$End
$SCF_Timings
   &GeometryIndex 278
   &TOTAL [&Type "Double"]       1.2202724000000002e+01
   &PREP [&Type "Double"]       6.8533549999999996e+00
   &FOCK [&Type "Double"]       1.0126931000000001e+01
   &DENS [&Type "Double"]       7.8528999999999627e-02
   &ETOT [&Type "Double"]       4.6299000000001200e-02
   &POP [&Type "Double"]       1.1264290000000017e+00
   &TRAFO [&Type "Double"]       4.6627999999998337e-02
   &DIIS [&Type "Double"]       8.6699000000000304e-02
   &SOSCF [&Type "Double"]       2.5598500000000168e-01
   &XC [&Type "Double"]       5.3263990000000012e+00
   &FOCKSTART [&Type "Double"]       1.0469099999999809e-01
   &SOLV [&Type "Double"]       5.4040099999999835e-01
   &SOLV_INIT [&Type "Double"]       8.9722700000000000e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       6.6236000000016837e-02
   &INT_DENS [&Type "Double"]       6.8058999999994541e-02
   &INT_DENSIO [&Type "Double"]       4.1747933519999997e+03
   &INT_FUNC [&Type "Double"]       6.0930000000176676e-03
   &INT_POT [&Type "Double"]       6.4361999999984931e-02
   &INT_POTIO [&Type "Double"]       5.3700000000009851e-03
   &INT_SUM [&Type "Double"]       7.8199999999739589e-04
   &SPLITRIJ [&Type "Double"]       4.0613699999999930e-01
   &COSX [&Type "Double"]       4.0234239999999941e+00
$End
$VdW_Correction
   &GeometryIndex 278
   &vdW [&Type "Double"]      -3.5811479422139886e-02
$End
$Single_Point_Data
   &GeometryIndex 278
   &FinalEnergy [&Type "Double"]      -1.9671260654047489e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 278
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7338456010931491e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9571992787716049e+01
1                                      1.9129329191942270e+00
2                                     -6.0880564606050607e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7329179747221172e+01
1                                     -7.4329085901851855e-01
2                                      7.1251865812121196e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2428130404948767e+00
1                                      1.1696420601757085e+00
2                                      1.0371301206070589e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 279
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.583414442148    3.473726565958    3.042619579561
              C     -3.438913297263    4.925906344633    2.642603896418
              C     -1.186778876336    4.345134391773    3.895576059828
              C     -1.100079411175    2.267946151826    5.526541663469
              C     -3.247729202130    0.818439365696    5.918255731099
              C     -5.492469554394    1.418690914945    4.681673757326
              H     -7.324593613903    3.945176851880    2.079848141210
              H     -7.164540416528    0.282961862126    4.992798407759
              H     -3.500609497767    6.523011088711    1.364342120155
              H      0.636736231148    1.748909608783    6.477538034459
              H     -3.171715264078   -0.785325649984    7.184293789140
              C      0.995123375090    6.006442783033    3.479196574167
              N      2.855437920261    6.248246774934    5.324407589657
              H      2.730199101658    5.191845377005    6.909904965361
              H      3.652557529141    7.967576919125    5.565592366493
              H      0.627320296140    7.722752357182    2.435016231985
              H      1.929827821474    4.557639047519    0.062927583641
              Cu     4.015535262372    4.459741842867    1.951852146593
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 279
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1421625535328950e-01
1                                     -1.9256242241109955e-01
2                                      1.7799709221111915e-01
3                                     -2.1502603928451336e-01
4                                     -1.3963020109836677e-01
5                                     -1.1892246361378511e-01
6                                      1.5089595854944382e-01
7                                      1.5278750099567995e-01
8                                      1.5057094886369171e-01
9                                      1.4625457919848361e-01
10                                     1.5015005441582296e-01
11                                     8.1548723670399781e-02
12                                    -3.7270374772597847e-01
13                                     2.9818923029483635e-01
14                                     3.0363387250534202e-01
15                                     1.8818712366780155e-01
16                                    -1.4781588698968173e-01
17                                     5.0066193210365029e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 279
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2148864695309669e-01
1                                     -7.9705078249237893e-02
2                                     -1.4705373381494979e-01
3                                     -8.8814873124753113e-02
4                                     -1.2198047810435320e-01
5                                     -1.1138898863010382e-01
6                                      1.5507659068087831e-01
7                                      1.5461027984193720e-01
8                                      1.6020474921214256e-01
9                                      1.5776599355458620e-01
10                                     1.5477256734757616e-01
11                                    -1.8507307634084036e-01
12                                     8.1336852880568244e-02
13                                     2.0223935950391836e-01
14                                     2.1045428998716131e-01
15                                     1.7688879328999263e-01
16                                    -3.5305443580676554e-02
17                                     4.3746084249879758e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 279
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4292384886253451e+00
1                                      1.3788732476289487e+00
2                                      9.7129469341113572e-01
3                                      1.3337602616562203e+00
4                                      9.6857841087667007e-01
5                                      1.2890131021805828e+00
6                                      1.0005949855452838e+00
7                                      1.4471784147441646e+00
8                                      9.6668919341096893e-01
9                                      1.3785815387808107e+00
10                                     9.6827313044187258e-01
11                                     9.6471520603451144e-01
12                                     1.0675286378373858e+00
13                                     9.7687552688615653e-01
14                                     1.8918902393471704e-01
15                                     5.8033398158827054e-01
16                                     8.9100161189700922e-01
17                                     8.9106903400135107e-01
18                                     2.8310922149689721e-01
19                                     7.3818000291283348e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1142162553532931e+00
1                                      6.1925624224111049e+00
2                                      5.8220029077888871e+00
3                                      6.2150260392845098e+00
4                                      6.1396302010983668e+00
5                                      6.1189224636137878e+00
6                                      8.4910404145055574e-01
7                                      8.4721249900431994e-01
8                                      8.4942905113630851e-01
9                                      8.5374542080151639e-01
10                                     8.4984994558417748e-01
11                                     5.9184512763296011e+00
12                                     7.3727037477259767e+00
13                                     7.0181076970516387e-01
14                                     6.9636612749465798e-01
15                                     8.1181287633219901e-01
16                                     1.1478158869896815e+00
17                                     2.8499338067896367e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1421625535329305e-01
1                                     -1.9256242241110488e-01
2                                      1.7799709221111293e-01
3                                     -2.1502603928450981e-01
4                                     -1.3963020109836677e-01
5                                     -1.1892246361378778e-01
6                                      1.5089595854944426e-01
7                                      1.5278750099568006e-01
8                                      1.5057094886369149e-01
9                                      1.4625457919848361e-01
10                                     1.5015005441582252e-01
11                                     8.1548723670398893e-02
12                                    -3.7270374772597670e-01
13                                     2.9818923029483613e-01
14                                     3.0363387250534202e-01
15                                     1.8818712366780099e-01
16                                    -1.4781588698968151e-01
17                                     5.0066193210363252e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8734556841717440e+00
1                                      3.9555608353209228e+00
2                                      3.5495019308985754e+00
3                                      3.9364055178283213e+00
4                                      3.9151762033158191e+00
5                                      3.8871767263442090e+00
6                                      9.6386020864263311e-01
7                                      9.6252976430812565e-01
8                                      9.6721794520349491e-01
9                                      9.7443000202116725e-01
10                                     9.6548265549250445e-01
11                                     3.8701959157414088e+00
12                                     3.2590685229449647e+00
13                                     9.2372610168831382e-01
14                                     9.1721441419185190e-01
15                                     9.8366636855610146e-01
16                                     1.0076192429913287e+00
17                                     1.7051177041284973e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8734556841718115e+00
1                                      3.9555608353210099e+00
2                                      3.5495019308986215e+00
3                                      3.9364055178286055e+00
4                                      3.9151762033158457e+00
5                                      3.8871767263443289e+00
6                                      9.6386020864266664e-01
7                                      9.6252976430816672e-01
8                                      9.6721794520352256e-01
9                                      9.7443000202126218e-01
10                                     9.6548265549251167e-01
11                                     3.8701959157414008e+00
12                                     3.2590685229450020e+00
13                                     9.2372610168831859e-01
14                                     9.1721441419187155e-01
15                                     9.8366636855609557e-01
16                                     1.0076192429913333e+00
17                                     1.7051177041284973e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 279
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670897658029792e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 279
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670897658029792e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843187903597169e+01
   &eCorr [&Type "Double"]      -3.8573166099936733e+00
   &eXC [&Type "Double"]      -9.2700504513590843e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 279
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7030862999999995e-02
   &NPoints [&Type "Integer"] 1631
   &SurfaceArea [&Type "Double"]       6.1561574331899999e+02
$End
$SCF_Timings
   &GeometryIndex 279
   &TOTAL [&Type "Double"]       9.6589499999999990e+00
   &PREP [&Type "Double"]       2.2905220000000002e+00
   &FOCK [&Type "Double"]       8.1279190000000003e+00
   &DENS [&Type "Double"]       1.2724600000000130e-01
   &ETOT [&Type "Double"]       5.5048999999999904e-02
   &POP [&Type "Double"]       8.3950799999999859e-01
   &TRAFO [&Type "Double"]       5.6999000000001132e-02
   &DIIS [&Type "Double"]       5.9467000000000159e-02
   &SOSCF [&Type "Double"]       3.5551799999999822e-01
   &XC [&Type "Double"]       1.8718670000000008e+00
   &FOCKSTART [&Type "Double"]       6.5175000000000427e-02
   &SOLV [&Type "Double"]       6.5160299999999971e-01
   &SOLV_INIT [&Type "Double"]       1.0348500000000005e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.1493000000013804e-02
   &INT_DENS [&Type "Double"]       8.5267000000009752e-02
   &INT_DENSIO [&Type "Double"]       2.3745946369999992e+03
   &INT_FUNC [&Type "Double"]       7.4029999999920548e-03
   &INT_POT [&Type "Double"]       8.7776999999990224e-02
   &INT_POTIO [&Type "Double"]       3.2429999999985526e-03
   &INT_SUM [&Type "Double"]       2.1879999999985245e-03
   &SPLITRIJ [&Type "Double"]       4.7276700000000149e-01
   &COSX [&Type "Double"]       5.4247599999999991e+00
$End
$VdW_Correction
   &GeometryIndex 279
   &vdW [&Type "Double"]      -3.5831994309206937e-02
$End
$Single_Point_Data
   &GeometryIndex 279
   &FinalEnergy [&Type "Double"]      -1.9671255977972885e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 279
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7728174441616493e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.6884051191301654e-05
1                                      4.0155792748885604e-05
2                                      1.6919245485526118e-05
3                                      1.7684237157595010e-06
4                                      3.1929291435218865e-05
5                                     -9.4627544341163643e-05
6                                      2.9438792497110179e-04
7                                      5.4207821296801080e-05
8                                     -3.2906405505790643e-04
9                                     -2.3926257955102334e-05
10                                    -8.9175964438772753e-05
11                                     6.0182180544785056e-05
12                                     8.7171074071607337e-05
13                                     4.4547222152211590e-05
14                                     6.8820055208970054e-05
15                                    -2.3923182229530424e-05
16                                     5.9198268128734518e-05
17                                    -1.7274165771211473e-05
18                                     7.6104855065508865e-06
19                                     1.3739724721786033e-05
20                                     1.7534498331998047e-06
21                                    -1.3540915354834962e-05
22                                     3.0184852288075775e-05
23                                     1.9258133738414587e-05
24                                     1.1554394466721838e-05
25                                    -1.9363258987794668e-05
26                                    -2.0853050459917642e-05
27                                    -1.1984188346490272e-05
28                                    -2.0562332652771659e-05
29                                     9.3991306584947617e-06
30                                    -1.1433619236644216e-05
31                                     3.2841314995772771e-05
32                                     2.8769155136753319e-05
33                                     2.9804081956318514e-03
34                                    -5.0416906737649984e-03
35                                    -1.0965365614269199e-02
36                                     2.8358857608386663e-04
37                                     1.6279345377769473e-06
38                                     1.5381403205215848e-04
39                                     1.0477001675239799e-04
40                                    -2.1800165419832564e-05
41                                     7.5230136572351108e-05
42                                     1.4514476725713607e-04
43                                     5.8751265383070886e-07
44                                    -9.4057737634469602e-06
45                                     9.6408365374599150e-05
46                                    -1.4195448835493040e-04
47                                    -3.5509644722902736e-04
48                                    -2.6262703759483085e-03
49                                     4.6138353264524408e-03
50                                     1.1367641577352426e-02
51                                    -1.2748498726375109e-03
52                                     4.1169177196694572e-04
53                                    -1.0100587379010964e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 280
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.584043412037    3.474087100906    3.043870660963
              C     -3.439637889482    4.926334856283    2.643323898965
              C     -1.186782572918    4.345008977245    3.894642378590
              C     -1.099845046106    2.267990306308    5.525620859057
              C     -3.247472240826    0.818373394659    5.918005856548
              C     -5.492642834247    1.418772015608    4.682523056276
              H     -7.325676625400    3.945983588805    2.082099638887
              H     -7.164715131575    0.283238534643    4.994389469145
              H     -3.501890465215    6.523760899808    1.365464945362
              H      0.637279209000    1.748987508026    6.476057347499
              H     -3.171070241188   -0.785418540149    7.184007154233
              C      0.996282419613    6.005639336706    3.476568684715
              N      2.853557432948    6.247594915326    5.323686393214
              H      2.725466014669    5.191233053336    6.908770822634
              H      3.648660569424    7.967480919250    5.566324745737
              H      0.628666901449    7.723484963513    2.435121323832
              H      1.935701837256    4.556735929771    0.061635605863
              Cu     4.020056036196    4.459534837968    1.952875796803
$End
$SCF_Energy
   &GeometryIndex 280
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670897655514418e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 280
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670897655514418e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843301865344770e+01
   &eCorr [&Type "Double"]      -3.8573123824405808e+00
   &eXC [&Type "Double"]      -9.2700614247785353e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 280
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7039981999999997e-02
   &NPoints [&Type "Integer"] 1630
   &SurfaceArea [&Type "Double"]       6.1565222429000005e+02
$End
$SCF_Timings
   &GeometryIndex 280
   &TOTAL [&Type "Double"]       1.2184149000000001e+01
   &PREP [&Type "Double"]       1.8863660000000000e+00
   &FOCK [&Type "Double"]       8.7005669999999977e+00
   &DENS [&Type "Double"]       1.2515599999999871e-01
   &ETOT [&Type "Double"]       5.4921000000003328e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.3821000000001220e-02
   &DIIS [&Type "Double"]       6.1536000000000257e-02
   &SOSCF [&Type "Double"]       1.2523219999999982e+00
   &XC [&Type "Double"]       1.5505419999999996e+00
   &FOCKSTART [&Type "Double"]       2.7798000000001766e-02
   &SOLV [&Type "Double"]       9.4230799999999881e-01
   &SOLV_INIT [&Type "Double"]       1.1342300000000005e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2454400000000820e-01
   &INT_DENS [&Type "Double"]       1.1460599999999133e-01
   &INT_DENSIO [&Type "Double"]       2.8167552639999999e+03
   &INT_FUNC [&Type "Double"]       1.0402999999995277e-02
   &INT_POT [&Type "Double"]       1.1902800000000502e-01
   &INT_POTIO [&Type "Double"]       3.9080000000044635e-03
   &INT_SUM [&Type "Double"]       6.5899999999752268e-04
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   &CPCMDielEnergy [&Type "Double"]      -9.6999924000000001e-02
   &NPoints [&Type "Integer"] 1631
   &SurfaceArea [&Type "Double"]       6.1582436729100004e+02
$End
$SCF_Timings
   &GeometryIndex 283
   &TOTAL [&Type "Double"]       1.0928022000000000e+01
   &PREP [&Type "Double"]       1.5975000000000001e+00
   &FOCK [&Type "Double"]       9.4143889999999981e+00
   &DENS [&Type "Double"]       1.0520300000000127e-01
   &ETOT [&Type "Double"]       6.4812000000002978e-02
   &TRAFO [&Type "Double"]       4.8282999999999632e-02
   &DIIS [&Type "Double"]       5.7653999999999872e-02
   &SOSCF [&Type "Double"]       3.8035399999999875e-01
   &XC [&Type "Double"]       1.9046560000000015e+00
   &FOCKSTART [&Type "Double"]       3.0941000000002550e-02
   &SOLV [&Type "Double"]       8.9074999999999793e-01
   &SOLV_INIT [&Type "Double"]       1.1240699999999992e-01
   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_PREP [&Type "Double"]       2.0000000011677344e-06
   &INT_BF [&Type "Double"]       1.1609299999999401e-01
   &INT_DENS [&Type "Double"]       1.0980700000000976e-01
   &INT_DENSIO [&Type "Double"]       2.8145739550000003e+03
   &INT_FUNC [&Type "Double"]       1.0132000000017793e-02
   &INT_POT [&Type "Double"]       1.0499799999999304e-01
   &INT_POTIO [&Type "Double"]       3.8959999999903516e-03
   &INT_SUM [&Type "Double"]       9.9000000000293298e-04
   &SPLITRIJ [&Type "Double"]       5.5912999999999968e-01
   &COSX [&Type "Double"]       6.3865380000000016e+00
$End
$VdW_Correction
   &GeometryIndex 283
   &vdW [&Type "Double"]      -3.5812904746403224e-02
$End
$Single_Point_Data
   &GeometryIndex 283
   &FinalEnergy [&Type "Double"]      -1.9671256019186185e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 283
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7314135130858260e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.5532415461160360e-06
1                                      2.3470501331635721e-05
2                                     -4.6363529967097310e-06
3                                      2.4672636349068380e-05
4                                     -2.5446098879512068e-05
5                                      2.1805480677155833e-05
6                                     -1.9393832180136287e-04
7                                     -5.9423526103878199e-06
8                                      9.9289156983321081e-05
9                                      2.8733307012203499e-05
10                                     7.5325769762072010e-05
11                                    -3.5509189292773163e-05
12                                    -4.7556141491062278e-05
13                                     1.5643724194061245e-05
14                                     1.0659611898199448e-05
15                                    -1.2668353000077812e-05
16                                     6.2187560140352293e-07
17                                     3.9150482272603095e-05
18                                    -1.4159730685766149e-06
19                                     1.4303887283075356e-05
20                                     1.1906346939633819e-06
21                                    -1.6230213598440664e-05
22                                     3.0228071596138614e-05
23                                     2.4497677756445902e-05
24                                     1.1026366586138099e-05
25                                    -3.7017604409573255e-06
26                                    -1.6591983922357344e-05
27                                    -1.3441645457917009e-05
28                                    -1.7894983412148984e-06
29                                     2.0737428775537050e-05
30                                    -1.5395509980534437e-05
31                                     2.7082292565801740e-05
32                                     3.2832163915223625e-05
33                                     3.3990832069879149e-03
34                                    -4.7788349723927193e-03
35                                    -1.1076529788116681e-02
36                                     8.4021806020938132e-05
37                                     2.2210285982440358e-05
38                                     8.4526054081253497e-05
39                                    -1.3969677187666607e-05
40                                    -4.8098265442558504e-07
41                                    -2.8514732115369297e-05
42                                    -2.2508451572999123e-06
43                                    -1.8272903720104288e-05
44                                    -3.3936529314046676e-05
45                                    -8.1751589063339716e-05
46                                     4.6767083372769159e-05
47                                     9.4037985973733235e-05
48                                    -2.8999621195764194e-03
49                                     4.4929455477659436e-03
50                                     1.0673384683369863e-02
51                                    -2.5151031882134794e-04
52                                     8.5869406320625123e-05
53                                     9.3607043766412803e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 284
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.586813393778    3.478077139322    3.049490387610
              C     -3.441723053766    4.928628254413    2.645430851489
              C     -1.186863051305    4.343579675100    3.890945812727
              C     -1.097802903120    2.264063556509    5.518458113641
              C     -3.245949377581    0.816205719913    5.914383554216
              C     -5.493617462449    1.420638441908    4.685276392615
              H     -7.330209752052    3.952998121720    2.092408757657
              H     -7.166073213288    0.286358456339    4.999599043473
              H     -3.505594593597    6.527885941283    1.369940234386
              H      0.641514204675    1.741865586107    6.463222609074
              H     -3.167899959083   -0.789557177043    7.177793991222
              C      0.997194692587    6.003204011764    3.471443232848
              N      2.849313241699    6.251587899567    5.323468922611
              H      2.713399274358    5.199784416627    6.911064988250
              H      3.636881575410    7.974868603662    5.566966374071
              H      0.626835022289    7.719628229837    2.428492692426
              H      1.951045095190    4.544324902398    0.064767674608
              Cu     4.038257615372    4.454680818588    1.961835005398
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 284
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1416676147068028e-01
1                                     -1.9235703396073145e-01
2                                      1.7105502859399024e-01
3                                     -2.1464208221344450e-01
4                                     -1.3984354937389831e-01
5                                     -1.1884624893664864e-01
6                                      1.5090978273813405e-01
7                                      1.5281163394407959e-01
8                                      1.5058870579103356e-01
9                                      1.4674759763710921e-01
10                                     1.5015889678891980e-01
11                                     9.2707764548679350e-02
12                                    -3.7523260610792608e-01
13                                     2.9797605460332433e-01
14                                     3.0337533356313551e-01
15                                     1.8833312895980558e-01
16                                    -1.4746175278028839e-01
17                                     4.9788610767582497e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 284
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2145655451507675e-01
1                                     -7.9852039386961060e-02
2                                     -1.4714324769195741e-01
3                                     -8.8908442783854902e-02
4                                     -1.2192979242268098e-01
5                                     -1.1139326007166517e-01
6                                      1.5508082560854353e-01
7                                      1.5462832456509679e-01
8                                      1.6018205089581949e-01
9                                      1.5785768867905003e-01
10                                     1.5477560016295278e-01
11                                    -1.8355882447781280e-01
12                                     8.0908163865228921e-02
13                                     2.0217586640581642e-01
14                                     2.1033639468859078e-01
15                                     1.7663349483473745e-01
16                                    -3.4678614900906402e-02
17                                     4.3634236654549596e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 284
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4286751523746231e+00
1                                      1.3791997944674117e+00
2                                      9.7127795532435213e-01
3                                      1.3343197545446488e+00
4                                      9.6853178550161878e-01
5                                      1.2891839055475711e+00
6                                      1.0040870721108983e+00
7                                      1.4474888382527682e+00
8                                      9.6650996991627169e-01
9                                      1.3783752093436579e+00
10                                     9.6827295984819550e-01
11                                     9.6472407273498140e-01
12                                     1.0657385762062179e+00
13                                     9.7683151584338546e-01
14                                     1.8611157480236862e-01
15                                     5.7204244313333574e-01
16                                     8.9116840745731751e-01
17                                     8.9120390577793218e-01
18                                     2.8427139830222764e-01
19                                     7.3705369551567879e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141667614706812e+00
1                                      6.1923570339607306e+00
2                                      5.8289449714060115e+00
3                                      6.2146420822134489e+00
4                                      6.1398435493738948e+00
5                                      6.1188462489366495e+00
6                                      8.4909021726186595e-01
7                                      8.4718836605592052e-01
8                                      8.4941129420896666e-01
9                                      8.5325240236289035e-01
10                                     8.4984110321108008e-01
11                                     5.9072922354513206e+00
12                                     7.3752326061079190e+00
13                                     7.0202394539667545e-01
14                                     6.9662466643686449e-01
15                                     8.1166687104019430e-01
16                                     1.1474617527802884e+00
17                                     2.8502113892324164e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1416676147068117e-01
1                                     -1.9235703396073056e-01
2                                      1.7105502859398847e-01
3                                     -2.1464208221344894e-01
4                                     -1.3984354937389476e-01
5                                     -1.1884624893664952e-01
6                                      1.5090978273813405e-01
7                                      1.5281163394407948e-01
8                                      1.5058870579103334e-01
9                                      1.4674759763710965e-01
10                                     1.5015889678891992e-01
11                                     9.2707764548679350e-02
12                                    -3.7523260610791898e-01
13                                     2.9797605460332455e-01
14                                     3.0337533356313551e-01
15                                     1.8833312895980570e-01
16                                    -1.4746175278028839e-01
17                                     4.9788610767583563e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8731747259045992e+00
1                                      3.9543532866589599e+00
2                                      3.5626384905666431e+00
3                                      3.9354240160285201e+00
4                                      3.9153445920108281e+00
5                                      3.8871637248462925e+00
6                                      9.6385904521237398e-01
7                                      9.6253018080456343e-01
8                                      9.6721866218126573e-01
9                                      9.7432077412877904e-01
10                                     9.6550128098597365e-01
11                                     3.8591043957747786e+00
12                                     3.2595648570595870e+00
13                                     9.2390338327007737e-01
14                                     9.1745129874043752e-01
15                                     9.8273010271359573e-01
16                                     1.0074377409302486e+00
17                                     1.6997883270288270e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8731747259045806e+00
1                                      3.9543532866589111e+00
2                                      3.5626384905664592e+00
3                                      3.9354240160284242e+00
4                                      3.9153445920106389e+00
5                                      3.8871637248460891e+00
6                                      9.6385904521239141e-01
7                                      9.6253018080457076e-01
8                                      9.6721866218125685e-01
9                                      9.7432077412877982e-01
10                                     9.6550128098592503e-01
11                                     3.8591043957747946e+00
12                                     3.2595648570595834e+00
13                                     9.2390338327008326e-01
14                                     9.1745129874043585e-01
15                                     9.8273010271360073e-01
16                                     1.0074377409302504e+00
17                                     1.6997883270287275e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 284
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670897948682591e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 284
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670897948682591e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842574034097908e+01
   &eCorr [&Type "Double"]      -3.8571816179195473e+00
   &eXC [&Type "Double"]      -9.2699755652017458e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 284
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6985910999999994e-02
   &NPoints [&Type "Integer"] 1631
   &SurfaceArea [&Type "Double"]       6.1584059421899997e+02
$End
$SCF_Timings
   &GeometryIndex 284
   &TOTAL [&Type "Double"]       7.9495730000000009e+00
   &PREP [&Type "Double"]       2.4121750000000000e+00
   &FOCK [&Type "Double"]       6.1175819999999987e+00
   &DENS [&Type "Double"]       8.0031999999997439e-02
   &ETOT [&Type "Double"]       5.4401900000000092e-01
   &POP [&Type "Double"]       8.2339800000000096e-01
   &TRAFO [&Type "Double"]       4.1169999999999263e-02
   &DIIS [&Type "Double"]       5.0686999999999927e-02
   &SOSCF [&Type "Double"]       3.3372099999999971e-01
   &XC [&Type "Double"]       1.3361629999999995e+00
   &FOCKSTART [&Type "Double"]       2.5768999999998154e-02
   &SOLV [&Type "Double"]       5.4929800000000029e-01
   &SOLV_INIT [&Type "Double"]       9.5911999999999775e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.8581999999994814e-02
   &INT_DENS [&Type "Double"]       7.2117000000002207e-02
   &INT_DENSIO [&Type "Double"]       1.9451686479999998e+03
   &INT_FUNC [&Type "Double"]       6.3770000000009652e-03
   &INT_POT [&Type "Double"]       7.0589999999997932e-02
   &INT_POTIO [&Type "Double"]       3.2069999999988497e-03
   &INT_SUM [&Type "Double"]       8.4899999999876741e-04
   &SPLITRIJ [&Type "Double"]       4.0397999999999934e-01
   &COSX [&Type "Double"]       4.1928890000000001e+00
$End
$VdW_Correction
   &GeometryIndex 284
   &vdW [&Type "Double"]      -3.5812481018077658e-02
$End
$Single_Point_Data
   &GeometryIndex 284
   &FinalEnergy [&Type "Double"]      -1.9671256073492773e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 284
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7313874128117197e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9659075817228594e+01
1                                      1.8820138553661365e+00
2                                     -6.0947511055580073e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7405011648980725e+01
1                                     -7.1346373726390677e-01
2                                      7.1018074822175308e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2540641682478686e+00
1                                      1.1685501181022298e+00
2                                      1.0070563766595235e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 285
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.585494996750    3.477165701038    3.047235187481
              C     -3.440024233109    4.926965878800    2.642499481305
              C     -1.185454754878    4.342222481647    3.888684280282
              C     -1.097084970321    2.263774351539    5.517599363681
              C     -3.245610072867    0.816662522896    5.914198614058
              C     -5.492978277594    1.420786077734    4.684391551486
              H     -7.328659528334    3.951850635344    2.089614136453
              H     -7.165731775053    0.287092224291    4.999245089609
              H     -3.503370013895    6.525400340788    1.365950346215
              H      0.641986351809    1.741816050863    6.462948824215
              H     -3.168091381434   -0.788277739064    7.178687386063
              C      0.999018971286    6.001103886506    3.468408264400
              N      2.852487819238    6.250701276666    5.322538499390
              H      2.717148222959    5.200198325197    6.911045356264
              H      3.640753298556    7.973827880168    5.564871703657
              H      0.629351272562    7.716995558287    2.424335567488
              H      1.929108653229    4.557698891275    0.090940893597
              Cu     4.034539376155    4.452838254037    1.961794092678
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 285
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1416831451762466e-01
1                                     -1.9293219940470951e-01
2                                      1.7232945841166281e-01
3                                     -2.1510438267797749e-01
4                                     -1.3973404352537422e-01
5                                     -1.1943556135867617e-01
6                                      1.5075868285780025e-01
7                                      1.5260265228018821e-01
8                                      1.5040129992844498e-01
9                                      1.4656563501890052e-01
10                                     1.5001080565193992e-01
11                                     8.7926300686714143e-02
12                                    -3.7713432766635613e-01
13                                     2.9776511610366763e-01
14                                     3.0305757080965745e-01
15                                     1.8879355714401957e-01
16                                    -1.4429993494001270e-01
17                                     5.0259768519743631e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 285
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2167762315654862e-01
1                                     -8.0307687396668825e-02
2                                     -1.4747164825497361e-01
3                                     -8.9327798087150967e-02
4                                     -1.2217862587514094e-01
5                                     -1.1192045163335962e-01
6                                      1.5500900274333762e-01
7                                      1.5452991244249481e-01
8                                      1.6009522343539750e-01
9                                      1.5779485515424940e-01
10                                     1.5470417250107027e-01
11                                    -1.8557928125169010e-01
12                                     7.9047422412068968e-02
13                                     2.0188380665598282e-01
14                                     2.0999065313049448e-01
15                                     1.7645735029741372e-01
16                                    -2.9708272606779884e-02
17                                     4.3865898948947191e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 285
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4288094240781690e+00
1                                      1.3792120207823308e+00
2                                      9.7133106794503421e-01
3                                      1.3349243366093562e+00
4                                      9.6856894071457977e-01
5                                      1.2898459036144727e+00
6                                      1.0014089092956204e+00
7                                      1.4470086054333784e+00
8                                      9.6666559064282553e-01
9                                      1.3788185450194097e+00
10                                     9.6832816992096826e-01
11                                     9.6481119641620838e-01
12                                     1.0633547488611867e+00
13                                     9.7750222597259362e-01
14                                     1.9299772774062443e-01
15                                     5.7415940517135611e-01
16                                     8.9141375879441231e-01
17                                     8.9145922493489649e-01
18                                     2.8310900020069629e-01
19                                     7.3196372996268200e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141683145176273e+00
1                                      6.1929321994047122e+00
2                                      5.8276705415883381e+00
3                                      6.2151043826779766e+00
4                                      6.1397340435253742e+00
5                                      6.1194355613586762e+00
6                                      8.4924131714219941e-01
7                                      8.4739734771981146e-01
8                                      8.4959870007155469e-01
9                                      8.5343436498109937e-01
10                                     8.4998919434806042e-01
11                                     5.9120736993132850e+00
12                                     7.3771343276663579e+00
13                                     7.0223488389633215e-01
14                                     6.9694242919034233e-01
15                                     8.1120644285598009e-01
16                                     1.1442999349400127e+00
17                                     2.8497402314802578e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1416831451762732e-01
1                                     -1.9293219940471218e-01
2                                      1.7232945841166192e-01
3                                     -2.1510438267797660e-01
4                                     -1.3973404352537422e-01
5                                     -1.1943556135867617e-01
6                                      1.5075868285780059e-01
7                                      1.5260265228018854e-01
8                                      1.5040129992844531e-01
9                                      1.4656563501890063e-01
10                                     1.5001080565193958e-01
11                                     8.7926300686715031e-02
12                                    -3.7713432766635790e-01
13                                     2.9776511610366785e-01
14                                     3.0305757080965767e-01
15                                     1.8879355714401991e-01
16                                    -1.4429993494001270e-01
17                                     5.0259768519742209e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8732195559543428e+00
1                                      3.9550441595813011e+00
2                                      3.5583122289451481e+00
3                                      3.9355252942316170e+00
4                                      3.9151229604565696e+00
5                                      3.8872632643438596e+00
6                                      9.6388048843295138e-01
7                                      9.6258381318947239e-01
8                                      9.6722246994333139e-01
9                                      9.7441348290969276e-01
10                                     9.6551906225994766e-01
11                                     3.8634153086330434e+00
12                                     3.2562340548052457e+00
13                                     9.2403195429016804e-01
14                                     9.1760528991508505e-01
15                                     9.8271334331340909e-01
16                                     1.0081434759636418e+00
17                                     1.6939404283311603e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8732195559543019e+00
1                                      3.9550441595812265e+00
2                                      3.5583122289453240e+00
3                                      3.9355252942318781e+00
4                                      3.9151229604567108e+00
5                                      3.8872632643438525e+00
6                                      9.6388048843298257e-01
7                                      9.6258381318945596e-01
8                                      9.6722246994333150e-01
9                                      9.7441348290974539e-01
10                                     9.6551906225994433e-01
11                                     3.8634153086330851e+00
12                                     3.2562340548051996e+00
13                                     9.2403195429017426e-01
14                                     9.1760528991507262e-01
15                                     9.8271334331341054e-01
16                                     1.0081434759636676e+00
17                                     1.6939404283311674e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 285
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893182856967e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 285
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670893182856967e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843765452306329e+01
   &eCorr [&Type "Double"]      -3.8573576980167212e+00
   &eXC [&Type "Double"]      -9.2701123150323056e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 285
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6963933000000002e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1545535809800003e+02
$End
$SCF_Timings
   &GeometryIndex 285
   &TOTAL [&Type "Double"]       1.7302305000000000e+01
   &PREP [&Type "Double"]       1.6050320000000000e+00
   &FOCK [&Type "Double"]       1.5018266000000004e+01
   &DENS [&Type "Double"]       1.0553200000000018e-01
   &ETOT [&Type "Double"]       5.6937000000003124e-02
   &POP [&Type "Double"]       1.3558039999999991e+00
   &TRAFO [&Type "Double"]       5.4062999999999306e-02
   &DIIS [&Type "Double"]       8.2178699999999960e-01
   &SOSCF [&Type "Double"]       3.2844199999999990e-01
   &XC [&Type "Double"]       6.9442199999999996e+00
   &FOCKSTART [&Type "Double"]       1.1094299999999868e-01
   &SOLV [&Type "Double"]       8.0410800000000204e-01
   &SOLV_INIT [&Type "Double"]       1.1886899999999989e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.0881299999999516e-01
   &INT_DENS [&Type "Double"]       9.8558999999987851e-02
   &INT_DENSIO [&Type "Double"]       3.9810521150000000e+03
   &INT_FUNC [&Type "Double"]       9.7669999999796531e-03
   &INT_POT [&Type "Double"]       1.0990400000000244e-01
   &INT_POTIO [&Type "Double"]       3.5540000000038319e-03
   &INT_SUM [&Type "Double"]       9.3019999999997882e-02
   &SPLITRIJ [&Type "Double"]       5.6115999999999788e-01
   &COSX [&Type "Double"]       6.0355200000000027e+00
$End
$VdW_Correction
   &GeometryIndex 285
   &vdW [&Type "Double"]      -3.5832794148891844e-02
$End
$Single_Point_Data
   &GeometryIndex 285
   &FinalEnergy [&Type "Double"]      -1.9671251510798456e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 285
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7230217847708472e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.7155228324851329e-05
1                                      4.0337451837184045e-05
2                                      2.0199788633025841e-05
3                                      3.4624854925905486e-06
4                                      3.3848393291168138e-05
5                                     -9.7023578405669724e-05
6                                      3.0254344258868603e-04
7                                      5.2947362117847094e-05
8                                     -3.3557257936102911e-04
9                                     -2.4130735064842898e-05
10                                    -9.1485202447204490e-05
11                                     6.0940279117897736e-05
12                                     8.6778678121263002e-05
13                                     4.3698201485294487e-05
14                                     6.9531168951052159e-05
15                                    -2.5403508385894919e-05
16                                     5.9882467677558552e-05
17                                    -1.8612434569666369e-05
18                                     6.7111775210042007e-06
19                                     1.4714070727616690e-05
20                                     1.8653275129429370e-06
21                                    -1.2698919741442518e-05
22                                     3.0959053475169632e-05
23                                     1.9469594504899756e-05
24                                     1.1320770776081679e-05
25                                    -1.9960261368369810e-05
26                                    -2.1437861747842428e-05
27                                    -1.1091088783716902e-05
28                                    -2.1237602557344258e-05
29                                     8.7940865486464074e-06
30                                    -1.1037040000366951e-05
31                                     3.2606747819122564e-05
32                                     2.9295078454309384e-05
33                                     2.9339886577031170e-03
34                                    -4.9453858586825175e-03
35                                    -1.0616151878568604e-02
36                                     2.6634760480185443e-04
37                                     1.1611363852873633e-05
38                                     1.6077430330732847e-04
39                                     1.0522428202773857e-04
40                                    -2.2595070532053569e-05
41                                     7.4779095650444295e-05
42                                     1.4849750285992372e-04
43                                    -4.8423221838959549e-07
44                                    -1.0631755485488879e-05
45                                     1.0252276722624595e-04
46                                    -1.5031242220930484e-04
47                                    -3.6511917307748882e-04
48                                    -2.5569698043227283e-03
49                                     4.5136599546761781e-03
50                                     1.1035395287884652e-02
51                                    -1.2989111218122823e-03
52                                     4.1719535656887814e-04
53                                    -1.6494784733255517e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 286
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.586136549316    3.477551569413    3.048507547590
              C     -3.440785696245    4.927462008869    2.643276479493
              C     -1.185476082801    4.342143011235    3.887750085457
              C     -1.096844030540    2.263845834531    5.516646477901
              C     -3.245327706769    0.816596152577    5.913903508942
              C     -5.493135366407    1.420861954580    4.685221920925
              H     -7.329760505505    3.952683325543    2.091910186124
              H     -7.165875416611    0.287335288708    5.000802496353
              H     -3.504713318776    6.526256293283    1.367180725266
              H      0.642544301656    1.741913938177    6.461408602792
              H     -3.167396609668   -0.788398870012    7.178316062792
              C      1.000194526984    6.000306468412    3.465709701404
              N      2.850587001689    6.250059726274    5.321784364393
              H      2.712345310400    5.199613225490    6.909868432758
              H      3.636774036463    7.973759049407    5.565565831226
              H      0.630705200356    7.717795714558    2.424458441090
              H      1.935027636756    4.556416623993    0.089759579077
              Cu     4.039167229896    4.452621282973    1.962918194739
$End
$SCF_Energy
   &GeometryIndex 286
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893185346727e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 286
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670893185346727e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843875600653945e+01
   &eCorr [&Type "Double"]      -3.8573530880379407e+00
   &eXC [&Type "Double"]      -9.2701228688691884e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 286
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6972552000000004e-02
   &NPoints [&Type "Integer"] 1630
   &SurfaceArea [&Type "Double"]       6.1548482283400006e+02
$End
$SCF_Timings
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893416263782e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 289
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670893416263782e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843200868819338e+01
   &eCorr [&Type "Double"]      -3.8572367160263670e+00
   &eXC [&Type "Double"]      -9.2700437584845702e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 289
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6927059999999995e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1564355688099999e+02
$End
$SCF_Timings
   &GeometryIndex 289
   &TOTAL [&Type "Double"]       1.4073169999999999e+01
   &PREP [&Type "Double"]       1.6125609999999999e+00
   &FOCK [&Type "Double"]       1.1924484999999999e+01
   &DENS [&Type "Double"]       1.0759699999999661e-01
   &ETOT [&Type "Double"]       5.8242000000000793e-02
   &POP [&Type "Double"]       9.9999999747524271e-07
   &TRAFO [&Type "Double"]       4.8193000000001263e-02
   &DIIS [&Type "Double"]       4.8868999999999829e-02
   &SOSCF [&Type "Double"]       3.4480700000000031e-01
   &XC [&Type "Double"]       2.8379089999999954e+00
   &FOCKSTART [&Type "Double"]       2.0890199999999925e-01
   &SOLV [&Type "Double"]       7.5639900000000360e-01
   &SOLV_INIT [&Type "Double"]       1.0276400000000008e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       9.5132000000033301e-02
   &INT_DENS [&Type "Double"]       1.1900999999998341e-01
   &INT_DENSIO [&Type "Double"]       3.6294238690000002e+03
   &INT_FUNC [&Type "Double"]       7.8300000000099956e-03
   &INT_POT [&Type "Double"]       9.6216999999973574e-02
   &INT_POTIO [&Type "Double"]       3.9790000000063941e-03
   &INT_SUM [&Type "Double"]       1.6914200000000257e-01
   &SPLITRIJ [&Type "Double"]       5.6544499999999909e-01
   &COSX [&Type "Double"]       6.1761799999999996e+00
$End
$VdW_Correction
   &GeometryIndex 289
   &vdW [&Type "Double"]      -3.5813356510918354e-02
$End
$Single_Point_Data
   &GeometryIndex 289
   &FinalEnergy [&Type "Double"]      -1.9671251549828892e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 289
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6799153798169993e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.4120954458693674e-06
1                                      2.3973111779492413e-05
2                                     -5.3014649796925757e-06
3                                      2.4883752302063485e-05
4                                     -2.4690531382660837e-05
5                                      2.2102543851748059e-05
6                                     -2.0039243999210186e-04
7                                     -4.9555008375784843e-06
8                                      1.0313443018472468e-04
9                                      3.1034421065014495e-05
10                                     7.7904485603001933e-05
11                                    -3.6813532797174667e-05
12                                    -4.8986297966838752e-05
13                                     1.3156772202555379e-05
14                                     1.1961457583060909e-05
15                                    -1.1144251089578098e-05
16                                    -1.1426548298968601e-06
17                                     3.9566190148875724e-05
18                                    -1.1046200483464698e-06
19                                     1.4435832858893722e-05
20                                     1.2562025385122911e-06
21                                    -1.7703419454957628e-05
22                                     2.9387387860636561e-05
23                                     2.4717532246937666e-05
24                                     1.0685114433323382e-05
25                                    -3.6454443610458805e-06
26                                    -1.6088920270089204e-05
27                                    -1.2968328552487125e-05
28                                    -2.6584269008386816e-06
29                                     2.0482581962177285e-05
30                                    -1.5258541245165440e-05
31                                     2.7126989121366692e-05
32                                     3.1593161375310827e-05
33                                     3.3336970974586844e-03
34                                    -4.6733721563992255e-03
35                                    -1.0739675494832752e-02
36                                     8.1389145817837205e-05
37                                     2.8138128505618290e-05
38                                     1.0181529264043356e-04
39                                    -1.3094423726387616e-05
40                                    -1.4412398247638640e-06
41                                    -2.8569845532435724e-05
42                                    -1.2802124195646460e-06
43                                    -1.9221117540966961e-05
44                                    -3.7812172724449079e-05
45                                    -8.4220007889954725e-05
46                                     5.1966898433229529e-05
47                                     9.7132037969127548e-05
48                                    -2.8126394166129013e-03
49                                     4.3769441594915517e-03
50                                     1.0327303105054241e-02
51                                    -2.6430978309210408e-04
52                                     8.8093184590131671e-05
53                                     8.3196839826513462e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 290
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.588960328299    3.481554055779    3.054169362808
              C     -3.442974981411    4.929871179199    2.645561577084
              C     -1.185675349672    4.340814170692    3.884200400747
              C     -1.094928375595    2.259963614939    5.509555017761
              C     -3.243879744480    0.814390279932    5.910248417664
              C     -5.494137180798    1.422648274822    4.687889151824
              H     -7.334311930931    3.959673337845    2.102218801798
              H     -7.167197113448    0.290259388457    5.005784456453
              H     -3.508523597971    6.530545651789    1.371908939639
              H      0.646608311093    1.734854328157    6.448670723000
              H     -3.164282455610   -0.792624237504    7.171999635676
              C      1.001043783984    5.997849493262    3.460570569923
              N      2.846632237919    6.254021606735    5.321289720880
              H      2.700525425267    5.208345756819    6.911958869980
              H      3.624917420476    7.981256907072    5.565835977847
              H      0.628719709010    7.713909921707    2.417834753229
              H      1.950641157115    4.543979914850    0.093034762775
              Cu     4.057676974912    4.447508953462    1.972257499232
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 290
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1416620289459711e-01
1                                     -1.9275945723736854e-01
2                                      1.6518418988674544e-01
3                                     -2.1462836778647443e-01
4                                     -1.3995871989914033e-01
5                                     -1.1929724778257533e-01
6                                      1.5077883401283843e-01
7                                      1.5263513480295710e-01
8                                      1.5041523777059518e-01
9                                      1.4704942522668607e-01
10                                     1.5000568273269299e-01
11                                     9.9509748151866084e-02
12                                    -3.7979018250220431e-01
13                                     2.9752847999667398e-01
14                                     3.0277273883553735e-01
15                                     1.8895798133305741e-01
16                                    -1.4391228361294606e-01
17                                     4.9967500896602601e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 290
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2164535978995428e-01
1                                     -8.0458921567777786e-02
2                                     -1.4758864828924967e-01
3                                     -8.9407385645944970e-02
4                                     -1.2213591849785921e-01
5                                     -1.1191458638642704e-01
6                                      1.5501383581112094e-01
7                                      1.5454899938514732e-01
8                                      1.6007219385103011e-01
9                                      1.5788797943576705e-01
10                                     1.5470851953793663e-01
11                                    -1.8387564674757240e-01
12                                     7.8572488512711480e-02
13                                     2.0181012072879789e-01
14                                     2.0986182549741073e-01
15                                     1.7618854100303227e-01
16                                    -2.9066852573816915e-02
17                                     4.3742881573603754e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 290
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4282680889235813e+00
1                                      1.3795752852948073e+00
2                                      9.7130365304175903e-01
3                                      1.3354790703898127e+00
4                                      9.6851848505294380e-01
5                                      1.2898609193907065e+00
6                                      1.0049808447854329e+00
7                                      1.4472852431051784e+00
8                                      9.6650759840682754e-01
9                                      1.3786067418515133e+00
10                                     9.6835826405704373e-01
11                                     9.6481012164313162e-01
12                                     1.0612996128272492e+00
13                                     9.7743399784461316e-01
14                                     1.8983743944774217e-01
15                                     5.6562002414386903e-01
16                                     8.9159565357967452e-01
17                                     8.9161564957683892e-01
18                                     2.8440378675093969e-01
19                                     7.3074005621824889e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141662028945989e+00
1                                      6.1927594572373659e+00
2                                      5.8348158101132537e+00
3                                      6.2146283677864744e+00
4                                      6.1399587198991421e+00
5                                      6.1192972477825709e+00
6                                      8.4922116598716180e-01
7                                      8.4736486519704268e-01
8                                      8.4958476222940460e-01
9                                      8.5295057477331371e-01
10                                     8.4999431726730712e-01
11                                     5.9004902518481366e+00
12                                     7.3797901825022079e+00
13                                     7.0247152000332636e-01
14                                     6.9722726116446232e-01
15                                     8.1104201866694259e-01
16                                     1.1439122836129458e+00
17                                     2.8500324991034006e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
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10                                     1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1416620289459889e-01
1                                     -1.9275945723736587e-01
2                                      1.6518418988674632e-01
3                                     -2.1462836778647443e-01
4                                     -1.3995871989914210e-01
5                                     -1.1929724778257089e-01
6                                      1.5077883401283820e-01
7                                      1.5263513480295732e-01
8                                      1.5041523777059540e-01
9                                      1.4704942522668629e-01
10                                     1.5000568273269288e-01
11                                     9.9509748151863420e-02
12                                    -3.7979018250220786e-01
13                                     2.9752847999667364e-01
14                                     3.0277273883553768e-01
15                                     1.8895798133305741e-01
16                                    -1.4391228361294583e-01
17                                     4.9967500896599404e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8730029992021819e+00
1                                      3.9539783639513528e+00
2                                      3.5717385909206243e+00
3                                      3.9342534600978816e+00
4                                      3.9153044371724004e+00
5                                      3.8872627487657949e+00
6                                      9.6387722472994219e-01
7                                      9.6258026343445913e-01
8                                      9.6723476514188467e-01
9                                      9.7430972316056530e-01
10                                     9.6554427764715001e-01
11                                     3.8517760649891430e+00
12                                     3.2566415086876752e+00
13                                     9.2422312155584663e-01
14                                     9.1785806313538409e-01
15                                     9.8171494849053209e-01
16                                     1.0079531502160577e+00
17                                     1.6884966967650428e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8730029992021997e+00
1                                      3.9539783639512205e+00
2                                      3.5717385909205115e+00
3                                      3.9342534600975405e+00
4                                      3.9153044371723267e+00
5                                      3.8872627487658349e+00
6                                      9.6387722472994464e-01
7                                      9.6258026343442515e-01
8                                      9.6723476514187612e-01
9                                      9.7430972316051556e-01
10                                     9.6554427764714545e-01
11                                     3.8517760649891599e+00
12                                     3.2566415086876503e+00
13                                     9.2422312155584563e-01
14                                     9.1785806313538687e-01
15                                     9.8171494849052099e-01
16                                     1.0079531502160477e+00
17                                     1.6884966967650428e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 290
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893192782069e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 290
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670893192782069e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843099909098839e+01
   &eCorr [&Type "Double"]      -3.8572174689562710e+00
   &eXC [&Type "Double"]      -9.2700317378055104e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 290
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6912401999999995e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1566296168300005e+02
$End
$SCF_Timings
   &GeometryIndex 290
   &TOTAL [&Type "Double"]       6.6640400000000000e+00
   &PREP [&Type "Double"]       1.6702710000000001e+00
   &FOCK [&Type "Double"]       4.9325839999999985e+00
   &DENS [&Type "Double"]       5.5245000000001099e-02
   &ETOT [&Type "Double"]       4.4337000000000959e-02
   &POP [&Type "Double"]       1.1251090000000001e+00
   &TRAFO [&Type "Double"]       4.6113000000000071e-02
   &DIIS [&Type "Double"]       5.6616000000000000e-02
   &SOSCF [&Type "Double"]       1.8370199999999892e-01
   &XC [&Type "Double"]       1.0661339999999990e+00
   &FOCKSTART [&Type "Double"]       2.7989999999999959e-02
   &SOLV [&Type "Double"]       4.4861400000000140e-01
   &SOLV_INIT [&Type "Double"]       9.5438999999999830e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.0985000000001843e-02
   &INT_DENS [&Type "Double"]       6.1502999999992980e-02
   &INT_DENSIO [&Type "Double"]       1.0166587669999997e+03
   &INT_FUNC [&Type "Double"]       5.3759999999978270e-03
   &INT_POT [&Type "Double"]       6.4535000000007336e-02
   &INT_POTIO [&Type "Double"]       2.3479999999964640e-03
   &INT_SUM [&Type "Double"]       9.0776999999999664e-02
   &SPLITRIJ [&Type "Double"]       3.1592799999999999e-01
   &COSX [&Type "Double"]       3.7889860000000004e+00
$End
$VdW_Correction
   &GeometryIndex 290
   &vdW [&Type "Double"]      -3.5812772214709535e-02
$End
$Single_Point_Data
   &GeometryIndex 290
   &FinalEnergy [&Type "Double"]      -1.9671251320504216e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 290
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7287303619390735e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9747153087097420e+01
1                                      1.8500898917828599e+00
2                                     -6.1004023240899468e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7482258770444599e+01
1                                     -6.8275842334005166e-01
2                                      7.0769064794037142e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2648943166528213e+00
1                                      1.1673314684428082e+00
2                                      9.7650415531376744e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 291
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.587665217415    3.480652580004    3.051943134449
              C     -3.441303206223    4.928218835569    2.642652144675
              C     -1.184284002530    4.339455464967    3.881942183491
              C     -1.094213254788    2.259661039992    5.508687059403
              C     -3.243539578789    0.814833822101    5.910061328195
              C     -5.493507342837    1.422794318962    4.687021281908
              H     -7.332792798362    3.958544679721    2.099467738549
              H     -7.166862049841    0.290991488064    5.005452824521
              H     -3.506336821192    6.528079245065    1.367949921483
              H      0.647085654200    1.734782001929    6.448372454112
              H     -3.164462186101   -0.791367215114    7.172881423204
              C      1.002847422253    5.995747365220    3.457532633870
              N      2.849789729028    6.253132311297    5.320336442794
              H      2.704262670465    5.208748494097    6.911908201611
              H      3.628779294192    7.980213458481    5.563729740880
              H      0.631204034584    7.711281411378    2.413687485296
              H      1.928918802802    4.557387549380    0.119222809311
              Cu     4.053972812114    4.445665746900    1.972139830570
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 291
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1425718577597799e-01
1                                     -1.9323675844449273e-01
2                                      1.6627489892714387e-01
3                                     -2.1499908595367589e-01
4                                     -1.3993262392428019e-01
5                                     -1.1983371395500164e-01
6                                      1.5062275076161302e-01
7                                      1.5243328029291314e-01
8                                      1.5022926296008854e-01
9                                      1.4688333431213318e-01
10                                     1.4986069863825713e-01
11                                     9.4662863553660159e-02
12                                    -3.8174884256435249e-01
13                                     2.9732953187227040e-01
14                                     3.0246443131549539e-01
15                                     1.8943650016592561e-01
16                                    -1.4060917481490320e-01
17                                     5.0441983263309353e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 291
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2186752158464387e-01
1                                     -8.0910760155238570e-02
2                                     -1.4790132478894602e-01
3                                     -8.9837755066997538e-02
4                                     -1.2237671533039585e-01
5                                     -1.1244852034860831e-01
6                                      1.5494098640459841e-01
7                                      1.5445003611809316e-01
8                                      1.5998317253851169e-01
9                                      1.5782465032736259e-01
10                                     1.5463612354574297e-01
11                                    -1.8604426091180226e-01
12                                     7.6672956438909701e-02
13                                     2.0152442980241003e-01
14                                     2.0952147989905201e-01
15                                     1.7601983460643944e-01
16                                    -2.3948216744376749e-02
17                                     4.3976140524981489e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 291
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4284237733311365e+00
1                                      1.3796147006329187e+00
2                                      9.7135754159585574e-01
3                                      1.3360868688776548e+00
4                                      9.6853809076798769e-01
5                                      1.2905287818687043e+00
6                                      1.0023920270918865e+00
7                                      1.4468353471129209e+00
8                                      9.6663031715877734e-01
9                                      1.3790612767571060e+00
10                                     9.6842001338508499e-01
11                                     9.6487650922696466e-01
12                                     1.0588664848224048e+00
13                                     9.7808361390161069e-01
14                                     1.9695705821482890e-01
15                                     5.6762168185504136e-01
16                                     8.9183608341214460e-01
17                                     8.9186807810778168e-01
18                                     2.8323743313023675e-01
19                                     7.2542582696827218e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1142571857759771e+00
1                                      6.1932367584444918e+00
2                                      5.8337251010728579e+00
3                                      6.2149990859536706e+00
4                                      6.1399326239242811e+00
5                                      6.1198337139550034e+00
6                                      8.4937724923838687e-01
7                                      8.4756671970708752e-01
8                                      8.4977073703991146e-01
9                                      8.5311666568786737e-01
10                                     8.5013930136174265e-01
11                                     5.9053371364463398e+00
12                                     7.3817488425643463e+00
13                                     7.0267046812772971e-01
14                                     6.9753556868450461e-01
15                                     8.1056349983407472e-01
16                                     1.1406091748149034e+00
17                                     2.8495580167366924e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1425718577597710e-01
1                                     -1.9323675844449184e-01
2                                      1.6627489892714209e-01
3                                     -2.1499908595367057e-01
4                                     -1.3993262392428107e-01
5                                     -1.1983371395500342e-01
6                                      1.5062275076161313e-01
7                                      1.5243328029291248e-01
8                                      1.5022926296008854e-01
9                                      1.4688333431213263e-01
10                                     1.4986069863825735e-01
11                                     9.4662863553660159e-02
12                                    -3.8174884256434627e-01
13                                     2.9732953187227029e-01
14                                     3.0246443131549539e-01
15                                     1.8943650016592528e-01
16                                    -1.4060917481490343e-01
17                                     5.0441983263307577e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8731257361583715e+00
1                                      3.9546151540621111e+00
2                                      3.5677912747937732e+00
3                                      3.9342563286150707e+00
4                                      3.9151806899996426e+00
5                                      3.8873300077942190e+00
6                                      9.6390343748504348e-01
7                                      9.6263026999537749e-01
8                                      9.6723036023618914e-01
9                                      9.7439003648422617e-01
10                                     9.6556507115517765e-01
11                                     3.8562583668695254e+00
12                                     3.2532110079149952e+00
13                                     9.2434443606588157e-01
14                                     9.1800374763193415e-01
15                                     9.8167029206640466e-01
16                                     1.0086722864227782e+00
17                                     1.6823252737178365e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8731257361583378e+00
1                                      3.9546151540622434e+00
2                                      3.5677912747941880e+00
3                                      3.9342563286149961e+00
4                                      3.9151806899993664e+00
5                                      3.8873300077940485e+00
6                                      9.6390343748509411e-01
7                                      9.6263026999537948e-01
8                                      9.6723036023624320e-01
9                                      9.7439003648417444e-01
10                                     9.6556507115510981e-01
11                                     3.8562583668696870e+00
12                                     3.2532110079149970e+00
13                                     9.2434443606588834e-01
14                                     9.1800374763193215e-01
15                                     9.8167029206642442e-01
16                                     1.0086722864228159e+00
17                                     1.6823252737178578e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 291
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670888859789798e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 291
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670888859789798e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844361389434766e+01
   &eCorr [&Type "Double"]      -3.8573972133519776e+00
   &eXC [&Type "Double"]      -9.2701758602786740e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 291
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6890163000000001e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1526918778100003e+02
$End
$SCF_Timings
   &GeometryIndex 291
   &TOTAL [&Type "Double"]       1.0370018999999999e+01
   &PREP [&Type "Double"]       3.1751450000000001e+00
   &FOCK [&Type "Double"]       8.9365530000000000e+00
   &DENS [&Type "Double"]       9.0573000000000903e-02
   &ETOT [&Type "Double"]       5.2658000000000094e-02
   &POP [&Type "Double"]       8.4382900000000127e-01
   &TRAFO [&Type "Double"]       4.0767999999999915e-02
   &DIIS [&Type "Double"]       5.3529000000000160e-02
   &SOSCF [&Type "Double"]       3.1573899999999977e-01
   &XC [&Type "Double"]       1.7720219999999998e+00
   &FOCKSTART [&Type "Double"]       2.5480600000000075e-01
   &SOLV [&Type "Double"]       6.2095899999999915e-01
   &SOLV_INIT [&Type "Double"]       9.5505999999999869e-02
   &INT_BF [&Type "Double"]       8.2744000000015028e-02
   &INT_DENS [&Type "Double"]       8.7446999999987618e-02
   &INT_DENSIO [&Type "Double"]       2.8213912459999997e+03
   &INT_FUNC [&Type "Double"]       6.9460000000125532e-03
   &INT_POT [&Type "Double"]       9.0144999999981934e-02
   &INT_POTIO [&Type "Double"]       3.1070000000070763e-03
   &INT_SUM [&Type "Double"]       7.8765000000000640e-02
   &SPLITRIJ [&Type "Double"]       4.9745600000000234e-01
   &COSX [&Type "Double"]       5.0570449999999987e+00
$End
$VdW_Correction
   &GeometryIndex 291
   &vdW [&Type "Double"]      -3.5832877714390074e-02
$End
$Single_Point_Data
   &GeometryIndex 291
   &FinalEnergy [&Type "Double"]      -1.9671247188566942e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 291
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6637020572330852e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.8039535195832036e-05
1                                      4.0606293272873953e-05
2                                      2.1556223655225641e-05
3                                      3.9223332240693846e-06
4                                      3.6925664471826496e-05
5                                     -9.6229836003369900e-05
6                                      3.0711293215327970e-04
7                                      4.9454459432084774e-05
8                                     -3.4312419058622675e-04
9                                     -2.4200354560470223e-05
10                                    -9.1285537105756116e-05
11                                     6.0450261591021663e-05
12                                     8.6248048830195887e-05
13                                     4.2874336413707475e-05
14                                     6.9747708881229861e-05
15                                    -2.4518115426886539e-05
16                                     5.8796774352635681e-05
17                                    -1.7346758057973232e-05
18                                     7.9341688631323756e-06
19                                     1.4880695287674487e-05
20                                     1.7120274331067166e-06
21                                    -1.1420189482164194e-05
22                                     3.1088450606648238e-05
23                                     1.9193766100544884e-05
24                                     1.2033073130310670e-05
25                                    -2.1334711741328386e-05
26                                    -2.0273779133156932e-05
27                                    -1.2908879040464841e-05
28                                    -2.1343788549978084e-05
29                                     8.3955412629581360e-06
30                                    -1.0941624879817313e-05
31                                     3.2143641034751181e-05
32                                     2.8783363038040465e-05
33                                     2.8773213078049950e-03
34                                    -4.8231291817970642e-03
35                                    -1.0207532978757690e-02
36                                     2.4624003970285168e-04
37                                     2.0027719993805288e-05
38                                     1.6830932554769037e-04
39                                     1.0669611446348441e-04
40                                    -2.4164921716594699e-05
41                                     7.5644323673176839e-05
42                                     1.5167106800839913e-04
43                                     1.1265782388436910e-06
44                                    -1.3122770847032026e-05
45                                     1.0837534411421474e-04
46                                    -1.5795410555764224e-04
47                                    -3.7290918885380178e-04
48                                    -2.4687666132010657e-03
49                                     4.3869562496551039e-03
50                                     1.0639716456210025e-02
51                                    -1.3267595179291059e-03
52                                     4.2433132749628716e-04
53                                    -2.2969539459264440e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 292
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.588319075489    3.481076349106    3.053242300217
              C     -3.442085901566    4.928761952126    2.643445144987
              C     -1.184313344342    4.339420518959    3.880995588153
              C     -1.093941708227    2.259735051378    5.507665021433
              C     -3.243216253415    0.814756432932    5.909699024427
              C     -5.493647988902    1.422883473019    4.687842700901
              H     -7.333929766013    3.959440062841    2.101849335818
              H     -7.166986630238    0.291246740110    5.007021727874
              H     -3.507731041191    6.529015816970    1.369234086910
              H      0.647701660000    1.734853633797    6.446702108123
              H     -3.163700654512   -0.791526737688    7.172406081165
              C      1.004031099923    5.994972609147    3.454776247243
              N      2.847853982764    6.252523891264    5.319569227394
              H      2.699359427267    5.208215527688    6.910703510245
              H      3.624700763074    7.980188136937    5.564414883410
              H      0.632553563746    7.712155176798    2.413821723775
              H      1.934853422786    4.555641322520    0.118206996832
              Cu     4.058712405896    4.445462640109    1.973392929417
$End
$SCF_Energy
   &GeometryIndex 292
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670888878039984e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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              H     -7.168379918541    0.294114793373    5.012364188674
              H     -3.511837728662    6.533272123684    1.374049659257
              H      0.651712162528    1.727842408133    6.433614555916
              H     -3.160438073622   -0.795747507044    7.165943304506
              C      1.005419143488    5.992243084055    3.448678826005
              N      2.843602285687    6.256398494484    5.318974227664
              H      2.686877371361    5.216654414434    6.912410848615
              H      3.612188749989    7.987659812123    5.564737963480
              H      0.631057393618    7.708992601279    2.407759588996
              H      1.952192746401    4.542194858050    0.121250589326
              Cu     4.077321891754    4.441052519596    1.983295902403
$End
$SCF_Energy
   &GeometryIndex 295
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670889108250065e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 295
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670889108250065e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843734298046286e+01
   &eCorr [&Type "Double"]      -3.8572676069191885e+00
   &eXC [&Type "Double"]      -9.2701001904965480e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 295
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6843907000000007e-02
   &NPoints [&Type "Integer"] 1627
   &SurfaceArea [&Type "Double"]       6.1544353993699997e+02
$End
$SCF_Timings
   &GeometryIndex 295
   &TOTAL [&Type "Double"]       1.3589969000000000e+01
   &PREP [&Type "Double"]       1.5439190000000000e+00
   &FOCK [&Type "Double"]       1.1897957999999999e+01
   &DENS [&Type "Double"]       1.2751299999999688e-01
   &ETOT [&Type "Double"]       1.9502900000000212e-01
   &TRAFO [&Type "Double"]       4.6775000000000233e-02
   &DIIS [&Type "Double"]       5.6767999999999930e-02
   &SOSCF [&Type "Double"]       3.7528400000000151e-01
   &XC [&Type "Double"]       4.1752269999999978e+00
   &FOCKSTART [&Type "Double"]       3.0325999999999631e-02
   &SOLV [&Type "Double"]       8.0406699999999942e-01
   &SOLV_INIT [&Type "Double"]       1.1457500000000009e-01
   &INT_BF [&Type "Double"]       1.2539700000000042e-01
   &INT_DENS [&Type "Double"]       1.2247099999999822e-01
   &INT_DENSIO [&Type "Double"]       3.4591342700000000e+03
   &INT_FUNC [&Type "Double"]       1.0519000000008383e-02
   &INT_POT [&Type "Double"]       1.2692600000002141e-01
   &INT_POTIO [&Type "Double"]       4.4109999999899507e-03
   &INT_SUM [&Type "Double"]       9.1944000000000692e-02
   &SPLITRIJ [&Type "Double"]       5.5949099999999996e-01
   &COSX [&Type "Double"]       5.5345259999999996e+00
$End
$VdW_Correction
   &GeometryIndex 295
   &vdW [&Type "Double"]      -3.5812526174937465e-02
$End
$Single_Point_Data
   &GeometryIndex 295
   &FinalEnergy [&Type "Double"]      -1.9671247233511815e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 295
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6160394910475169e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.7281725258874994e-06
1                                      2.9317270960393839e-05
2                                     -2.9409591961654163e-06
3                                      2.6728469540213519e-05
4                                     -3.5717664102223284e-05
5                                      2.1828861439801933e-05
6                                     -2.2332289505606800e-04
7                                     -1.8956153829265636e-06
8                                      1.1130118368760379e-04
9                                      3.4660087231430409e-05
10                                     7.7151888799596388e-05
11                                    -4.1533898331161260e-05
12                                    -4.8568415068336391e-05
13                                     1.4305473161585263e-05
14                                     8.3229153302485058e-06
15                                    -9.9445271228774230e-06
16                                    -2.9674955636748541e-06
17                                     4.1775461644812654e-05
18                                    -1.7518176295450464e-06
19                                     1.4653200838597906e-05
20                                     1.9096181409883448e-06
21                                    -1.6193389400267360e-05
22                                     2.9453732800006715e-05
23                                     2.3628257859020694e-05
24                                     9.1582094917004586e-06
25                                    -2.0887276750501779e-06
26                                    -1.5325367260162772e-05
27                                    -1.4712663287345191e-05
28                                    -4.0282941563578507e-06
29                                     2.0365312593107214e-05
30                                    -1.5149103993505498e-05
31                                     2.6568996788257980e-05
32                                     3.1605763362607670e-05
33                                     3.2430483518816780e-03
34                                    -4.5396288946019494e-03
35                                    -1.0329429966679425e-02
36                                     8.4752193555859496e-05
37                                     3.7211609239419757e-05
38                                     1.2030407776460222e-04
39                                    -1.5464511255003827e-05
40                                    -4.3918060390839406e-06
41                                    -2.5055396960408185e-05
42                                     1.8643573658516947e-06
43                                    -1.2687520802786390e-05
44                                    -3.8034399314552258e-05
45                                    -9.6300057579191018e-05
46                                     6.4316161889041857e-05
47                                     1.0192793270069759e-04
48                                    -2.7172030127540839e-03
49                                     4.2297595683127975e-03
50                                     9.8922097901588124e-03
51                                    -2.4532940940821726e-04
52                                     8.0668228388541905e-05
53                                     7.7140807431777861e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 296
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.591199591929    3.485114451590    3.058983628716
              C     -3.444404492827    4.931337924455    2.645958600280
              C     -1.184640250492    4.338225882562    3.877592084583
              C     -1.092130992308    2.255930902916    5.500635372477
              C     -3.241813494075    0.812536831151    5.906010355547
              C     -5.494666209486    1.424596118983    4.690444693728
              H     -7.338506950395    3.966396261744    2.112187580752
              H     -7.168255311641    0.293948857553    5.011762259520
              H     -3.511697291729    6.533509596386    1.374248674665
              H      0.651646795039    1.727875759696    6.433994817784
              H     -3.160594728625   -0.795847939756    7.165938684869
              C      1.004830592918    5.992494715408    3.449557296081
              N      2.844156742819    6.256445354499    5.318800621611
              H      2.687618217442    5.217114434690    6.912574496963
              H      3.612724026091    7.987770558964    5.564368948945
              H      0.630487654327    7.708257148272    2.407141212909
              H      1.950794528364    4.543031327705    0.121644038588
              Cu     4.077544718068    4.440084411196    1.983145270302
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 296
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1416829567219811e-01
1                                     -1.9321040451005178e-01
2                                      1.5903860492231647e-01
3                                     -2.1447469839932687e-01
4                                     -1.4013864329166381e-01
5                                     -1.1972621841911035e-01
6                                      1.5064118935782944e-01
7                                      1.5244595554649143e-01
8                                      1.5025528490359397e-01
9                                      1.4737292845537908e-01
10                                     1.4987112875163278e-01
11                                     1.0642919360161596e-01
12                                    -3.8449642519797766e-01
13                                     2.9708545883320614e-01
14                                     3.0217332078378378e-01
15                                     1.8962369287534808e-01
16                                    -1.4012746500140461e-01
17                                     5.0140539246072180e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 296
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2183154893613324e-01
1                                     -8.1059990274523486e-02
2                                     -1.4803493463992012e-01
3                                     -8.9911452800921055e-02
4                                     -1.2232914852958565e-01
5                                     -1.1242724736279097e-01
6                                      1.5494551455293193e-01
7                                      1.5446928439249341e-01
8                                      1.5996030892545421e-01
9                                      1.5792079686289640e-01
10                                     1.5463975820075948e-01
11                                    -1.8425734387976966e-01
12                                     7.6117871546312443e-02
13                                     2.0144921055563680e-01
14                                     2.0938695417391295e-01
15                                     1.7574983704230018e-01
16                                    -2.3262294130409700e-02
17                                     4.3847442430150707e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 296
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4278693689799422e+00
1                                      1.3799411269474786e+00
2                                      9.7133047994120714e-01
3                                      1.3367107164209808e+00
4                                      9.6846496319191866e-01
5                                      1.2905605458574041e+00
6                                      1.0060982203711317e+00
7                                      1.4471887379941355e+00
8                                      9.6646857413933596e-01
9                                      1.3788574485911971e+00
10                                     9.6841825924766911e-01
11                                     9.6491001732284576e-01
12                                     1.0566507239521821e+00
13                                     9.7798359099338006e-01
14                                     1.9370294201521082e-01
15                                     5.5890743068716253e-01
16                                     8.9202969418311195e-01
17                                     8.9202015388309763e-01
18                                     2.8464444792680177e-01
19                                     7.2410116828063620e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141682956721999e+00
1                                      6.1932104045100518e+00
2                                      5.8409613950776835e+00
3                                      6.2144746983993331e+00
4                                      6.1401386432916594e+00
5                                      6.1197262184191139e+00
6                                      8.4935881064217056e-01
7                                      8.4755404445350835e-01
8                                      8.4974471509640626e-01
9                                      8.5262707154462114e-01
10                                     8.5012887124836700e-01
11                                     5.8935708063983849e+00
12                                     7.3844964251979812e+00
13                                     7.0291454116679408e-01
14                                     6.9782667921621622e-01
15                                     8.1037630712465170e-01
16                                     1.1401274650014046e+00
17                                     2.8498594607539282e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1416829567219988e-01
1                                     -1.9321040451005178e-01
2                                      1.5903860492231647e-01
3                                     -2.1447469839933309e-01
4                                     -1.4013864329165937e-01
5                                     -1.1972621841911391e-01
6                                      1.5064118935782944e-01
7                                      1.5244595554649165e-01
8                                      1.5025528490359374e-01
9                                      1.4737292845537886e-01
10                                     1.4987112875163300e-01
11                                     1.0642919360161507e-01
12                                    -3.8449642519798122e-01
13                                     2.9708545883320592e-01
14                                     3.0217332078378378e-01
15                                     1.8962369287534830e-01
16                                    -1.4012746500140461e-01
17                                     5.0140539246071825e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8728226881740282e+00
1                                      3.9537125976246204e+00
2                                      3.5815450881753499e+00
3                                      3.9330600061712815e+00
4                                      3.9153669352218312e+00
5                                      3.8873843029452342e+00
6                                      9.6390055966408317e-01
7                                      9.6263429109918941e-01
8                                      9.6724452856831422e-01
9                                      9.7429030896442170e-01
10                                     9.6557961220477850e-01
11                                     3.8441870432126670e+00
12                                     3.2535486684847879e+00
13                                     9.2453781588980677e-01
14                                     9.1826078556909285e-01
15                                     9.8061151945864178e-01
16                                     1.0084945154391487e+00
17                                     1.6768085344863621e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8728226881741259e+00
1                                      3.9537125976246648e+00
2                                      3.5815450881753739e+00
3                                      3.9330600061711314e+00
4                                      3.9153669352216092e+00
5                                      3.8873843029450557e+00
6                                      9.6390055966412902e-01
7                                      9.6263429109917464e-01
8                                      9.6724452856832288e-01
9                                      9.7429030896439972e-01
10                                     9.6557961220475019e-01
11                                     3.8441870432126253e+00
12                                     3.2535486684848589e+00
13                                     9.2453781588981609e-01
14                                     9.1826078556910273e-01
15                                     9.8061151945862302e-01
16                                     1.0084945154391183e+00
17                                     1.6768085344863692e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 296
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670888943964771e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 296
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670888943964771e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843667159080681e+01
   &eCorr [&Type "Double"]      -3.8572536714202226e+00
   &eXC [&Type "Double"]      -9.2700920830500905e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 296
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6829901999999995e-02
   &NPoints [&Type "Integer"] 1626
   &SurfaceArea [&Type "Double"]       6.1545759304399996e+02
$End
$SCF_Timings
   &GeometryIndex 296
   &TOTAL [&Type "Double"]       6.5550940000000004e+00
   &PREP [&Type "Double"]       1.6175760000000001e+00
   &FOCK [&Type "Double"]       5.3079619999999998e+00
   &DENS [&Type "Double"]       6.9448999999999650e-02
   &ETOT [&Type "Double"]       3.3344000000000040e-02
   &POP [&Type "Double"]       8.7755499999999920e-01
   &TRAFO [&Type "Double"]       5.3019000000000815e-02
   &DIIS [&Type "Double"]       5.4305999999999965e-02
   &SOSCF [&Type "Double"]       1.6524199999999967e-01
   &XC [&Type "Double"]       1.1992040000000004e+00
   &FOCKSTART [&Type "Double"]       2.1370000000000555e-02
   &SOLV [&Type "Double"]       3.9596699999999974e-01
   &SOLV_INIT [&Type "Double"]       1.1693400000000009e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       4.9323000000000228e-02
   &INT_DENS [&Type "Double"]       5.3591999999996087e-02
   &INT_DENSIO [&Type "Double"]       1.1332317160000000e+03
   &INT_FUNC [&Type "Double"]       4.6580000000027155e-03
   &INT_POT [&Type "Double"]       5.4453999999995784e-02
   &INT_POTIO [&Type "Double"]       1.7790000000017514e-03
   &INT_SUM [&Type "Double"]       5.0800000000039702e-04
   &SPLITRIJ [&Type "Double"]       2.9937000000000036e-01
   &COSX [&Type "Double"]       3.9015659999999990e+00
$End
$VdW_Correction
   &GeometryIndex 296
   &vdW [&Type "Double"]      -3.5812473989492125e-02
$End
$Single_Point_Data
   &GeometryIndex 296
   &FinalEnergy [&Type "Double"]      -1.9671247068704665e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 296
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7256635597761338e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9836299950553418e+01
1                                      1.8171129780843964e+00
2                                     -6.1050993240305829e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7561022360139273e+01
1                                     -6.5134226045149468e-01
2                                      7.0502619352041185e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2752775904141451e+00
1                                      1.1657707176329017e+00
2                                      9.4516261117353562e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 297
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.589927269683    3.484222732427    3.056786426337
              C     -3.442759243816    4.929695492049    2.643071157730
              C     -1.183265571151    4.336865529230    3.875337421024
              C     -1.091418660768    2.255614829502    5.499758615712
              C     -3.241472459616    0.812966927863    5.905821502494
              C     -5.494045476166    1.424740326338    4.689594022051
              H     -7.337018237704    3.965286177077    2.109480029855
              H     -7.167926401482    0.294678945154    5.011453207268
              H     -3.509547598549    6.531062266110    1.370320483750
              H      0.652129161358    1.727780523328    6.433672640911
              H     -3.160762963163   -0.794613551720    7.166809393766
              C      1.006613869315    5.990390256917    3.446516858463
              N      2.847296813864    6.255552744378    5.317825047606
              H      2.691343238212    5.217505290781    6.912493349269
              H      3.616576377004    7.986723574990    5.562252496294
              H      0.632940658062    7.705632554113    2.403004152782
              H      1.929283607900    4.556477837438    0.147841190724
              Cu     4.073854117942    4.438240142037    1.982950642287
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 297
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1421422744099274e-01
1                                     -1.9379708935581874e-01
2                                      1.6012001704157264e-01
3                                     -2.1485232413001576e-01
4                                     -1.4009435955573579e-01
5                                     -1.2029070712691414e-01
6                                      1.5049307482719843e-01
7                                      1.5224174623132325e-01
8                                      1.5005034346999335e-01
9                                      1.4720390460009902e-01
10                                     1.4971946639579758e-01
11                                     1.0159496336325180e-01
12                                    -3.8646178808555742e-01
13                                     2.9687689392640160e-01
14                                     3.0185638819346350e-01
15                                     1.9009586531678657e-01
16                                    -1.3673049895138956e-01
17                                     5.0618833128082841e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 297
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2205573063726671e-01
1                                     -8.1521717288564055e-02
2                                     -1.4834772895011561e-01
3                                     -9.0350548188212088e-02
4                                     -1.2257353008681982e-01
5                                     -1.1297124172370854e-01
6                                      1.5487275107307130e-01
7                                      1.5437059146327659e-01
8                                      1.5987075850956545e-01
9                                      1.5785768478720141e-01
10                                     1.5456800102120805e-01
11                                    -1.8646834516796940e-01
12                                     7.4216588864352673e-02
13                                     2.0115837068051257e-01
14                                     2.0904063900839320e-01
15                                     1.7557631391069295e-01
16                                    -1.8021952327098134e-02
17                                     4.4077909505180912e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 297
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4279767300899351e+00
1                                      1.3799950830162895e+00
2                                      9.7136556707770449e-01
3                                      1.3373315033949218e+00
4                                      9.6852447345288839e-01
5                                      1.2912883259985155e+00
6                                      1.0034941923834990e+00
7                                      1.4467176798621948e+00
8                                      9.6659807444474066e-01
9                                      1.3793055450388541e+00
10                                     9.6848085390005223e-01
11                                     9.6498645644155467e-01
12                                     1.0542182201126371e+00
13                                     9.7864029345463177e-01
14                                     2.0105078961795969e-01
15                                     5.6075840313662784e-01
16                                     8.9227463172818000e-01
17                                     8.9227852470807323e-01
18                                     2.8344404254961342e-01
19                                     7.1854973621073892e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1142142274409910e+00
1                                      6.1937970893558232e+00
2                                      5.8398799829584309e+00
3                                      6.2148523241300140e+00
4                                      6.1400943595557411e+00
5                                      6.1202907071269106e+00
6                                      8.4950692517280202e-01
7                                      8.4775825376867631e-01
8                                      8.4994965653000687e-01
9                                      8.5279609539990120e-01
10                                     8.5028053360420264e-01
11                                     5.8984050366367491e+00
12                                     7.3864617880855574e+00
13                                     7.0312310607359763e-01
14                                     6.9814361180653672e-01
15                                     8.0990413468321343e-01
16                                     1.1367304989513896e+00
17                                     2.8493811668719175e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
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5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1421422744099097e-01
1                                     -1.9379708935582318e-01
2                                      1.6012001704156908e-01
3                                     -2.1485232413001398e-01
4                                     -1.4009435955574112e-01
5                                     -1.2029070712691059e-01
6                                      1.5049307482719798e-01
7                                      1.5224174623132369e-01
8                                      1.5005034346999313e-01
9                                      1.4720390460009880e-01
10                                     1.4971946639579736e-01
11                                     1.0159496336325091e-01
12                                    -3.8646178808555742e-01
13                                     2.9687689392640237e-01
14                                     3.0185638819346328e-01
15                                     1.9009586531678657e-01
16                                    -1.3673049895138956e-01
17                                     5.0618833128082485e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8728807070888731e+00
1                                      3.9544199317422812e+00
2                                      3.5777147247865688e+00
3                                      3.9330684856883948e+00
4                                      3.9152147733073361e+00
5                                      3.8874789647196106e+00
6                                      9.6392028351068060e-01
7                                      9.6268461374057535e-01
8                                      9.6725113161901533e-01
9                                      9.7437827376181874e-01
10                                     9.6560291826520084e-01
11                                     3.8487309948102943e+00
12                                     3.2500491130222162e+00
13                                     9.2466246529551765e-01
14                                     9.1840865449079379e-01
15                                     9.8055503482460216e-01
16                                     1.0092135445553907e+00
17                                     1.6702000846019800e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8728807070888340e+00
1                                      3.9544199317421675e+00
2                                      3.5777147247865173e+00
3                                      3.9330684856882314e+00
4                                      3.9152147733072207e+00
5                                      3.8874789647196843e+00
6                                      9.6392028351065862e-01
7                                      9.6268461374062464e-01
8                                      9.6725113161901222e-01
9                                      9.7437827376176422e-01
10                                     9.6560291826519951e-01
11                                     3.8487309948101860e+00
12                                     3.2500491130221594e+00
13                                     9.2466246529551444e-01
14                                     9.1840865449079701e-01
15                                     9.8055503482460238e-01
16                                     1.0092135445553876e+00
17                                     1.6702000846020439e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 297
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670884744846385e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 297
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670884744846385e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844974253662855e+01
   &eCorr [&Type "Double"]      -3.8574354331900347e+00
   &eXC [&Type "Double"]      -9.2702409686852889e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 297
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6809342000000007e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1505007999500003e+02
$End
$SCF_Timings
   &GeometryIndex 297
   &TOTAL [&Type "Double"]       9.1685470000000002e+00
   &PREP [&Type "Double"]       1.5003230000000001e+00
   &FOCK [&Type "Double"]       7.7133039999999990e+00
   &DENS [&Type "Double"]       9.2703000000000202e-02
   &ETOT [&Type "Double"]       5.3278000000001935e-02
   &POP [&Type "Double"]       1.7504120000000007e+00
   &TRAFO [&Type "Double"]       4.1755000000000209e-02
   &DIIS [&Type "Double"]       4.9064999999999692e-02
   &SOSCF [&Type "Double"]       3.2712099999999955e-01
   &XC [&Type "Double"]       1.4522989999999987e+00
   &FOCKSTART [&Type "Double"]       2.5872000000000561e-02
   &SOLV [&Type "Double"]       7.1814900000000037e-01
   &SOLV_INIT [&Type "Double"]       1.1345399999999994e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.6419000000001347e-02
   &INT_DENS [&Type "Double"]       7.7914000000006034e-02
   &INT_DENSIO [&Type "Double"]       2.1510812999999994e+03
   &INT_FUNC [&Type "Double"]       7.0179999999884224e-03
   &INT_POT [&Type "Double"]       7.9075999999997038e-02
   &INT_POTIO [&Type "Double"]       3.5589999999929844e-03
   &INT_SUM [&Type "Double"]       1.3670000000010063e-03
   &SPLITRIJ [&Type "Double"]       5.0903999999999994e-01
   &COSX [&Type "Double"]       4.9862230000000007e+00
$End
$VdW_Correction
   &GeometryIndex 297
   &vdW [&Type "Double"]      -3.5832365547690259e-02
$End
$Single_Point_Data
   &GeometryIndex 297
   &FinalEnergy [&Type "Double"]      -1.9671243068501863e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 297
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.5944706639409199e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5926695902584644e-05
1                                      4.2809045990775536e-05
2                                      2.1212267172717326e-05
3                                      6.7754092463598791e-06
4                                      3.7942228872972478e-05
5                                     -8.9406674198167798e-05
6                                      3.0803331576228105e-04
7                                      4.0634126316110509e-05
8                                     -3.4568845364803415e-04
9                                     -2.1710458661592573e-05
10                                    -8.8609894411580245e-05
11                                     5.9030397871601939e-05
12                                     8.5568250049848507e-05
13                                     4.3803142975413600e-05
14                                     6.8699198154911507e-05
15                                    -2.3745483292899119e-05
16                                     5.6795781625621649e-05
17                                    -1.6127619721438124e-05
18                                     8.0225460520245593e-06
19                                     1.3651470690774465e-05
20                                     1.4292592424717306e-06
21                                    -1.1638789067333540e-05
22                                     2.9748250214429702e-05
23                                     1.8038520701196162e-05
24                                     1.1375815285494977e-05
25                                    -2.1078540321098523e-05
26                                    -2.2267957859355440e-05
27                                    -1.1767779894007391e-05
28                                    -2.1130016419249054e-05
29                                     8.0577717885803183e-06
30                                    -1.0484885671819216e-05
31                                     3.2042919300743198e-05
32                                     2.7222384372263975e-05
33                                     2.8091693558052978e-03
34                                    -4.6732720580006607e-03
35                                    -9.7375135736708380e-03
36                                     2.2080259617283720e-04
37                                     3.0862628884152535e-05
38                                     1.7856077981602000e-04
39                                     1.0730743875956105e-04
40                                    -2.4892871301755671e-05
41                                     7.5351496799655753e-05
42                                     1.5328486535263379e-04
43                                    -3.1929802208415133e-07
44                                    -1.5735625955985840e-05
45                                     1.1589076934867638e-04
46                                    -1.6387242540398333e-04
47                                    -3.7802929018726695e-04
48                                    -2.3575995551549413e-03
49                                     4.2294634004495998e-03
50                                     1.0179281589977149e-02
51                                    -1.3633562645462122e-03
52                                     4.3542212750448541e-04
53                                    -3.2114631334367785e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 298
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.590584111546    3.484647626944    3.058073530537
              C     -3.443546437126    4.930245694072    2.643848048708
              C     -1.183302499296    4.336862848388    3.874397361679
              C     -1.091151058218    2.255688736942    5.498713105237
              C     -3.241143312594    0.812874224380    5.905422108983
              C     -5.494183220931    1.424827217047    4.690395920440
              H     -7.338165896999    3.966204315291    2.111882636426
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0                                     -1.9670884761082332e+03
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0                                     -1.9670884877493347e+03
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47                                     1.1811731590677601e-04
48                                    -2.4199996162648113e-03
49                                     4.0851748922095419e-03
50                                     9.7042615341357621e-03
51                                    -7.0266796506824746e-04
52                                     2.3777707600627397e-04
53                                     3.3391866525668730e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 301
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.593806017973    3.488922332565    3.064381202422
              C     -3.446101570284    4.932664514873    2.646275450156
              C     -1.183743516662    4.335558097010    3.870551823676
              C     -1.089313473402    2.251763694448    5.491016582157
              C     -3.239709345304    0.810539597927    5.901428924546
              C     -5.495399206775    1.426652354707    4.693432175879
              H     -7.343294781159    3.973728195637    2.123364897642
              H     -7.169516038363    0.297875750518    5.018567779875
              H     -3.515324228655    6.536508651041    1.376744170467
              H      0.656747271051    1.720549973679    6.418349917169
              H     -3.156624420802   -0.799282088268    7.159433905129
              C      1.009167087989    5.986741166936    3.437374014568
              N      2.841260441915    6.258934883834    5.316160396334
              H      2.673594284022    5.225908521530    6.912829028775
              H      3.599194183623    7.994654450063    5.563015768763
              H      0.632467407216    7.703221544002    2.396837712291
              H      1.953646029944    4.540589130063    0.150234169482
              Cu     4.098649855178    4.433291827448    1.994990718994
$End
$SCF_Energy
   &GeometryIndex 301
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670885018766382e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 301
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670885018766382e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844267050595278e+01
   &eCorr [&Type "Double"]      -3.8572933402119984e+00
   &eXC [&Type "Double"]      -9.2701560390807273e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 301
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6749562999999997e-02
   &NPoints [&Type "Integer"] 1624
   &SurfaceArea [&Type "Double"]       6.1522585828599995e+02
$End
$SCF_Timings
   &GeometryIndex 301
   &TOTAL [&Type "Double"]       9.2941690000000001e+00
   &PREP [&Type "Double"]       1.5323490000000000e+00
   &FOCK [&Type "Double"]       7.7561929999999979e+00
   &DENS [&Type "Double"]       1.0130700000000026e-01
   &ETOT [&Type "Double"]       5.9377000000001345e-02
   &TRAFO [&Type "Double"]       4.1229000000001292e-02
   &DIIS [&Type "Double"]       5.5070999999999870e-02
   &SOSCF [&Type "Double"]       3.4594800000000125e-01
   &XC [&Type "Double"]       1.8393559999999978e+00
   &FOCKSTART [&Type "Double"]       2.8141000000001970e-02
   &SOLV [&Type "Double"]       6.9050000000000145e-01
   &SOLV_INIT [&Type "Double"]       1.0228799999999993e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.8563000000009051e-02
   &INT_DENS [&Type "Double"]       9.0524999999987976e-02
   &INT_DENSIO [&Type "Double"]       2.4390987630000000e+03
   &INT_FUNC [&Type "Double"]       8.1149999999934330e-03
   &INT_POT [&Type "Double"]       8.5176999999989178e-02
   &INT_POTIO [&Type "Double"]       3.8669999999974003e-03
   &INT_SUM [&Type "Double"]       8.5400000000213083e-04
   &SPLITRIJ [&Type "Double"]       5.7425799999999882e-01
   &COSX [&Type "Double"]       5.0641450000000026e+00
$End
$VdW_Correction
   &GeometryIndex 301
   &vdW [&Type "Double"]      -3.5810480085527292e-02
$End
$Single_Point_Data
   &GeometryIndex 301
   &FinalEnergy [&Type "Double"]      -1.9671243123567237e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 301
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.5398146489638546e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      8.0949035221774797e-06
1                                      3.2017335113808951e-05
2                                      8.9567978411258348e-07
3                                      3.1480238629655929e-05
4                                     -4.6076465729547061e-05
5                                      1.7196296387260264e-05
6                                     -2.5898908985183598e-04
7                                      3.7721949883027161e-07
8                                      1.2491169955482868e-04
9                                      3.5379904371253003e-05
10                                     8.5624925806338133e-05
11                                    -4.8911414088496463e-05
12                                    -4.8709069942403971e-05
13                                     1.1568914352791881e-05
14                                     3.4528872827746309e-06
15                                    -8.0165209713296197e-06
16                                    -3.4131027707904834e-06
17                                     4.4784952815156191e-05
18                                    -4.2828229099398270e-06
19                                     1.5246058074415586e-05
20                                     1.8013613567853743e-06
21                                    -1.4144804829823235e-05
22                                     2.7919299621596659e-05
23                                     2.2442564202346179e-05
24                                     8.5482700125665456e-06
25                                    -2.7924675355935427e-06
26                                    -1.1633524053248051e-05
27                                    -1.7224684422142736e-05
28                                    -5.5975385286052078e-06
29                                     2.0038690868253177e-05
30                                    -1.3536021605806442e-05
31                                     2.7135738524548689e-05
32                                     3.0824300771125170e-05
33                                     3.1315322775095967e-03
34                                    -4.3738548537505363e-03
35                                    -9.8453013145437147e-03
36                                     9.4697948399590772e-05
37                                     4.8311683889432327e-05
38                                     1.3990935144478234e-04
39                                    -1.9724019115387133e-05
40                                    -8.7544570202439465e-06
41                                    -1.9640973668791557e-05
42                                     2.0978089204238127e-06
43                                    -3.8360963039660312e-06
44                                    -3.7993226645882780e-05
45                                    -1.1675703079598643e-04
46                                     8.1054976765518186e-05
47                                     1.0901718951480190e-04
48                                    -2.6055042499244867e-03
49                                     4.0472991287556753e-03
50                                     9.3723874136956032e-03
51                                    -2.0494351372015080e-04
52                                     6.7769622820273133e-05
53                                     7.5817947461173370e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 302
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.593476415886    3.488569191769    3.063709857190
              C     -3.445957396926    4.932856028876    2.646428442519
              C     -1.183777855123    4.335840250346    3.871195027472
              C     -1.089532585018    2.252112760726    5.491950070727
              C     -3.239859051540    0.810751075792    5.901866030121
              C     -5.495217107902    1.426431602090    4.692897075404
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              H      0.656402323843    1.721205171533    6.419700256287
              H     -3.157001767653   -0.798992409103    7.159982692281
              C      1.008525845669    5.987203688512    3.438579844315
              N      2.842182983127    6.258571189804    5.315923293266
              H      2.675158525626    5.225587694788    6.912707961907
              H      3.600529669149    7.994128445264    5.562692542469
              H      0.631979866402    7.702890629632    2.396885566788
              H      1.951079528798    4.542251997990    0.150359692201
              Cu     4.097791687395    4.432630138430    1.994010320422
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 302
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1408871037683976e-01
1                                     -1.9379863746300252e-01
2                                      1.5279973109156586e-01
3                                     -2.1429460956866642e-01
4                                     -1.4021081837467708e-01
5                                     -1.2022479474861480e-01
6                                      1.5051215813403340e-01
7                                      1.5226962230039065e-01
8                                      1.5007577848127629e-01
9                                      1.4766515242889899e-01
10                                     1.4972419001643633e-01
11                                     1.1353322158789858e-01
12                                    -3.8934223864551498e-01
13                                     2.9662326252100346e-01
14                                     3.0155991580970931e-01
15                                     1.9035104670108738e-01
16                                    -1.3617527385253059e-01
17                                     5.0302100395775184e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 302
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2201306912143650e-01
1                                     -8.1655355501837334e-02
2                                     -1.4848331183283126e-01
3                                     -9.0428277962343984e-02
4                                     -1.2251799197813007e-01
5                                     -1.1293796830391578e-01
6                                      1.5487871920390062e-01
7                                      1.5439216673921152e-01
8                                      1.5984796729868833e-01
9                                      1.5795179478490462e-01
10                                     1.5457335687601537e-01
11                                    -1.8458432235177025e-01
12                                     7.3567705716620857e-02
13                                     2.0108113152989882e-01
14                                     2.0890863923336145e-01
15                                     1.7530983290657653e-01
16                                    -1.7288466059367735e-02
17                                     4.3939744882264620e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 302
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4273822797225235e+00
1                                      1.3803181756563192e+00
2                                      9.7136309025545031e-01
3                                      1.3378851006978725e+00
4                                      9.6846015871644586e-01
5                                      1.2912276872018407e+00
6                                      1.0072738511201997e+00
7                                      1.4470173595839320e+00
8                                      9.6645389564313133e-01
9                                      1.3790609095581621e+00
10                                     9.6849363072192496e-01
11                                     9.6501326383020936e-01
12                                     1.0517499350501707e+00
13                                     9.7847633766398823e-01
14                                     1.9773539295807796e-01
15                                     5.5168846956334816e-01
16                                     8.9247308965329175e-01
17                                     8.9243830334425134e-01
18                                     2.8497736381501371e-01
19                                     7.1709728285029717e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1140887103768469e+00
1                                      6.1937986374629954e+00
2                                      5.8472002689084341e+00
3                                      6.2142946095686682e+00
4                                      6.1402108183746789e+00
5                                      6.1202247947486192e+00
6                                      8.4948784186596649e-01
7                                      8.4773037769960879e-01
8                                      8.4992422151872371e-01
9                                      8.5233484757110078e-01
10                                     8.5027580998356345e-01
11                                     5.8864667784120979e+00
12                                     7.3893422386455159e+00
13                                     7.0337673747899632e-01
14                                     6.9844008419029069e-01
15                                     8.0964895329891307e-01
16                                     1.1361752738525308e+00
17                                     2.8496978996042234e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
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9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1408871037684687e-01
1                                     -1.9379863746299542e-01
2                                      1.5279973109156586e-01
3                                     -2.1429460956866819e-01
4                                     -1.4021081837467886e-01
5                                     -1.2022479474861925e-01
6                                      1.5051215813403351e-01
7                                      1.5226962230039121e-01
8                                      1.5007577848127629e-01
9                                      1.4766515242889922e-01
10                                     1.4972419001643655e-01
11                                     1.1353322158790213e-01
12                                    -3.8934223864551587e-01
13                                     2.9662326252100368e-01
14                                     3.0155991580970931e-01
15                                     1.9035104670108693e-01
16                                    -1.3617527385253081e-01
17                                     5.0302100395776606e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8725593378739589e+00
1                                      3.9535348893539233e+00
2                                      3.5917146013905512e+00
3                                      3.9317006853120722e+00
4                                      3.9153120291367234e+00
5                                      3.8875101954663478e+00
6                                      9.6391577052254784e-01
7                                      9.6268206762662434e-01
8                                      9.6726855799075462e-01
9                                      9.7429926296468250e-01
10                                     9.6561661302108726e-01
11                                     3.8359527475282125e+00
12                                     3.2502435933351332e+00
13                                     9.2486308749381108e-01
14                                     9.1866804290980708e-01
15                                     9.7938622301073708e-01
16                                     1.0090364217979981e+00
17                                     1.6644516327875465e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8725593378738070e+00
1                                      3.9535348893539322e+00
2                                      3.5917146013904055e+00
3                                      3.9317006853119718e+00
4                                      3.9153120291366319e+00
5                                      3.8875101954661488e+00
6                                      9.6391577052250232e-01
7                                      9.6268206762658171e-01
8                                      9.6726855799076539e-01
9                                      9.7429926296474101e-01
10                                     9.6561661302107815e-01
11                                     3.8359527475282604e+00
12                                     3.2502435933352700e+00
13                                     9.2486308749383084e-01
14                                     9.1866804290980575e-01
15                                     9.7938622301076295e-01
16                                     1.0090364217980015e+00
17                                     1.6644516327876602e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 302
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670885027890497e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 302
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670885027890497e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844274352521040e+01
   &eCorr [&Type "Double"]      -3.8572874413862621e+00
   &eXC [&Type "Double"]      -9.2701561793907302e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 302
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6737326999999998e-02
   &NPoints [&Type "Integer"] 1625
   &SurfaceArea [&Type "Double"]       6.1523246136199998e+02
$End
$SCF_Timings
   &GeometryIndex 302
   &TOTAL [&Type "Double"]       1.2294735999999999e+01
   &PREP [&Type "Double"]       8.4479670000000002e+00
   &FOCK [&Type "Double"]       8.9035589999999996e+00
   &DENS [&Type "Double"]       9.5964000000002159e-02
   &ETOT [&Type "Double"]       5.2737999999999730e-02
   &POP [&Type "Double"]       8.6556099999999958e-01
   &TRAFO [&Type "Double"]       3.9146999999999821e-02
   &DIIS [&Type "Double"]       5.0819000000000614e-02
   &SOSCF [&Type "Double"]       3.1464099999999995e-01
   &XC [&Type "Double"]       4.5736300000000014e+00
   &FOCKSTART [&Type "Double"]       5.5758000000004415e-02
   &SOLV [&Type "Double"]       6.0972500000000096e-01
   &SOLV_INIT [&Type "Double"]       8.4095999999999993e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       7.7650999999997694e-02
   &INT_DENS [&Type "Double"]       7.9877000000010412e-02
   &INT_DENSIO [&Type "Double"]       4.8363045179999999e+03
   &INT_FUNC [&Type "Double"]       6.9880000000157594e-03
   &INT_POT [&Type "Double"]       6.5179000000020082e-02
   &INT_POTIO [&Type "Double"]       3.7279999999739744e-03
   &INT_SUM [&Type "Double"]       9.1377000000003150e-02
   &SPLITRIJ [&Type "Double"]       4.9832199999999638e-01
   &COSX [&Type "Double"]       4.4018660000000018e+00
$End
$VdW_Correction
   &GeometryIndex 302
   &vdW [&Type "Double"]      -3.5811228670468459e-02
$End
$Single_Point_Data
   &GeometryIndex 302
   &FinalEnergy [&Type "Double"]      -1.9671243140177203e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 302
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7221221630868677e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9926208982761562e+01
1                                      1.7836160844700122e+00
2                                     -6.1104737717755464e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7641108248100238e+01
1                                     -6.1985687214151053e-01
2                                      7.0236704641368100e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2851007346613237e+00
1                                      1.1637592123285017e+00
2                                      9.1319669236126355e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 303
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.592226775636    3.487687130458    3.061541752792
              C     -3.444338599162    4.931223567558    2.643562953355
              C     -1.182419911596    4.334478532196    3.868943811310
              C     -1.088823230701    2.251783610469    5.491064469076
              C     -3.239517300317    0.811167999814    5.901675467866
              C     -5.494605483632    1.426573958219    4.692063727216
              H     -7.341228049486    3.971793240324    2.119284336747
              H     -7.168935867061    0.298118294984    5.017211884730
              H     -3.512876322166    6.534081462045    1.372756173511
              H      0.656889389706    1.721087683399    6.419354103949
              H     -3.157158750285   -0.797780294445    7.160842411544
              C      1.010288612086    5.985097124782    3.435536894410
              N      2.845305165985    6.257674672013    5.314925287383
              H      2.678871059793    5.225965960633    6.912596383349
              H      3.604372528179    7.993077452333    5.560566268230
              H      0.634401646634    7.700270475935    2.392758509361
              H      1.929781574101    4.555737694942    0.176565820156
              Cu     4.094114275118    4.430784032355    1.993738383336
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 303
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1421339774420858e-01
1                                     -1.9439419375886313e-01
2                                      1.5371481860775749e-01
3                                     -2.1461238949892891e-01
4                                     -1.4021880102105655e-01
5                                     -1.2072493922646466e-01
6                                      1.5035406592220280e-01
7                                      1.5208077723451363e-01
8                                      1.4986733176619882e-01
9                                      1.4749735614154036e-01
10                                     1.4957473144859945e-01
11                                     1.0881755827688977e-01
12                                    -3.9132352403550819e-01
13                                     2.9640554361294502e-01
14                                     3.0123238900082638e-01
15                                     1.9080537558325483e-01
16                                    -1.3267258126727177e-01
17                                     5.0780987895671004e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 303
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2224502808996984e-01
1                                     -8.2131257368980748e-02
2                                     -1.4880631193569638e-01
3                                     -9.0863565193928686e-02
4                                     -1.2277143486921815e-01
5                                     -1.1348704548562960e-01
6                                      1.5480517074857758e-01
7                                      1.5429237050809086e-01
8                                      1.5975683247085481e-01
9                                      1.5788687426915049e-01
10                                     1.5450107508596900e-01
11                                    -1.8682389641139174e-01
12                                     7.1665506252013067e-02
13                                     2.0078310900248386e-01
14                                     2.0855429707181072e-01
15                                     1.7512824991863252e-01
16                                    -1.1927703044823046e-02
17                                     4.4168275707114901e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 303
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4275114789314243e+00
1                                      1.3804073868211271e+00
2                                      9.7141738319463222e-01
3                                      1.3385467095150336e+00
4                                      9.6851091712863857e-01
5                                      1.2919873180698058e+00
6                                      1.0047212543167026e+00
7                                      1.4465946436811157e+00
8                                      9.6658697622029832e-01
9                                      1.3795496686293942e+00
10                                     9.6854316466702439e-01
11                                     9.6504268130129112e-01
12                                     1.0492847152331946e+00
13                                     9.7912604031260186e-01
14                                     2.0531358544822079e-01
15                                     5.5341479264605686e-01
16                                     8.9272256115453907e-01
17                                     8.9269897132473475e-01
18                                     2.8379635981068257e-01
19                                     7.1131505740262746e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1142133977442121e+00
1                                      6.1943941937588614e+00
2                                      5.8462851813922470e+00
3                                      6.2146123894989245e+00
4                                      6.1402188010210539e+00
5                                      6.1207249392264620e+00
6                                      8.4964593407779698e-01
7                                      8.4791922276548626e-01
8                                      8.5013266823380185e-01
9                                      8.5250264385845931e-01
10                                     8.5042526855140044e-01
11                                     5.8911824417231129e+00
12                                     7.3913235240355064e+00
13                                     7.0359445638705487e-01
14                                     6.9876761099917362e-01
15                                     8.0919462441674483e-01
16                                     1.1326725812672718e+00
17                                     2.8492190121043308e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1421339774421213e-01
1                                     -1.9439419375886136e-01
2                                      1.5371481860775305e-01
3                                     -2.1461238949892447e-01
4                                     -1.4021880102105388e-01
5                                     -1.2072493922646199e-01
6                                      1.5035406592220302e-01
7                                      1.5208077723451374e-01
8                                      1.4986733176619815e-01
9                                      1.4749735614154069e-01
10                                     1.4957473144859956e-01
11                                     1.0881755827688711e-01
12                                    -3.9132352403550641e-01
13                                     2.9640554361294513e-01
14                                     3.0123238900082638e-01
15                                     1.9080537558325517e-01
16                                    -1.3267258126727177e-01
17                                     5.0780987895669227e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8727426613501965e+00
1                                      3.9542494701579880e+00
2                                      3.5881807718978562e+00
3                                      3.9316992056184770e+00
4                                      3.9152769407036914e+00
5                                      3.8875846192067414e+00
6                                      9.6394301009030103e-01
7                                      9.6272841456287672e-01
8                                      9.6728321947980456e-01
9                                      9.7437557546730691e-01
10                                     9.6564158495718999e-01
11                                     3.8406444490932525e+00
12                                     3.2466774844744890e+00
13                                     9.2499285629599570e-01
14                                     9.1881886193801732e-01
15                                     9.7931159816933411e-01
16                                     1.0097562580088637e+00
17                                     1.6575024169297023e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8727426613504079e+00
1                                      3.9542494701581257e+00
2                                      3.5881807718980889e+00
3                                      3.9316992056188713e+00
4                                      3.9152769407040608e+00
5                                      3.8875846192068817e+00
6                                      9.6394301009035022e-01
7                                      9.6272841456287994e-01
8                                      9.6728321947984008e-01
9                                      9.7437557546734688e-01
10                                     9.6564158495724173e-01
11                                     3.8406444490932881e+00
12                                     3.2466774844745565e+00
13                                     9.2499285629600037e-01
14                                     9.1881886193802820e-01
15                                     9.7931159816930990e-01
16                                     1.0097562580088415e+00
17                                     1.6575024169297237e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
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15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 303
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670880858730711e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 303
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670880858730711e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845596158725726e+01
   &eCorr [&Type "Double"]      -3.8574702794360678e+00
   &eXC [&Type "Double"]      -9.2703066438161798e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 303
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6719647000000006e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1480691070399996e+02
$End
$SCF_Timings
   &GeometryIndex 303
   &TOTAL [&Type "Double"]       9.4416940000000000e+00
   &PREP [&Type "Double"]       1.5890659999999999e+00
   &FOCK [&Type "Double"]       7.8674650000000028e+00
   &DENS [&Type "Double"]       8.5029000000000465e-02
   &ETOT [&Type "Double"]       1.8525799999999881e-01
   &POP [&Type "Double"]       8.8638399999999962e-01
   &TRAFO [&Type "Double"]       4.3117000000000516e-02
   &DIIS [&Type "Double"]       5.2551000000000236e-02
   &SOSCF [&Type "Double"]       3.1584200000000040e-01
   &XC [&Type "Double"]       1.5110840000000003e+00
   &FOCKSTART [&Type "Double"]       3.8823000000001606e-02
   &SOLV [&Type "Double"]       6.5263900000000286e-01
   &SOLV_INIT [&Type "Double"]       1.0383900000000001e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.9213000000001088e-02
   &INT_DENS [&Type "Double"]       7.7407999999997923e-02
   &INT_DENSIO [&Type "Double"]       2.1529574789999997e+03
   &INT_FUNC [&Type "Double"]       7.2360000000011304e-03
   &INT_POT [&Type "Double"]       7.8359999999997321e-02
   &INT_POTIO [&Type "Double"]       5.1039999999984431e-03
   &INT_SUM [&Type "Double"]       1.6930000000021650e-03
   &SPLITRIJ [&Type "Double"]       4.9400500000000114e-01
   &COSX [&Type "Double"]       5.4327110000000003e+00
$End
$VdW_Correction
   &GeometryIndex 303
   &vdW [&Type "Double"]      -3.5830898166284965e-02
$End
$Single_Point_Data
   &GeometryIndex 303
   &FinalEnergy [&Type "Double"]      -1.9671239167712374e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 303
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.5134301315721448e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.4000008752345895e-05
1                                      4.3038616063172607e-05
2                                      2.1940429102007301e-05
3                                      4.6547927812177212e-06
4                                      3.7966192366831674e-05
5                                     -8.6447614766565611e-05
6                                      3.0807535762316670e-04
7                                      3.3020890894224948e-05
8                                     -3.4769652735954301e-04
9                                     -2.1734598556379515e-05
10                                    -8.6719225404210726e-05
11                                     5.5849827516117167e-05
12                                     8.4064849999534151e-05
13                                     4.4187150046490480e-05
14                                     6.9883222610774264e-05
15                                    -2.2588179515755703e-05
16                                     5.5586781930672737e-05
17                                    -1.7070735120146929e-05
18                                     7.9195247967635577e-06
19                                     1.2777801421228605e-05
20                                     1.3173422257737894e-06
21                                    -1.0022685128096502e-05
22                                     2.8341240891678138e-05
23                                     1.6917072121401862e-05
24                                     1.1695696553545301e-05
25                                    -2.2304142445163936e-05
26                                    -2.2685762521683508e-05
27                                    -1.2668304626673490e-05
28                                    -2.1729850061432440e-05
29                                     7.2267402356951567e-06
30                                    -9.2802815881222053e-06
31                                     3.0501010738009790e-05
32                                     2.6414280689972697e-05
33                                     2.7289586984128185e-03
34                                    -4.4866854533805959e-03
35                                    -9.1928896566451247e-03
36                                     1.9400106011960305e-04
37                                     4.1497432186916666e-05
38                                     1.8654316948582076e-04
39                                     1.0799426155640377e-04
40                                    -2.5624920423374098e-05
41                                     7.5064011543605656e-05
42                                     1.5493583953831526e-04
43                                     1.0439859492594066e-06
44                                    -1.8392340138883689e-05
45                                     1.2081122832649948e-04
46                                    -1.6847791799634191e-04
47                                    -3.8166700176863095e-04
48                                    -2.2268580152935953e-03
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50                                     9.6428940730658580e-03
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                                                         0

0                                     -1.9670880871998966e+03
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0                                                        1
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0                                     -1.9670881004881883e+03
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                                                         0

0                                                        1
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19                                     1.1539219675748450e-05
20                                     2.5883072218854468e-06
21                                    -1.4422488012536027e-05
22                                     2.7811664429948379e-05
23                                     2.4275143644098651e-05
24                                     1.1971956326557032e-05
25                                     2.4843994189598464e-07
26                                    -1.1464141830880330e-05
27                                    -6.6969930216323215e-06
28                                     1.3746677436371349e-05
29                                     2.0102227016043583e-05
30                                    -2.2042167599438966e-05
31                                     2.3612435297568285e-05
32                                     2.9332510365604212e-05
33                                     3.3250057560580320e-03
34                                    -4.2079031313180743e-03
35                                    -9.4229026552056505e-03
36                                    -1.5698549652419161e-04
37                                     2.5948460173936421e-06
38                                     1.9930015815838203e-05
39                                    -3.6408417506898880e-06
40                                    -3.6803273894701807e-06
41                                    -4.7304267784537457e-05
42                                     1.1755861145985641e-05
43                                    -2.7763042656549366e-05
44                                    -7.6388799868880238e-05
45                                     3.1452678295220782e-05
46                                     7.0288891253600654e-05
47                                     1.2000335648872554e-04
48                                    -2.2733891846777416e-03
49                                     3.8726048855232012e-03
50                                     9.1456939278371056e-03
51                                    -7.0679529177345639e-04
52                                     2.3931264706995761e-04
53                                    -5.6673872984879838e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 307
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.595444681056    3.491124477049    3.067452556442
              C     -3.447354228911    4.933752093060    2.646354146854
              C     -1.183142610842    4.333938221609    3.865455916620
              C     -1.087478940022    2.249443801961    5.484685862362
              C     -3.238333427203    0.809693770761    5.898691086178
              C     -5.495752695043    1.427920167769    4.695127479046
              H     -7.346232669023    3.977781642706    2.129791322448
              H     -7.170093718260    0.300164851972    5.022637982404
              H     -3.517946453307    6.538430226840    1.377925041680
              H      0.660163167427    1.716432530431    6.408053163341
              H     -3.154032495285   -0.800825134867    7.155756985021
              C      1.012538984341    5.982162999163    3.427565749419
              N      2.841143801709    6.259151912023    5.312623848877
              H      2.664395695816    5.230936290587    6.911338663256
              H      3.589635959387    7.998551720499    5.561558954348
              H      0.633374896569    7.699582640467    2.389674938799
              H      1.950067782885    4.543531057399    0.177826490237
              Cu     4.116385592380    4.427049328585    2.002468450991
$End
$SCF_Energy
   &GeometryIndex 307
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670881135114482e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 307
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670881135114482e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844945831992277e+01
   &eCorr [&Type "Double"]      -3.8573355115600725e+00
   &eXC [&Type "Double"]      -9.2702281343552343e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 307
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6654375000000001e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1498433298400005e+02
$End
$SCF_Timings
   &GeometryIndex 307
   &TOTAL [&Type "Double"]       1.2606781999999999e+01
   &PREP [&Type "Double"]       4.7939230000000004e+00
   &FOCK [&Type "Double"]       9.1827919999999974e+00
   &DENS [&Type "Double"]       1.1677599999999799e-01
   &ETOT [&Type "Double"]       6.3443000000003025e-02
   &TRAFO [&Type "Double"]       4.5253000000002430e-02
   &DIIS [&Type "Double"]       5.8736999999999817e-02
   &SOSCF [&Type "Double"]       3.9847099999999980e-01
   &XC [&Type "Double"]       1.8806439999999967e+00
   &FOCKSTART [&Type "Double"]       6.8287000000002429e-02
   &SOLV [&Type "Double"]       8.6911699999999747e-01
   &SOLV_INIT [&Type "Double"]       1.0887099999999972e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.1982099999998574e-01
   &INT_DENS [&Type "Double"]       1.1578300000000841e-01
   &INT_DENSIO [&Type "Double"]       3.9295250889999998e+03
   &INT_FUNC [&Type "Double"]       1.0093000000002128e-02
   &INT_POT [&Type "Double"]       1.0816100000000528e-01
   &INT_POTIO [&Type "Double"]       1.7205999999999833e-02
   &INT_SUM [&Type "Double"]       8.7560999999996447e-02
   &SPLITRIJ [&Type "Double"]       5.6328099999999992e-01
   &COSX [&Type "Double"]       5.7231549999999993e+00
$End
$VdW_Correction
   &GeometryIndex 307
   &vdW [&Type "Double"]      -3.5809831853255945e-02
$End
$Single_Point_Data
   &GeometryIndex 307
   &FinalEnergy [&Type "Double"]      -1.9671239233433014e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 307
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4588516114915070e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.7060955073080059e-06
1                                      1.5599688429266258e-05
2                                     -2.9657361063490078e-06
3                                      2.3708221479359806e-05
4                                     -2.4573918709723433e-05
5                                      2.2430037122484720e-05
6                                     -2.3055616898142519e-04
7                                      7.5653333810410685e-06
8                                      1.1582587963955660e-04
9                                      3.2085932219697542e-05
10                                     6.5836408446763876e-05
11                                    -3.3521543805834842e-05
12                                    -4.8012883364098965e-05
13                                     1.3535316992936252e-05
14                                     9.6277688808870266e-06
15                                    -1.0734006311319505e-05
16                                    -1.7468673774410914e-06
17                                     3.4054711432981797e-05
18                                    -1.0022404545514539e-06
19                                     1.1507936685234622e-05
20                                    -2.7767192791055303e-07
21                                    -1.1983758740823124e-05
22                                     2.7533588954517204e-05
23                                     2.1382704357474391e-05
24                                     8.5014369829598596e-06
25                                    -5.5454755366576608e-06
26                                    -1.3157503614330600e-05
27                                    -1.2676874085742288e-05
28                                     8.9254654832157882e-07
29                                     1.8874624853882878e-05
30                                    -1.4067480393219558e-05
31                                     2.5128018414161737e-05
32                                     3.0097000995896650e-05
33                                     3.0287636067497571e-03
34                                    -4.1511539612729643e-03
35                                    -9.3185509819657501e-03
36                                     7.0212333210570787e-05
37                                     4.4660794225583652e-05
38                                     1.3646590532418235e-04
39                                    -1.7880326360702093e-05
40                                    -8.8365885816951635e-06
41                                    -2.5889221537739077e-05
42                                     4.3690414981574477e-06
43                                    -1.2344575466172587e-05
44                                    -4.5431180892039973e-05
45                                    -1.0088330712214997e-04
46                                     5.4026261308281641e-05
47                                     1.1737682811564126e-04
48                                    -2.4309684049409865e-03
49                                     3.8369889797494373e-03
50                                     8.8721014808163974e-03
51                                    -2.9158136730020041e-04
52                                     1.0092674370907787e-04
53                                     6.1556692074314569e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 308
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.595406418316    3.491224467882    3.067397821696
              C     -3.447322617989    4.933943273158    2.646486319664
              C     -1.183159869695    4.333907332190    3.865644834679
              C     -1.087515741665    2.249233546669    5.484822159938
              C     -3.238344586412    0.809538504590    5.898634844699
              C     -5.495723952076    1.427947454208    4.694943665299
              H     -7.346143968614    3.977878843980    2.129654763704
              H     -7.170099374641    0.300189557649    5.022309261864
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              H      0.660160280417    1.716171411227    6.408091535651
              H     -3.154144457855   -0.801084719194    7.155563602832
              C      1.011798436974    5.982385639297    3.428451188900
              N      2.841801390164    6.259244901171    5.312288427407
              H      2.664951121668    5.231716056225    6.911485503827
              H      3.589630129610    7.998968462755    5.561204146415
              H      0.632481194473    7.698697621465    2.388853987181
              H      1.949187102647    4.544439277967    0.178368078744
              Cu     4.117615023276    4.425746515818    2.002665582887
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 308
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1412405018931793e-01
1                                     -1.9441801205682019e-01
2                                      1.4648126264170802e-01
3                                     -2.1386537740405487e-01
4                                     -1.4034328535354756e-01
5                                     -1.2064683822355882e-01
6                                      1.5038771836420206e-01
7                                      1.5211907628904986e-01
8                                      1.4990605926805611e-01
9                                      1.4787278038518636e-01
10                                     1.4960651751534715e-01
11                                     1.2064327914196937e-01
12                                    -3.9421443145409185e-01
13                                     2.9612324032849457e-01
14                                     3.0094078197142826e-01
15                                     1.9127465142414546e-01
16                                    -1.3225898895131394e-01
17                                     5.0451561630301711e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 308
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2219152313679249e-01
1                                     -8.2220478109511497e-02
2                                     -1.4894232051300715e-01
3                                     -9.0926737326605611e-02
4                                     -1.2269606890110563e-01
5                                     -1.1341819255229968e-01
6                                      1.5481894014582520e-01
7                                      1.5432431153570036e-01
8                                      1.5974674494227536e-01
9                                      1.5796054667129966e-01
10                                     1.5451413224871546e-01
11                                    -1.8477856797096148e-01
12                                     7.0923675930198549e-02
13                                     2.0069704787999665e-01
14                                     2.0843493802392832e-01
15                                     1.7487748764654076e-01
16                                    -1.1216149571782408e-02
17                                     4.4009221305751822e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 308
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4270618226920955e+00
1                                      1.3806387319194051e+00
2                                      9.7139052123258574e-01
3                                      1.3390450822655700e+00
4                                      9.6842764576052431e-01
5                                      1.2918662083310923e+00
6                                      1.0087271309866341e+00
7                                      1.4469473158903479e+00
8                                      9.6643243722495553e-01
9                                      1.3792986624946226e+00
10                                     9.6854658721876441e-01
11                                     9.6508139475381904e-01
12                                     1.0466396205069832e+00
13                                     9.7884176039529502e-01
14                                     2.0194100570122314e-01
15                                     5.4357081750965353e-01
16                                     8.9293844731202066e-01
17                                     8.9283557916846923e-01
18                                     2.8533128023563586e-01
19                                     7.0966020185595113e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141240501893224e+00
1                                      6.1944180120568220e+00
2                                      5.8535187373582920e+00
3                                      6.2138653774040584e+00
4                                      6.1403432853535485e+00
5                                      6.1206468382235570e+00
6                                      8.4961228163579761e-01
7                                      8.4788092371095014e-01
8                                      8.5009394073194422e-01
9                                      8.5212721961481430e-01
10                                     8.5039348248465241e-01
11                                     5.8793567208580333e+00
12                                     7.3942144314540981e+00
13                                     7.0387675967150543e-01
14                                     6.9905921802857141e-01
15                                     8.0872534857585465e-01
16                                     1.1322589889513139e+00
17                                     2.8495484383696976e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1412405018932237e-01
1                                     -1.9441801205682196e-01
2                                      1.4648126264170802e-01
3                                     -2.1386537740405842e-01
4                                     -1.4034328535354845e-01
5                                     -1.2064683822355704e-01
6                                      1.5038771836420239e-01
7                                      1.5211907628904986e-01
8                                      1.4990605926805578e-01
9                                      1.4787278038518570e-01
10                                     1.4960651751534759e-01
11                                     1.2064327914196671e-01
12                                    -3.9421443145409807e-01
13                                     2.9612324032849457e-01
14                                     3.0094078197142859e-01
15                                     1.9127465142414535e-01
16                                    -1.3225898895131394e-01
17                                     5.0451561630302422e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8724613696042844e+00
1                                      3.9536079558540287e+00
2                                      3.6026521429331559e+00
3                                      3.9302506810215867e+00
4                                      3.9154952023260474e+00
5                                      3.8875779464023470e+00
6                                      9.6393715003375813e-01
7                                      9.6272152742094685e-01
8                                      9.6731727999067618e-01
9                                      9.7432648068584327e-01
10                                     9.6564602704671010e-01
11                                     3.8269512170758562e+00
12                                     3.2466298073824351e+00
13                                     9.2520493028143880e-01
14                                     9.1906843084480405e-01
15                                     9.7787863039219536e-01
16                                     1.0095169336344110e+00
17                                     1.6508885857174320e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8724613696042782e+00
1                                      3.9536079558540989e+00
2                                      3.6026521429333629e+00
3                                      3.9302506810215281e+00
4                                      3.9154952023260119e+00
5                                      3.8875779464023372e+00
6                                      9.6393715003376812e-01
7                                      9.6272152742095329e-01
8                                      9.6731727999064399e-01
9                                      9.7432648068582783e-01
10                                     9.6564602704672353e-01
11                                     3.8269512170759796e+00
12                                     3.2466298073823125e+00
13                                     9.2520493028142947e-01
14                                     9.1906843084478895e-01
15                                     9.7787863039222112e-01
16                                     1.0095169336344081e+00
17                                     1.6508885857174747e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 308
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670881951816980e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 308
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670881951816980e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844742495435440e+01
   &eCorr [&Type "Double"]      -3.8573120487214432e+00
   &eXC [&Type "Double"]      -9.2702054544156880e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 308
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6628886999999997e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1501412876899997e+02
$End
$SCF_Timings
   &GeometryIndex 308
   &TOTAL [&Type "Double"]       5.2834319999999995e+00
   &PREP [&Type "Double"]       2.2613140000000000e+00
   &FOCK [&Type "Double"]       4.1142840000000005e+00
   &DENS [&Type "Double"]       3.5920000000000840e-02
   &ETOT [&Type "Double"]       4.4220999999999844e-02
   &POP [&Type "Double"]       8.9775499999999919e-01
   &TRAFO [&Type "Double"]       3.9600000000000080e-02
   &DIIS [&Type "Double"]       5.0441000000000180e-02
   &SOSCF [&Type "Double"]       1.1995599999999929e-01
   &XC [&Type "Double"]       8.4487800000000002e-01
   &FOCKSTART [&Type "Double"]       1.7897000000000496e-02
   &SOLV [&Type "Double"]       3.3568400000000009e-01
   &SOLV_INIT [&Type "Double"]       9.7903000000000073e-02
   &INT_BF [&Type "Double"]       3.8572000000003381e-02
   &INT_DENS [&Type "Double"]       4.2408999999993924e-02
   &INT_DENSIO [&Type "Double"]       8.3231635299999994e+02
   &INT_FUNC [&Type "Double"]       3.5660000000037329e-03
   &INT_POT [&Type "Double"]       4.8148999999999553e-02
   &INT_POTIO [&Type "Double"]       1.5679999999989036e-03
   &INT_SUM [&Type "Double"]       1.6300000000009085e-03
   &SPLITRIJ [&Type "Double"]       2.4983399999999811e-01
   &COSX [&Type "Double"]       3.2676909999999988e+00
$End
$VdW_Correction
   &GeometryIndex 308
   &vdW [&Type "Double"]      -3.5808766871169087e-02
$End
$Single_Point_Data
   &GeometryIndex 308
   &FinalEnergy [&Type "Double"]      -1.9671240039485692e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 308
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7175634779480951e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0013986565246313e+01
1                                      1.7504378151149236e+00
2                                     -6.1237578436045528e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7719873241283302e+01
1                                     -5.9021447262891513e-01
2                                      7.0047102311053351e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2941133239630105e+00
1                                      1.1602233424860084e+00
2                                      8.8095238750078231e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 309
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.594181191458    3.490352031252    3.065258898850
              C     -3.445732277839    4.932321441397    2.643642120296
              C     -1.181820425072    4.332546211993    3.863395377893
              C     -1.086810647265    2.248894007512    5.483925810968
              C     -3.238003120972    0.809944240521    5.898441412906
              C     -5.495122663184    1.428088561901    4.694127488072
              H     -7.344717588551    3.976804239748    2.127035376392
              H     -7.169783756491    0.300915375822    5.022046263690
              H     -3.515796289280    6.536265388908    1.374255840818
              H      0.660650914724    1.716035527099    6.407718725705
              H     -3.154290802187   -0.799892286584    7.156410918638
              C      1.013538568808    5.980279299472    3.425403489337
              N      2.844904604977    6.258343841452    5.311264847718
              H      2.668651630176    5.232080614490    6.911341171953
              H      3.593462166556    7.997913803174    5.559064474740
              H      0.634869526776    7.696085132063    2.384734156801
              H      1.928124721477    4.557948020001    0.204606442353
              Cu     4.113950590366    4.423897147793    2.002315821192
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 309
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1421996875542106e-01
1                                     -1.9504231344773082e-01
2                                      1.4734060683567130e-01
3                                     -2.1416541846254056e-01
4                                     -1.4034480345975187e-01
5                                     -1.2120629244610814e-01
6                                      1.5022859945432820e-01
7                                      1.5190495441150087e-01
8                                      1.4968332258596750e-01
9                                      1.4768118091551807e-01
10                                     1.4944403237102710e-01
11                                     1.1615313853001297e-01
12                                    -3.9623652306538126e-01
13                                     2.9588864144759197e-01
14                                     3.0059771550849190e-01
15                                     1.9166698488319045e-01
16                                    -1.2855342012282067e-01
17                                     5.0917956281657339e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 309
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2243411183280184e-01
1                                     -8.2722854588178407e-02
2                                     -1.4928139641154026e-01
3                                     -9.1363969769548525e-02
4                                     -1.2296825605999917e-01
5                                     -1.1399408905261321e-01
6                                      1.5474419465812461e-01
7                                      1.5422281650172387e-01
8                                      1.5965309681945672e-01
9                                      1.5789235498204457e-01
10                                     1.5444089244202019e-01
11                                    -1.8699532647616568e-01
12                                     6.9027097519342107e-02
13                                     2.0039064445785593e-01
14                                     2.0807161387993822e-01
15                                     1.7467971559785667e-01
16                                    -5.7024004151586816e-03
17                                     4.4233997774777123e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 309
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4271386899341474e+00
1                                      1.3806663619195674e+00
2                                      9.7145379528059217e-01
3                                      1.3397327013494302e+00
4                                      9.6849950098552673e-01
5                                      1.2926174881543282e+00
6                                      1.0061024867456534e+00
7                                      1.4464462846733133e+00
8                                      9.6658950746487460e-01
9                                      1.3797425735815614e+00
10                                     9.6862765137000983e-01
11                                     9.6517589491301403e-01
12                                     1.0440381601434960e+00
13                                     9.7953343302686313e-01
14                                     2.0972886940573854e-01
15                                     5.4520919808988200e-01
16                                     8.9320562037639950e-01
17                                     8.9312647772624065e-01
18                                     2.8420643848039007e-01
19                                     7.0368786614804302e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1142199687554211e+00
1                                      6.1950423134477326e+00
2                                      5.8526593931643287e+00
3                                      6.2141654184625441e+00
4                                      6.1403448034597492e+00
5                                      6.1212062924461073e+00
6                                      8.4977140054567135e-01
7                                      8.4809504558849913e-01
8                                      8.5031667741403250e-01
9                                      8.5231881908448170e-01
10                                     8.5055596762897312e-01
11                                     5.8838468614699941e+00
12                                     7.3962365230653795e+00
13                                     7.0411135855240814e-01
14                                     6.9940228449150821e-01
15                                     8.0833301511680977e-01
16                                     1.1285534201228209e+00
17                                     2.8490820437183466e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1421996875542106e-01
1                                     -1.9504231344773260e-01
2                                      1.4734060683567130e-01
3                                     -2.1416541846254411e-01
4                                     -1.4034480345974920e-01
5                                     -1.2120629244610726e-01
6                                      1.5022859945432865e-01
7                                      1.5190495441150087e-01
8                                      1.4968332258596750e-01
9                                      1.4768118091551830e-01
10                                     1.4944403237102688e-01
11                                     1.1615313853000586e-01
12                                    -3.9623652306537949e-01
13                                     2.9588864144759186e-01
14                                     3.0059771550849179e-01
15                                     1.9166698488319023e-01
16                                    -1.2855342012282089e-01
17                                     5.0917956281653431e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8725104068396181e+00
1                                      3.9543650426899051e+00
2                                      3.5991417651073760e+00
3                                      3.9301445110696438e+00
4                                      3.9153438169084982e+00
5                                      3.8876025679983730e+00
6                                      9.6395947390917514e-01
7                                      9.6277243074193830e-01
8                                      9.6734077618766556e-01
9                                      9.7442373165873664e-01
10                                     9.6566871383099262e-01
11                                     3.8315034716080438e+00
12                                     3.2429858173187451e+00
13                                     9.2534765377773165e-01
14                                     9.1922789820372997e-01
15                                     9.7779964118060303e-01
16                                     1.0102532583412427e+00
17                                     1.6437208248983524e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8725104068396439e+00
1                                      3.9543650426897186e+00
2                                      3.5991417651071993e+00
3                                      3.9301445110697175e+00
4                                      3.9153438169083010e+00
5                                      3.8876025679981909e+00
6                                      9.6395947390923620e-01
7                                      9.6277243074190189e-01
8                                      9.6734077618767889e-01
9                                      9.7442373165878715e-01
10                                     9.6566871383094932e-01
11                                     3.8315034716082250e+00
12                                     3.2429858173188570e+00
13                                     9.2534765377773487e-01
14                                     9.1922789820373441e-01
15                                     9.7779964118065532e-01
16                                     1.0102532583412875e+00
17                                     1.6437208248983950e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 309
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670877175897272e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 309
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670877175897272e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8846255644738719e+01
   &eCorr [&Type "Double"]      -3.8574995106474415e+00
   &eXC [&Type "Double"]      -9.2703755155386162e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 309
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6614106000000005e-02
   &NPoints [&Type "Integer"] 1622
   &SurfaceArea [&Type "Double"]       6.1456995078700004e+02
$End
$SCF_Timings
   &GeometryIndex 309
   &TOTAL [&Type "Double"]       1.7265957000000000e+01
   &PREP [&Type "Double"]       1.5924250000000000e+00
   &FOCK [&Type "Double"]       1.5533094000000000e+01
   &DENS [&Type "Double"]       1.1852900000000233e-01
   &ETOT [&Type "Double"]       6.9057999999997843e-02
   &POP [&Type "Double"]       1.2060749999999985e+00
   &TRAFO [&Type "Double"]       4.6262000000002246e-02
   &DIIS [&Type "Double"]       4.9631999999999898e-02
   &SOSCF [&Type "Double"]       5.5025800000000036e-01
   &XC [&Type "Double"]       5.1301509999999988e+00
   &FOCKSTART [&Type "Double"]       9.3457000000001011e-02
   &SOLV [&Type "Double"]       8.6077899999999818e-01
   &SOLV_INIT [&Type "Double"]       9.5617999999999981e-02
   &INT_BF [&Type "Double"]       1.1335899999998578e-01
   &INT_DENS [&Type "Double"]       1.1036100000000060e-01
   &INT_DENSIO [&Type "Double"]       4.3085814399999999e+03
   &INT_FUNC [&Type "Double"]       9.9290000000138434e-03
   &INT_POT [&Type "Double"]       1.0545800000000360e-01
   &INT_POTIO [&Type "Double"]       5.3130000000036759e-03
   &INT_SUM [&Type "Double"]       1.0429999999970185e-03
   &SPLITRIJ [&Type "Double"]       6.3637200000000127e-01
   &COSX [&Type "Double"]       8.4506220000000027e+00
$End
$VdW_Correction
   &GeometryIndex 309
   &vdW [&Type "Double"]      -3.5828203050564632e-02
$End
$Single_Point_Data
   &GeometryIndex 309
   &FinalEnergy [&Type "Double"]      -1.9671235457927778e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 309
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4150993707102611e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.0149144154384161e-05
1                                      4.0313405167700224e-05
2                                      2.4036364962988919e-05
3                                      1.2657296816861899e-05
4                                      3.9323415645507761e-05
5                                     -9.6303057642972511e-05
6                                      3.2427228800825880e-04
7                                      4.5505936002849215e-05
8                                     -3.6483340661908422e-04
9                                     -2.3831837577527879e-05
10                                    -9.6982825333335760e-05
11                                     6.4216431285140762e-05
12                                     9.0998539070056645e-05
13                                     4.0364228518573186e-05
14                                     7.1180031839227658e-05
15                                    -2.3000540860377715e-05
16                                     5.8841610118638379e-05
17                                    -2.0850901176794421e-05
18                                     9.0719512840918993e-06
19                                     1.1725215910735424e-05
20                                     3.6245561262242590e-07
21                                    -1.0852301182743510e-05
22                                     2.4818132891327166e-05
23                                     1.5575463106649165e-05
24                                     9.1856527343140695e-06
25                                    -2.0935033239737353e-05
26                                    -2.4059411122847024e-05
27                                    -1.2166954058521576e-05
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0                                     -1.9670877261962444e+03
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0                                     -1.9670877375262071e+03
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                                                         0

0                                                        1
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$DFT_Energy
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                                                         0

0                                      1.5614640597192699e-05
1                                      1.3320718080127982e-05
2                                     -9.0567593957920339e-06
3                                     -7.1979573012499005e-06
4                                     -4.4931614492297738e-05
5                                      2.5537962829307070e-05
6                                     -1.3730035742193783e-04
7                                     -6.5762777087207067e-05
8                                      1.7841031748083247e-04
9                                      6.5205785095452120e-06
10                                     7.0222768798609402e-05
11                                    -3.3457863689177118e-05
12                                    -6.4178685091211945e-05
13                                     1.0852364534500456e-05
14                                    -2.1639458897302157e-06
15                                    -1.5659303392311931e-06
16                                    -8.7491719847313410e-06
17                                     3.7670336757450291e-05
18                                    -5.1806038426783075e-06
19                                     9.1717675593544652e-06
20                                     1.2136607461217064e-06
21                                    -1.2841941506009773e-05
22                                     2.5673980545325419e-05
23                                     2.3120747557571288e-05
24                                     1.2397367331274078e-05
25                                    -1.7998213481019727e-06
26                                    -1.0741457714960942e-05
27                                    -7.7577101130119720e-06
28                                     1.2255980060418858e-05
29                                     1.9888709730480790e-05
30                                    -2.0767358589773221e-05
31                                     2.1672443079686526e-05
32                                     2.8168816568174967e-05
33                                     3.1595076480284505e-03
34                                    -3.9628483981969101e-03
35                                    -8.7901274394520043e-03
36                                    -1.6348838135376437e-04
37                                     1.1784019957705933e-05
38                                     3.1472012181618100e-05
39                                    -5.8942847654117124e-07
40                                    -3.9490613763955285e-06
41                                    -4.3993115086000121e-05
42                                     1.5499782386189264e-05
43                                    -2.6080234372624601e-05
44                                    -7.4697779548820440e-05
45                                     3.4434400324155379e-05
46                                     7.3113041009865564e-05
47                                     1.1685880078661962e-04
48                                    -2.1034845800715343e-03
49                                     3.6246446169669239e-03
50                                     8.5152112185921478e-03
51                                    -7.1962187296321293e-04
52                                     2.4140916940026009e-04
53                                    -1.3314302103061590e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 313
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.597755135986    3.494325888624    3.071925379552
              C     -3.449117556894    4.935336134270    2.646951973548
              C     -1.182614491671    4.331948710039    3.859526890403
              C     -1.085250298748    2.246111641018    5.476592377999
              C     -3.236585859187    0.808094561132    5.894783990781
              C     -5.496331005667    1.429521535745    4.697359290439
              H     -7.350304055576    3.983683021740    2.138935718981
              H     -7.170978627759    0.303072957084    5.027814125119
              H     -3.521414617361    6.541437554675    1.380391180872
              H      0.664370242366    1.710495774156    6.394748259170
              H     -3.150647932879   -0.803704355106    7.150125371626
              C      1.015886114735    5.977097855959    3.416759833345
              N      2.840098383244    6.260620183330    5.309041641560
              H      2.652885668382    5.238670051231    6.910547883039
              H      3.577691276322    8.004366496095    5.559509548268
              H      0.634389899469    7.694832750992    2.380251922363
              H      1.950359124288    4.543386598653    0.206735034759
              Cu     4.137212834483    4.419525238375    2.012988216496
$End
$SCF_Energy
   &GeometryIndex 313
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670877525883459e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 313
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670877525883459e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845563576674010e+01
   &eCorr [&Type "Double"]      -3.8573621362497512e+00
   &eXC [&Type "Double"]      -9.2702925712923758e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 313
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6544328999999998e-02
   &NPoints [&Type "Integer"] 1624
   &SurfaceArea [&Type "Double"]       6.1473148912800002e+02
$End
$SCF_Timings
   &GeometryIndex 313
   &TOTAL [&Type "Double"]       1.7927572999999999e+01
   &PREP [&Type "Double"]       1.5479960000000001e+00
   &FOCK [&Type "Double"]       1.4044124000000000e+01
   &DENS [&Type "Double"]       1.0619310000000013e+00
   &ETOT [&Type "Double"]       9.3021699999999807e-01
   &POP [&Type "Double"]       9.9999999747524271e-07
   &TRAFO [&Type "Double"]       4.2252000000001289e-02
   &DIIS [&Type "Double"]       5.5213999999999430e-02
   &SOSCF [&Type "Double"]       9.6272600000000175e-01
   &XC [&Type "Double"]       5.9785360000000018e+00
   &FOCKSTART [&Type "Double"]       3.1035999999999397e-02
   &SOLV [&Type "Double"]       8.9055999999999713e-01
   &SOLV_INIT [&Type "Double"]       1.0380999999999996e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.1583999999980570e-02
   &INT_DENS [&Type "Double"]       9.3686000000041680e-02
   &INT_DENSIO [&Type "Double"]       5.2417866609999992e+03
   &INT_FUNC [&Type "Double"]       8.4569999999830614e-03
   &INT_POT [&Type "Double"]       8.9173000000012159e-02
   &INT_POTIO [&Type "Double"]       4.0160000000124541e-03
   &INT_SUM [&Type "Double"]       2.1050000000002456e-03
   &SPLITRIJ [&Type "Double"]       7.5459400000000021e-01
   &COSX [&Type "Double"]       6.6550810000000036e+00
$End
$VdW_Correction
   &GeometryIndex 313
   &vdW [&Type "Double"]      -3.5806883228783309e-02
$End
$Single_Point_Data
   &GeometryIndex 313
   &FinalEnergy [&Type "Double"]      -1.9671235594715747e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 313
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.3598901227090888e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.7309977518997298e-06
1                                      1.7633740820587830e-05
2                                     -4.5586852105529901e-06
3                                      2.2355568809487303e-05
4                                     -2.7191948021370964e-05
5                                      2.5668357021413422e-05
6                                     -2.3665312562344109e-04
7                                      1.5069256095372814e-06
8                                      1.1787065864928954e-04
9                                      3.2429700641345069e-05
10                                     6.8126121496030960e-05
11                                    -3.8451898466835004e-05
12                                    -4.6894841084569087e-05
13                                     1.5944659377582803e-05
14                                     7.7814944146153400e-06
15                                    -9.5056517821555213e-06
16                                    -6.5748396941944884e-06
17                                     3.4647712244331732e-05
18                                     5.9972036791310600e-07
19                                     8.7838258090927056e-06
20                                    -5.2455090753899918e-07
21                                    -1.1841730854199653e-05
22                                     2.4901024026209080e-05
23                                     1.9447041856452114e-05
24                                     9.0025848586716445e-06
25                                    -4.4928492897887071e-06
26                                    -1.4274896179831319e-05
27                                    -1.1997334175096680e-05
28                                    -1.5280011500832733e-07
29                                     2.0751745439967517e-05
30                                    -1.2420190284464255e-05
31                                     2.4300788757273601e-05
32                                     2.9276733814045507e-05
33                                     2.8626789981736739e-03
34                                    -3.9017379290066058e-03
35                                    -8.6867101229952965e-03
36                                     6.4263671373977792e-05
37                                     5.4470117496479165e-05
38                                     1.5223547194398451e-04
39                                    -1.4392569851020328e-05
40                                    -8.2504275073888480e-06
41                                    -2.4044086505375538e-05
42                                     5.7149853858535138e-06
43                                    -1.2534708965698457e-05
44                                    -4.5537961815335067e-05
45                                    -9.7725572688190114e-05
46                                     5.6657674579161732e-05
47                                     1.1799778191733766e-04
48                                    -2.2491072111325144e-03
49                                     3.5836887175368058e-03
50                                     8.2398320423910272e-03
51                                    -3.1023773176248057e-04
52                                     1.0492187398508068e-04
53                                     4.8592971304264963e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 314
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.597725596390    3.494421098184    3.071873058610
              C     -3.449097633362    4.935532857528    2.647082494302
              C     -1.182648008005    4.331936850508    3.859720658956
              C     -1.085295442154    2.245919060503    5.476740763040
              C     -3.236600260208    0.807952286354    5.894750969645
              C     -5.496309948436    1.429567291038    4.697201381635
              H     -7.350227149558    3.983754620528    2.138780728736
              H     -7.170984853734    0.303114811159    5.027514007311
              H     -3.521353675012    6.541669010661    1.380581706336
              H      0.664369758952    1.710260276319    6.394767670488
              H     -3.150761621741   -0.803950136463    7.149959109227
              C      1.015135006840    5.977313008664    3.417631318672
              N      2.840809524546    6.260642910674    5.308659506286
              H      2.653401668500    5.239375431805    6.910630879744
              H      3.577597959189    8.004761237716    5.559185773069
              H      0.633429658719    7.693959909581    2.379473534488
              H      1.949571623087    4.544352605023    0.207260661754
              Cu     4.138582950329    4.418239468230    2.013174416024
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 314
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1401301031229583e-01
1                                     -1.9522606361785311e-01
2                                      1.3983596304823198e-01
3                                     -2.1340709025299098e-01
4                                     -1.4042690467171592e-01
5                                     -1.2114845816689446e-01
6                                      1.5026434217464713e-01
7                                      1.5193102826962890e-01
8                                      1.4970355149484416e-01
9                                      1.4811846246355587e-01
10                                     1.4945881485180257e-01
11                                     1.2837655191201858e-01
12                                    -3.9931882903396243e-01
13                                     2.9560470228217617e-01
14                                     3.0028734837083138e-01
15                                     1.9210486910300473e-01
16                                    -1.2799325760552405e-01
17                                     5.0584797969058215e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 314
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2237720816698694e-01
1                                     -8.2811842299283178e-02
2                                     -1.4942896312016973e-01
3                                     -9.1427278868089878e-02
4                                     -1.2288982612049093e-01
5                                     -1.1390939557100754e-01
6                                      1.5475376370698990e-01
7                                      1.5424829063940071e-01
8                                      1.5963356580665666e-01
9                                      1.5798087794249349e-01
10                                     1.5444977612398048e-01
11                                    -1.8490073122382444e-01
12                                     6.8203509524120243e-02
13                                     2.0030068520053268e-01
14                                     2.0793620445416650e-01
15                                     1.7442329558732061e-01
16                                    -4.9352140796297128e-03
17                                     4.4075049046391257e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 314
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4266269474291917e+00
1                                      1.3809742540851391e+00
2                                      9.7140900925025164e-01
3                                      1.3402593161309193e+00
4                                      9.6846756342019114e-01
5                                      1.2926237289905589e+00
6                                      1.0103047231726934e+00
7                                      1.4467747244811850e+00
8                                      9.6642162293834533e-01
9                                      1.3794624920968337e+00
10                                     9.6863761698375628e-01
11                                     9.6521733778581209e-01
12                                     1.0412102110472525e+00
13                                     9.7915609200322451e-01
14                                     2.0638122858653052e-01
15                                     5.3534648191338619e-01
16                                     8.9342015241346684e-01
17                                     8.9327012980435172e-01
18                                     2.8586782122337789e-01
19                                     7.0189792806348184e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1140130103122932e+00
1                                      6.1952260636178558e+00
2                                      5.8601640369517698e+00
3                                      6.2134070902529892e+00
4                                      6.1404269046717195e+00
5                                      6.1211484581668980e+00
6                                      8.4973565782535287e-01
7                                      8.4806897173037177e-01
8                                      8.5029644850515629e-01
9                                      8.5188153753644391e-01
10                                     8.5054118514819754e-01
11                                     5.8716234480879796e+00
12                                     7.3993188290339607e+00
13                                     7.0439529771782339e-01
14                                     6.9971265162916851e-01
15                                     8.0789513089699505e-01
16                                     1.1279932576055245e+00
17                                     2.8494152020309436e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1401301031229316e-01
1                                     -1.9522606361785577e-01
2                                      1.3983596304823021e-01
3                                     -2.1340709025298921e-01
4                                     -1.4042690467171948e-01
5                                     -1.2114845816689801e-01
6                                      1.5026434217464713e-01
7                                      1.5193102826962823e-01
8                                      1.4970355149484371e-01
9                                      1.4811846246355609e-01
10                                     1.4945881485180246e-01
11                                     1.2837655191202035e-01
12                                    -3.9931882903396065e-01
13                                     2.9560470228217661e-01
14                                     3.0028734837083149e-01
15                                     1.9210486910300495e-01
16                                    -1.2799325760552449e-01
17                                     5.0584797969056439e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721720464452325e+00
1                                      3.9538223191125752e+00
2                                      3.6140638223602366e+00
3                                      3.9286539520811630e+00
4                                      3.9154472919299472e+00
5                                      3.8876909563121362e+00
6                                      9.6394793938494394e-01
7                                      9.6277368699162735e-01
8                                      9.6737443849002502e-01
9                                      9.7435623883532663e-01
10                                     9.6568092266755756e-01
11                                     3.8176605963378218e+00
12                                     3.2428802115856854e+00
13                                     9.2555892146863272e-01
14                                     9.1949080544178119e-01
15                                     9.7639425613532971e-01
16                                     1.0100568998558290e+00
17                                     1.6371491631254571e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721720464452885e+00
1                                      3.9538223191125486e+00
2                                      3.6140638223603281e+00
3                                      3.9286539520814125e+00
4                                      3.9154472919297421e+00
5                                      3.8876909563118272e+00
6                                      9.6394793938499346e-01
7                                      9.6277368699159349e-01
8                                      9.6737443849000027e-01
9                                      9.7435623883538358e-01
10                                     9.6568092266754202e-01
11                                     3.8176605963378201e+00
12                                     3.2428802115857369e+00
13                                     9.2555892146863772e-01
14                                     9.1949080544177098e-01
15                                     9.7639425613531872e-01
16                                     1.0100568998558184e+00
17                                     1.6371491631254713e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 314
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670878374406636e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 314
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670878374406636e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845366498332481e+01
   &eCorr [&Type "Double"]      -3.8573381802595001e+00
   &eXC [&Type "Double"]      -9.2702704678591985e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 314
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6516684000000005e-02
   &NPoints [&Type "Integer"] 1624
   &SurfaceArea [&Type "Double"]       6.1476175281799999e+02
$End
$SCF_Timings
   &GeometryIndex 314
   &TOTAL [&Type "Double"]       5.7904649999999993e+00
   &PREP [&Type "Double"]       1.5562929999999999e+00
   &FOCK [&Type "Double"]       4.4605940000000004e+00
   &DENS [&Type "Double"]       4.3988000000001470e-02
   &ETOT [&Type "Double"]       2.5058000000000025e-02
   &POP [&Type "Double"]       9.3331099999999978e-01
   &TRAFO [&Type "Double"]       4.1809999999999903e-02
   &DIIS [&Type "Double"]       6.0205999999999982e-02
   &SOSCF [&Type "Double"]       1.3034100000000004e-01
   &XC [&Type "Double"]       7.2108000000000061e-01
   &FOCKSTART [&Type "Double"]       2.1442999999998991e-02
   &SOLV [&Type "Double"]       3.6600400000000066e-01
   &SOLV_INIT [&Type "Double"]       1.1730700000000005e-01
   &INT_BF [&Type "Double"]       5.1075000000003534e-02
   &INT_DENS [&Type "Double"]       5.2683999999998843e-02
   &INT_DENSIO [&Type "Double"]       7.5832776399999989e+02
   &INT_FUNC [&Type "Double"]       4.5949999999974622e-03
   &INT_POT [&Type "Double"]       6.4875999999999490e-02
   &INT_POTIO [&Type "Double"]       1.4900000000026559e-03
   &INT_SUM [&Type "Double"]       5.9000000000031250e-04
   &SPLITRIJ [&Type "Double"]       2.4303599999999981e-01
   &COSX [&Type "Double"]       3.6530230000000010e+00
$End
$VdW_Correction
   &GeometryIndex 314
   &vdW [&Type "Double"]      -3.5805666041632399e-02
$End
$Single_Point_Data
   &GeometryIndex 314
   &FinalEnergy [&Type "Double"]      -1.9671236431067052e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 314
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7131209177652122e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0105242451091311e+01
1                                      1.7158932260686737e+00
2                                     -6.1315037863000486e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7802395587472819e+01
1                                     -5.5863761745143137e-01
2                                      6.9792542763981444e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3028468636184911e+00
1                                      1.1572556086172423e+00
2                                      8.4775049009809589e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 315
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.596523026148    3.493558234134    3.069763417519
              C     -3.447533797874    4.933921274386    2.644260147290
              C     -1.181325557648    4.330575129109    3.857474296456
              C     -1.084593730081    2.245567518388    5.475835290090
              C     -3.236258392726    0.808345577663    5.894555815222
              C     -5.495717872238    1.429706673040    4.696402761524
              H     -7.348830805552    3.982697746602    2.136205405584
              H     -7.170675423766    0.303838288313    5.027274296765
              H     -3.519317117668    6.539279102303    1.376745342364
              H      0.664864484958    1.710103727145    6.394370468045
              H     -3.150897136208   -0.802779034931    7.150795442698
              C      1.016854176977    5.975205312825    3.414580809746
              N      2.843893706243    6.259736811325    5.307612963424
              H      2.657089032669    5.239726009372    6.910456040599
              H      3.581420128292    8.003701744972    5.557036733620
              H      0.635786832815    7.691353101628    2.375363139672
              H      1.928727963561    4.557898678439    0.233509883218
              Cu     4.134930495954    4.416386703298    2.012746384484
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 315
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1409059566612001e-01
1                                     -1.9592370500696621e-01
2                                      1.4068177275191562e-01
3                                     -2.1371902040638258e-01
4                                     -1.4047535556950752e-01
5                                     -1.2168334892810595e-01
6                                      1.5009725853147815e-01
7                                      1.5173305093914813e-01
8                                      1.4944388694550081e-01
9                                      1.4792222091251261e-01
10                                     1.4929847209683711e-01
11                                     1.2388141260790864e-01
12                                    -4.0134708138596764e-01
13                                     2.9536906313866929e-01
14                                     2.9994290409348512e-01
15                                     1.9247753131813927e-01
16                                    -1.2416973777884777e-01
17                                     5.1056127140528673e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 315
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2262135535431096e-01
1                                     -8.3321072059240109e-02
2                                     -1.4976898522000948e-01
3                                     -9.1869841393455332e-02
4                                     -1.2316357912379328e-01
5                                     -1.1449062238972729e-01
6                                      1.5467825332373819e-01
7                                      1.5414638728924535e-01
8                                      1.5953842368735427e-01
9                                      1.5791208538306079e-01
10                                     1.5437610197167462e-01
11                                    -1.8719084581772982e-01
12                                     6.6296357991290300e-02
13                                     1.9999281004243263e-01
14                                     2.0757039087943707e-01
15                                     1.7422471152520069e-01
16                                     6.9939035491095591e-04
17                                     4.4299138890885104e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 315
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4266172143858826e+00
1                                      1.3810041274460811e+00
2                                      9.7149220699203220e-01
3                                      1.3409492710714344e+00
4                                      9.6860005397817350e-01
5                                      1.2933636093094818e+00
6                                      1.0077987018576915e+00
7                                      1.4462680720475150e+00
8                                      9.6657931734098934e-01
9                                      1.3799487205239471e+00
10                                     9.6871795105762926e-01
11                                     9.6527342531539428e-01
12                                     1.0386437667433295e+00
13                                     9.7985231134874595e-01
14                                     2.1439493455337605e-01
15                                     5.3680549052752380e-01
16                                     8.9367896808285940e-01
17                                     8.9355463305008342e-01
18                                     2.8471944742517108e-01
19                                     6.9567766695926647e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1140905956661227e+00
1                                      6.1959237050069662e+00
2                                      5.8593182272480853e+00
3                                      6.2137190204063808e+00
4                                      6.1404753555695031e+00
5                                      6.1216833489281015e+00
6                                      8.4990274146852196e-01
7                                      8.4826694906085143e-01
8                                      8.5055611305449896e-01
9                                      8.5207777908748761e-01
10                                     8.5070152790316311e-01
11                                     5.8761185873920940e+00
12                                     7.4013470813859641e+00
13                                     7.0463093686133049e-01
14                                     7.0005709590651499e-01
15                                     8.0752246868186095e-01
16                                     1.1241697377788478e+00
17                                     2.8489438728594735e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1409059566612267e-01
1                                     -1.9592370500696621e-01
2                                      1.4068177275191474e-01
3                                     -2.1371902040638080e-01
4                                     -1.4047535556950308e-01
5                                     -1.2168334892810151e-01
6                                      1.5009725853147804e-01
7                                      1.5173305093914857e-01
8                                      1.4944388694550104e-01
9                                      1.4792222091251239e-01
10                                     1.4929847209683689e-01
11                                     1.2388141260790597e-01
12                                    -4.0134708138596409e-01
13                                     2.9536906313866951e-01
14                                     2.9994290409348501e-01
15                                     1.9247753131813905e-01
16                                    -1.2416973777884777e-01
17                                     5.1056127140526542e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721232881935723e+00
1                                      3.9545998624648595e+00
2                                      3.6106747326380439e+00
3                                      3.9285134742318935e+00
4                                      3.9153440105557955e+00
5                                      3.8877302354709924e+00
6                                      9.6397101747080804e-01
7                                      9.6281962337715576e-01
8                                      9.6741447372915434e-01
9                                      9.7445928102411017e-01
10                                     9.6570545755128134e-01
11                                     3.8223682102775607e+00
12                                     3.2391955664873144e+00
13                                     9.2569947568138322e-01
14                                     9.1964772319227928e-01
15                                     9.7631584295908902e-01
16                                     1.0107963063970893e+00
17                                     1.6295418723208996e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721232881938175e+00
1                                      3.9545998624651713e+00
2                                      3.6106747326381639e+00
3                                      3.9285134742322159e+00
4                                      3.9153440105562494e+00
5                                      3.8877302354713086e+00
6                                      9.6397101747084035e-01
7                                      9.6281962337720772e-01
8                                      9.6741447372919509e-01
9                                      9.7445928102416879e-01
10                                     9.6570545755132875e-01
11                                     3.8223682102775811e+00
12                                     3.2391955664873731e+00
13                                     9.2569947568139654e-01
14                                     9.1964772319228771e-01
15                                     9.7631584295911322e-01
16                                     1.0107963063970895e+00
17                                     1.6295418723208357e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 315
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670873846342140e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 315
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670873846342140e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8846925215262800e+01
   &eCorr [&Type "Double"]      -3.8575279649793495e+00
   &eXC [&Type "Double"]      -9.2704453180242155e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 315
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6504297000000003e-02
   &NPoints [&Type "Integer"] 1625
   &SurfaceArea [&Type "Double"]       6.1430832958999997e+02
$End
$SCF_Timings
   &GeometryIndex 315
   &TOTAL [&Type "Double"]       1.5279856000000002e+01
   &PREP [&Type "Double"]       1.5884880000000001e+00
   &FOCK [&Type "Double"]       1.1302179000000002e+01
   &DENS [&Type "Double"]       1.1967400000000339e-01
   &ETOT [&Type "Double"]       7.0807999999997762e-02
   &POP [&Type "Double"]       9.4253599999999693e-01
   &TRAFO [&Type "Double"]       9.5028499999999916e-01
   &DIIS [&Type "Double"]       5.8044999999999902e-02
   &SOSCF [&Type "Double"]       4.8881699999999961e-01
   &XC [&Type "Double"]       2.0775499999999996e+00
   &FOCKSTART [&Type "Double"]       3.1727000000000727e-02
   &SOLV [&Type "Double"]       1.3017370000000010e+00
   &SOLV_INIT [&Type "Double"]       1.2233499999999986e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.3291699999999196e-01
   &INT_DENS [&Type "Double"]       1.2110500000000624e-01
   &INT_DENSIO [&Type "Double"]       3.6574920889999994e+03
   &INT_FUNC [&Type "Double"]       1.2248999999986410e-02
   &INT_POT [&Type "Double"]       1.3123800000001307e-01
   &INT_POTIO [&Type "Double"]       5.7459999999962541e-03
   &INT_SUM [&Type "Double"]       9.1450999999997062e-02
   &SPLITRIJ [&Type "Double"]       6.3492999999999888e-01
   &COSX [&Type "Double"]       6.4330480000000012e+00
$End
$VdW_Correction
   &GeometryIndex 315
   &vdW [&Type "Double"]      -3.5824858963767248e-02
$End
$Single_Point_Data
   &GeometryIndex 315
   &FinalEnergy [&Type "Double"]      -1.9671232094931777e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 315
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.3075292339207501e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.6156486096099623e-05
1                                      4.1857849698231795e-05
2                                      2.4673195754300626e-05
3                                      1.3432606021614797e-05
4                                      4.1641766646318128e-05
5                                     -9.6224195026209570e-05
6                                      3.3092380223358192e-04
7                                      3.8956870172570872e-05
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0                                     -1.9670874069443673e+03
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   &INT_POTIO [&Type "Double"]       2.7669999999986317e-03
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$End
$VdW_Correction
   &GeometryIndex 318
   &vdW [&Type "Double"]      -3.5808721100136449e-02
$End
$Single_Point_Data
   &GeometryIndex 318
   &FinalEnergy [&Type "Double"]      -1.9671232328401913e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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13                                     9.1084083443679440e-06
14                                    -4.3675172504093005e-06
15                                    -4.5486806661158624e-07
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20                                     8.8965938273280671e-07
21                                    -1.1766060248052690e-05
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23                                     2.1212291826607170e-05
24                                     1.1156051713678329e-05
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 319
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              C     -5.600035797650    3.497251526819    3.076097453828
              C     -3.450955313089    4.936873440553    2.647534709984
              C     -1.182282302943    4.330247602029    3.853955679368
              C     -1.083297825609    2.243208621997    5.469066863130
              C     -3.235032973186    0.806742806308    5.891232745503
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              H     -7.171791855899    0.305659899038    5.032637136708
              H     -3.524947228451    6.544242318097    1.382665169827
              H      0.668186509911    1.705247981844    6.382332111754
              H     -3.147519651859   -0.806208886362    7.145014683099
              C      1.019145155573    5.972137945655    3.406035325173
              N      2.839880947130    6.261376282960    5.304956247052
              H      2.641990794258    5.245449987344    6.908983816067
              H      3.565936354593    8.009593653316    5.557484783179
              H      0.634832312934    7.690658041978    2.371850098138
              H      1.950417750231    4.544002417668    0.235444895555
              Cu     4.158508616869    4.412323428545    2.022832197824
$End
$SCF_Energy
   &GeometryIndex 319
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670874209227097e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670874209227097e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8846187673682593e+01
   &eCorr [&Type "Double"]      -3.8573835864593415e+00
   &eXC [&Type "Double"]      -9.2703571260141928e+01
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$Solvation_Details
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   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6422696000000002e-02
   &NPoints [&Type "Integer"] 1624
   &SurfaceArea [&Type "Double"]       6.1448877670599995e+02
$End
$SCF_Timings
   &GeometryIndex 319
   &TOTAL [&Type "Double"]       1.0567128000000000e+01
   &PREP [&Type "Double"]       1.9582550000000001e+00
   &FOCK [&Type "Double"]       9.0840180000000004e+00
   &DENS [&Type "Double"]       1.0692799999999814e-01
   &ETOT [&Type "Double"]       6.1752999999999059e-02
   &TRAFO [&Type "Double"]       4.6920000000000073e-02
   &DIIS [&Type "Double"]       5.3906999999999705e-02
   &SOSCF [&Type "Double"]       3.9131399999999816e-01
   &XC [&Type "Double"]       2.5189040000000009e+00
   &FOCKSTART [&Type "Double"]       3.1085000000001584e-02
   &SOLV [&Type "Double"]       7.2552799999999795e-01
   &SOLV_INIT [&Type "Double"]       9.4691999999999998e-02
   &INT_PREP [&Type "Double"]       2.0000000007236451e-06
   &INT_BF [&Type "Double"]       8.9717000000010483e-02
   &INT_DENS [&Type "Double"]       9.1215999999993524e-02
   &INT_DENSIO [&Type "Double"]       2.7329889379999995e+03
   &INT_FUNC [&Type "Double"]       8.5880000000040368e-03
   &INT_POT [&Type "Double"]       8.3669999999999245e-02
   &INT_POTIO [&Type "Double"]       4.0280000000008087e-03
   &INT_SUM [&Type "Double"]       7.9412000000000038e-02
   &SPLITRIJ [&Type "Double"]       5.4262300000000230e-01
   &COSX [&Type "Double"]       5.2958199999999955e+00
$End
$VdW_Correction
   &GeometryIndex 319
   &vdW [&Type "Double"]      -3.5802531985695815e-02
$End
$Single_Point_Data
   &GeometryIndex 319
   &FinalEnergy [&Type "Double"]      -1.9671232234546953e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 319
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7                                      5.0929585423643291e-06
8                                      1.2430414645239659e-04
9                                      3.3592294181327830e-05
10                                     6.8519908157510252e-05
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13                                     1.3993656668089872e-05
14                                     6.9389344728498293e-06
15                                    -8.2470688083468419e-06
16                                    -6.7501624458821325e-06
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18                                     1.9325401714884389e-07
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23                                     1.7688648909024419e-05
24                                     7.5098819334962024e-06
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51                                    -3.1950049792169618e-04
52                                     1.0892337746784228e-04
53                                     4.0544127130916793e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 320
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              H      3.565842391412    8.009900830559    5.557184560322
              H      0.633772587273    7.689834560775    2.371157682826
              H      1.949537002657    4.545215253671    0.235945176565
              Cu     4.159960983382    4.411016295745    2.022944650862
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 320
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1411866042546404e-01
1                                     -1.9602419164826035e-01
2                                      1.3297762505388366e-01
3                                     -2.1274138526567032e-01
4                                     -1.4062889723536820e-01
5                                     -1.2145021463926398e-01
6                                      1.5012145406327781e-01
7                                      1.5178147701517886e-01
8                                      1.4952583016434562e-01
9                                      1.4830365686244518e-01
10                                     1.4932259072861376e-01
11                                     1.3628913827961320e-01
12                                    -4.0455111405642796e-01
13                                     2.9504492175425989e-01
14                                     2.9960974059969914e-01
15                                     1.9299553230143185e-01
16                                    -1.2353404260896861e-01
17                                     5.0707653905687522e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 320
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                                                         0

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1                                                        6
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4                                                        6
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8                                                        1
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11                                                       6
12                                                       7
13                                                       1
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15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2256269798052610e-01
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2                                     -1.4993284052683631e-01
3                                     -9.1930405026735329e-02
4                                     -1.2308422481243930e-01
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7                                      1.5417531785061778e-01
8                                      1.5952239657427780e-01
9                                      1.5798988740763142e-01
10                                     1.5438681635448426e-01
11                                    -1.8492129955642600e-01
12                                     6.5370891322880986e-02
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15                                     1.7396351215859751e-01
16                                     1.5312070056333615e-03
17                                     4.4127190696030993e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

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1                                      1.3812897157272868e+00
2                                      9.7147306593556215e-01
3                                      1.3415619870227002e+00
4                                      9.6841725514379895e-01
5                                      1.2932650795096772e+00
6                                      1.0119701028369754e+00
7                                      1.4466296113230270e+00
8                                      9.6642103579617544e-01
9                                      1.3797923580346763e+00
10                                     9.6871717925731160e-01
11                                     9.6526185677137011e-01
12                                     1.0354636140253100e+00
13                                     9.7944832473213062e-01
14                                     2.1105617085511641e-01
15                                     5.2644683506418333e-01
16                                     8.9392340092749478e-01
17                                     8.9371030516386096e-01
18                                     2.8655480903349262e-01
19                                     6.9365149863651743e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141186604254578e+00
1                                      6.1960241916482630e+00
2                                      5.8670223749461190e+00
3                                      6.2127413852656712e+00
4                                      6.1406288972353726e+00
5                                      6.1214502146392569e+00
6                                      8.4987854593672207e-01
7                                      8.4821852298482137e-01
8                                      8.5047416983565471e-01
9                                      8.5169634313755482e-01
10                                     8.5067740927138613e-01
11                                     5.8637108617203886e+00
12                                     7.4045511140564244e+00
13                                     7.0495507824574022e-01
14                                     7.0039025940030064e-01
15                                     8.0700446769856793e-01
16                                     1.1235340426089686e+00
17                                     2.8492923460943114e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1411866042545782e-01
1                                     -1.9602419164826301e-01
2                                      1.3297762505388100e-01
3                                     -2.1274138526567121e-01
4                                     -1.4062889723537264e-01
5                                     -1.2145021463925687e-01
6                                      1.5012145406327793e-01
7                                      1.5178147701517863e-01
8                                      1.4952583016434529e-01
9                                      1.4830365686244518e-01
10                                     1.4932259072861387e-01
11                                     1.3628913827961142e-01
12                                    -4.0455111405642441e-01
13                                     2.9504492175425978e-01
14                                     2.9960974059969936e-01
15                                     1.9299553230143207e-01
16                                    -1.2353404260896861e-01
17                                     5.0707653905688588e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721001654721405e+00
1                                      3.9542051251070198e+00
2                                      3.6260813632429487e+00
3                                      3.9267362532725798e+00
4                                      3.9157048690344292e+00
5                                      3.8877914229690251e+00
6                                      9.6398237780610008e-01
7                                      9.6281229109507960e-01
8                                      9.6743752754384305e-01
9                                      9.7441912104818973e-01
10                                     9.6571573532203059e-01
11                                     3.8075390721676099e+00
12                                     3.2388679001758316e+00
13                                     9.2593503567313362e-01
14                                     9.1992193288760848e-01
15                                     9.7473279277464220e-01
16                                     1.0105733424027090e+00
17                                     1.6225217716113818e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721001654721050e+00
1                                      3.9542051251072090e+00
2                                      3.6260813632428697e+00
3                                      3.9267362532724182e+00
4                                      3.9157048690343057e+00
5                                      3.8877914229689736e+00
6                                      9.6398237780608764e-01
7                                      9.6281229109506139e-01
8                                      9.6743752754389589e-01
9                                      9.7441912104819539e-01
10                                     9.6571573532199650e-01
11                                     3.8075390721675451e+00
12                                     3.2388679001757730e+00
13                                     9.2593503567314195e-01
14                                     9.1992193288760404e-01
15                                     9.7473279277464142e-01
16                                     1.0105733424026957e+00
17                                     1.6225217716113889e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 320
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670875153898346e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 320
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670875153898346e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845988319713186e+01
   &eCorr [&Type "Double"]      -3.8573585373472676e+00
   &eXC [&Type "Double"]      -9.2703346857060453e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 320
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6391544999999995e-02
   &NPoints [&Type "Integer"] 1625
   &SurfaceArea [&Type "Double"]       6.1452114243400001e+02
$End
$SCF_Timings
   &GeometryIndex 320
   &TOTAL [&Type "Double"]       6.1861980000000001e+00
   &PREP [&Type "Double"]       1.6683300000000001e+00
   &FOCK [&Type "Double"]       5.0249769999999989e+00
   &DENS [&Type "Double"]       3.6106999999999445e-02
   &ETOT [&Type "Double"]       2.4445999999999746e-02
   &POP [&Type "Double"]       2.9437329999999999e+00
   &TRAFO [&Type "Double"]       4.0084000000000231e-02
   &DIIS [&Type "Double"]       5.3212000000000259e-02
   &SOSCF [&Type "Double"]       1.2023799999999962e-01
   &XC [&Type "Double"]       9.7385799999999989e-01
   &FOCKSTART [&Type "Double"]       1.8508000000000635e-02
   &SOLV [&Type "Double"]       3.3390899999999979e-01
   &SOLV_INIT [&Type "Double"]       9.4466999999999857e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       4.1335000000001010e-02
   &INT_DENS [&Type "Double"]       4.7177999999999720e-02
   &INT_DENSIO [&Type "Double"]       8.1246510300000000e+02
   &INT_FUNC [&Type "Double"]       3.5329999999968997e-03
   &INT_POT [&Type "Double"]       5.2108000000002708e-02
   &INT_POTIO [&Type "Double"]       1.8929999999932612e-03
   &INT_SUM [&Type "Double"]       9.1290000000000315e-02
   &SPLITRIJ [&Type "Double"]       2.4867200000000000e-01
   &COSX [&Type "Double"]       3.7474559999999997e+00
$End
$VdW_Correction
   &GeometryIndex 320
   &vdW [&Type "Double"]      -3.5801196181641765e-02
$End
$Single_Point_Data
   &GeometryIndex 320
   &FinalEnergy [&Type "Double"]      -1.9671233165860162e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 320
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7079688235973562e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0197456709661665e+01
1                                      1.6816081162874141e+00
2                                     -6.1426974067115605e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7886556791119418e+01
1                                     -5.2804157520788841e-01
2                                      6.9564055554716067e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3108999185422476e+00
1                                      1.1535665410795257e+00
2                                      8.1370814876004616e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 321
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.598814353936    3.496462708556    3.073924165525
              C     -3.449389662158    4.935435084786    2.644821706405
              C     -1.181021978475    4.328881072602    3.851925959700
              C     -1.082668683067    2.242693447324    5.468372693961
              C     -3.234722511104    0.807005337584    5.891042778512
              C     -5.496326697807    1.431164890861    4.698512869927
              H     -7.352738668381    3.987994693578    2.144638849486
              H     -7.171491624969    0.306399316597    5.032086213690
              H     -3.522865290776    6.542054766684    1.378973417208
              H      0.668638714401    1.704914518741    6.382072744918
              H     -3.147797487368   -0.805244566558    7.145764535163
              C      1.020013667411    5.970287924832    3.403926704253
              N      2.843800580362    6.260362757390    5.303415395847
              H      2.646286098531    5.246387273012    6.908779229836
              H      3.569654351290    8.008836224588    5.555025923443
              H      0.636098036392    7.687235043641    2.367055693822
              H      1.928919002211    4.558793003151    0.262212121618
              Cu     4.156320469004    4.409159100642    2.022437635007
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 321
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1414403195716716e-01
1                                     -1.9673946425228195e-01
2                                      1.3367652114833639e-01
3                                     -2.1307483860114740e-01
4                                     -1.4059782307844326e-01
5                                     -1.2211016358178917e-01
6                                      1.4997137346591072e-01
7                                      1.5156778525758341e-01
8                                      1.4928155555409206e-01
9                                      1.4811221926564622e-01
10                                     1.4917116112426454e-01
11                                     1.3195574622096373e-01
12                                    -4.0666760361373644e-01
13                                     2.9480493365855065e-01
14                                     2.9925864337366059e-01
15                                     1.9335460778289448e-01
16                                    -1.1958050408360221e-01
17                                     5.1175988231617708e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 321
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2280983805617662e-01
1                                     -8.3915257607446669e-02
2                                     -1.5027268029889207e-01
3                                     -9.2378141653624013e-02
4                                     -1.2335938048379447e-01
5                                     -1.1497575060207588e-01
6                                      1.5461211786029283e-01
7                                      1.5407179482802635e-01
8                                      1.5942541859963455e-01
9                                      1.5792000715972265e-01
10                                     1.5431223672111127e-01
11                                    -1.8728249894930915e-01
12                                     6.3453063353357209e-02
13                                     1.9957831078363475e-01
14                                     2.0706164801842342e-01
15                                     1.7376399016375954e-01
16                                     7.2882200445137935e-03
17                                     4.4350674011879576e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 321
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4263057619451467e+00
1                                      1.3813787790414125e+00
2                                      9.7151138981777196e-01
3                                      1.3422421069206520e+00
4                                      9.6853887340190636e-01
5                                      1.2940967540929698e+00
6                                      1.0094347498258323e+00
7                                      1.4461914177720894e+00
8                                      9.6656521965221842e-01
9                                      1.3802521816988915e+00
10                                     9.6875703446988504e-01
11                                     9.6534907952682514e-01
12                                     1.0327505892177313e+00
13                                     9.8013229244062328e-01
14                                     2.1931549791221228e-01
15                                     5.2772645827817133e-01
16                                     8.9419354056238565e-01
17                                     8.9400691907336982e-01
18                                     2.8545585555447334e-01
19                                     6.8718664883447000e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141440319571645e+00
1                                      6.1967394642522837e+00
2                                      5.8663234788516636e+00
3                                      6.2130748386011474e+00
4                                      6.1405978230784406e+00
5                                      6.1221101635817874e+00
6                                      8.5002862653408973e-01
7                                      8.4843221474241659e-01
8                                      8.5071844444590827e-01
9                                      8.5188778073435389e-01
10                                     8.5082883887573524e-01
11                                     5.8680442537790363e+00
12                                     7.4066676036137373e+00
13                                     7.0519506634144991e-01
14                                     7.0074135662633918e-01
15                                     8.0664539221710552e-01
16                                     1.1195805040836022e+00
17                                     2.8488240117683819e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
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2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1414403195716449e-01
1                                     -1.9673946425228372e-01
2                                      1.3367652114833639e-01
3                                     -2.1307483860114740e-01
4                                     -1.4059782307844060e-01
5                                     -1.2211016358178739e-01
6                                      1.4997137346591027e-01
7                                      1.5156778525758341e-01
8                                      1.4928155555409173e-01
9                                      1.4811221926564611e-01
10                                     1.4917116112426476e-01
11                                     1.3195574622096373e-01
12                                    -4.0666760361373733e-01
13                                     2.9480493365855009e-01
14                                     2.9925864337366082e-01
15                                     1.9335460778289448e-01
16                                    -1.1958050408360221e-01
17                                     5.1175988231618064e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8720753823275924e+00
1                                      3.9549556470862299e+00
2                                      3.6229638038084495e+00
3                                      3.9267840195381298e+00
4                                      3.9155515674130985e+00
5                                      3.8879105083807488e+00
6                                      9.6399501715757685e-01
7                                      9.6286773699784067e-01
8                                      9.6746212540611887e-01
9                                      9.7452063474726081e-01
10                                     9.6573504157337142e-01
11                                     3.8121454311489371e+00
12                                     3.2350831253343149e+00
13                                     9.2608035299343339e-01
14                                     9.2008209767920901e-01
15                                     9.7463955725211582e-01
16                                     1.0113179958595933e+00
17                                     1.6145453830156598e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8720753823276306e+00
1                                      3.9549556470862113e+00
2                                      3.6229638038083118e+00
3                                      3.9267840195382036e+00
4                                      3.9155515674133774e+00
5                                      3.8879105083806538e+00
6                                      9.6399501715757618e-01
7                                      9.6286773699779316e-01
8                                      9.6746212540611809e-01
9                                      9.7452063474729544e-01
10                                     9.6573504157346279e-01
11                                     3.8121454311488483e+00
12                                     3.2350831253343344e+00
13                                     9.2608035299344293e-01
14                                     9.2008209767922011e-01
15                                     9.7463955725211049e-01
16                                     1.0113179958596128e+00
17                                     1.6145453830156598e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 321
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670870865969000e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 321
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670870865969000e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847602709514447e+01
   &eCorr [&Type "Double"]      -3.8575508375914938e+00
   &eXC [&Type "Double"]      -9.2705153547105937e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 321
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6381892999999996e-02
   &NPoints [&Type "Integer"] 1624
   &SurfaceArea [&Type "Double"]       6.1407104534899997e+02
$End
$SCF_Timings
   &GeometryIndex 321
   &TOTAL [&Type "Double"]       1.1617547000000000e+01
   &PREP [&Type "Double"]       1.5201290000000001e+00
   &FOCK [&Type "Double"]       9.5363310000000006e+00
   &DENS [&Type "Double"]       1.1875599999999764e-01
   &ETOT [&Type "Double"]       6.7759000000000125e-02
   &POP [&Type "Double"]       9.2257900000000070e-01
   &TRAFO [&Type "Double"]       4.1957000000000022e-02
   &DIIS [&Type "Double"]       5.0702999999999943e-02
   &SOSCF [&Type "Double"]       4.3062700000000032e-01
   &XC [&Type "Double"]       1.9769730000000019e+00
   &FOCKSTART [&Type "Double"]       4.1099000000001773e-02
   &SOLV [&Type "Double"]       1.0849960000000007e+00
   &SOLV_INIT [&Type "Double"]       1.2273399999999990e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       8.9137000000000466e-02
   &INT_DENS [&Type "Double"]       8.5666999999986615e-02
   &INT_DENSIO [&Type "Double"]       3.0224809650000002e+03
   &INT_FUNC [&Type "Double"]       8.4779999999957667e-03
   &INT_POT [&Type "Double"]       8.3685000000000009e-02
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$SCF_Timings
   &GeometryIndex 324
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$VdW_Correction
   &GeometryIndex 324
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$End
$Single_Point_Data
   &GeometryIndex 324
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$End
$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
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              N      2.839853208232    6.262128466543    5.300509676567
              H      2.630813208822    5.252647890139    6.907180216233
              H      3.553613154922    8.015034145352    5.555122268972
              H      0.635139122901    7.686462378537    2.363165364493
              H      1.951488500758    4.543884404983    0.264652746128
              Cu     4.180926229049    4.404882032317    2.033407871149
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$SCF_Energy
   &GeometryIndex 325
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670871246599036e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

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$DFT_Energy
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$SCF_Timings
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   &INT_SUM [&Type "Double"]       7.9745000000000843e-02
   &SPLITRIJ [&Type "Double"]       6.3535900000000001e-01
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$End
$VdW_Correction
   &GeometryIndex 325
   &vdW [&Type "Double"]      -3.5796862013455291e-02
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$Single_Point_Data
   &GeometryIndex 325
   &FinalEnergy [&Type "Double"]      -1.9671229215219171e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
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$Geometry
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              H      1.950772620051    4.545354228872    0.265108314522
              Cu     4.182565955113    4.403529585003    2.033566109657
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$SCF_Mulliken_Population_Analysis
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0                                                        6
1                                                        6
2                                                        6
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5                                                        6
6                                                        1
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9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
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15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1398427774200393e-01
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4                                     -1.4071128580722192e-01
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6                                      1.4999974504060742e-01
7                                      1.5159673118919592e-01
8                                      1.4931577227783954e-01
9                                      1.4851076261499574e-01
10                                     1.4918372684774894e-01
11                                     1.4497748559480961e-01
12                                    -4.1002034294815104e-01
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14                                     2.9889149653468572e-01
15                                     1.9385225236016690e-01
16                                    -1.1879046437706076e-01
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   &Method [&Type "String"] "SCF"
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$SCF_Loewdin_Population_Analysis
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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   &Method [&Type "String"] "SCF"
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$SCF_Mayer_Population_Analysis
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   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
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3                                      1.3429009768519531e+00
4                                      9.6843463967765320e-01
5                                      1.2941077945644401e+00
6                                      1.0138178763663319e+00
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8                                      9.6633482102225010e-01
9                                      1.3799571756317031e+00
10                                     9.6878821455866915e-01
11                                     9.6539326017903804e-01
12                                     1.0292025103121605e+00
13                                     9.7968032676342542e-01
14                                     2.1599081831103101e-01
15                                     5.1697569102982555e-01
16                                     8.9446146696103856e-01
17                                     8.9418726739824550e-01
18                                     2.8750763706763927e-01
19                                     6.8495010024268543e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139842777420057e+00
1                                      6.1970085497623852e+00
2                                      5.8742155930313427e+00
3                                      6.2120507580034916e+00
4                                      6.1407112858072193e+00
5                                      6.1219981828647114e+00
6                                      8.5000025495939280e-01
7                                      8.4840326881080408e-01
8                                      8.5068422772216112e-01
9                                      8.5148923738500426e-01
10                                     8.5081627315225061e-01
11                                     5.8550225144051922e+00
12                                     7.4100203429481510e+00
13                                     7.0555443540243834e-01
14                                     7.0110850346531439e-01
15                                     8.0614774763983288e-01
16                                     1.1187904643770608e+00
17                                     2.8491994082521863e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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5                                      6.0000000000000000e+00
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8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1398427774200570e-01
1                                     -1.9700854976238524e-01
2                                      1.2578440696865734e-01
3                                     -2.1205075800349160e-01
4                                     -1.4071128580721926e-01
5                                     -1.2199818286471142e-01
6                                      1.4999974504060720e-01
7                                      1.5159673118919592e-01
8                                      1.4931577227783888e-01
9                                      1.4851076261499574e-01
10                                     1.4918372684774939e-01
11                                     1.4497748559480783e-01
12                                    -4.1002034294815104e-01
13                                     2.9444556459756166e-01
14                                     2.9889149653468561e-01
15                                     1.9385225236016712e-01
16                                    -1.1879046437706076e-01
17                                     5.0800591747813684e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8717687129814760e+00
1                                      3.9547694608688513e+00
2                                      3.6388919846924166e+00
3                                      3.9250458406830386e+00
4                                      3.9157665130394985e+00
5                                      3.8878994669302749e+00
6                                      9.6399455810803325e-01
7                                      9.6286780190888910e-01
8                                      9.6751829166389847e-01
9                                      9.7448699301398489e-01
10                                     9.6574709665278857e-01
11                                     3.7965267365524635e+00
12                                     3.2346233049251687e+00
13                                     9.2633659695538506e-01
14                                     9.2037997613285871e-01
15                                     9.7300378818275313e-01
16                                     1.0110991842212398e+00
17                                     1.6072501795308654e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8717687129815763e+00
1                                      3.9547694608690414e+00
2                                      3.6388919846928074e+00
3                                      3.9250458406830457e+00
4                                      3.9157665130393964e+00
5                                      3.8878994669304010e+00
6                                      9.6399455810801959e-01
7                                      9.6286780190889276e-01
8                                      9.6751829166390879e-01
9                                      9.7448699301394925e-01
10                                     9.6574709665276792e-01
11                                     3.7965267365527389e+00
12                                     3.2346233049253641e+00
13                                     9.2633659695540604e-01
14                                     9.2037997613286260e-01
15                                     9.7300378818281286e-01
16                                     1.0110991842212593e+00
17                                     1.6072501795308227e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 326
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670871268302592e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 326
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670871268302592e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8846749706166008e+01
   &eCorr [&Type "Double"]      -3.8573745167835201e+00
   &eXC [&Type "Double"]      -9.2704124222949531e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 326
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6256271000000004e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1429591151499994e+02
$End
$SCF_Timings
   &GeometryIndex 326
   &TOTAL [&Type "Double"]       1.0832886000000000e+01
   &PREP [&Type "Double"]       1.5371200000000000e+00
   &FOCK [&Type "Double"]       8.9566160000000004e+00
   &DENS [&Type "Double"]       1.1273200000000116e-01
   &ETOT [&Type "Double"]       2.3949999999999916e-01
   &POP [&Type "Double"]       9.5320900000000108e-01
   &TRAFO [&Type "Double"]       3.8483000000001155e-02
   &DIIS [&Type "Double"]       5.7412999999999936e-02
   &SOSCF [&Type "Double"]       4.2143099999999922e-01
   &XC [&Type "Double"]       1.7832889999999995e+00
   &FOCKSTART [&Type "Double"]       3.9120000000001376e-02
   &SOLV [&Type "Double"]       8.2430399999999926e-01
   &SOLV_INIT [&Type "Double"]       1.1610399999999998e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.1918599999999602e-01
   &INT_DENS [&Type "Double"]       1.1209500000000094e-01
   &INT_DENSIO [&Type "Double"]       2.7358684199999998e+03
   &INT_FUNC [&Type "Double"]       1.0600999999989646e-02
   &INT_POT [&Type "Double"]       1.0403600000000424e-01
   &INT_POTIO [&Type "Double"]       4.0980000000012673e-03
   &INT_SUM [&Type "Double"]       1.2450000000003847e-03
   &SPLITRIJ [&Type "Double"]       5.5673100000000031e-01
   &COSX [&Type "Double"]       5.1849179999999970e+00
$End
$VdW_Correction
   &GeometryIndex 326
   &vdW [&Type "Double"]      -3.5795300873313785e-02
$End
$Single_Point_Data
   &GeometryIndex 326
   &FinalEnergy [&Type "Double"]      -1.9671229221311326e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 326
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7025076811012583e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0293257045672348e+01
1                                      1.6465562913949003e+00
2                                     -6.1517007056363830e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7974984870721716e+01
1                                     -4.9655740549681937e-01
2                                      6.9305873801238462e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3182721749506321e+00
1                                      1.1499988858980810e+00
2                                      7.7888667448746318e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 327
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.601334075632    3.499544881845    3.078394894579
              C     -3.451522907727    4.937183499867    2.645651027328
              C     -1.180879738562    4.327258029432    3.846325949639
              C     -1.080783834778    2.239722714672    5.460632386333
              C     -3.233165096469    0.805529727605    5.887314121792
              C     -5.497015002321    1.432619476636    4.700692690086
              H     -7.356967818537    3.993564329971    2.153632103356
              H     -7.172349096910    0.308904291172    5.036990961840
              H     -3.526796673942    6.545236270254    1.381695235715
              H      0.672449232140    1.699503803483    6.369227059617
              H     -3.144543732699   -0.807995733794    7.140301225924
              C      1.023029255555    5.965298659996    3.392984615789
              N      2.843815917989    6.261029040681    5.298876992758
              H      2.635065361490    5.253540719551    6.906897066963
              H      3.557241551395    8.014245937652    5.552657605834
              H      0.636339689836    7.683001982372    2.358352241185
              H      1.930373900446    4.558968109088    0.291383812331
              Cu     4.178937030287    4.401666857529    2.032978647253
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 327
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1417722122072593e-01
1                                     -1.9757767018286465e-01
2                                      1.2625861448849296e-01
3                                     -2.1220973917246067e-01
4                                     -1.4081628880780350e-01
5                                     -1.2242999214346817e-01
6                                      1.4983066778332366e-01
7                                      1.5140300214441438e-01
8                                      1.4909258320929886e-01
9                                      1.4832664086356029e-01
10                                     1.4901316556511202e-01
11                                     1.4037365205170538e-01
12                                    -4.1216970475221970e-01
13                                     2.9421498823398717e-01
14                                     2.9854792418420106e-01
15                                     1.9424739740699537e-01
16                                    -1.1478171846386176e-01
17                                     5.1285369881205511e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 327
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2299597720869304e-01
1                                     -8.4493417093209899e-02
2                                     -1.5079487837877448e-01
3                                     -9.2881610961967453e-02
4                                     -1.2355194416559989e-01
5                                     -1.1543529665098529e-01
6                                      1.5454210571646643e-01
7                                      1.5399385812381394e-01
8                                      1.5930584642249412e-01
9                                      1.5792879238997570e-01
10                                     1.5424491437976773e-01
11                                    -1.8727837173704120e-01
12                                     6.0497930154125967e-02
13                                     1.9915439115091382e-01
14                                     2.0654143871831732e-01
15                                     1.7329487977372660e-01
16                                     1.4050746218630339e-02
17                                     4.4387659314773131e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 327
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4259991808583770e+00
1                                      1.3817508192326855e+00
2                                      9.7154010464750784e-01
3                                      1.3436188719837137e+00
4                                      9.6848966681651705e-01
5                                      1.2948680706510249e+00
6                                      1.0114134050032322e+00
7                                      1.4460987482298746e+00
8                                      9.6649959309450673e-01
9                                      1.3804238127902890e+00
10                                     9.6887256945886291e-01
11                                     9.6542062610110180e-01
12                                     1.0265174855928498e+00
13                                     9.8033456970764976e-01
14                                     2.2456971109408219e-01
15                                     5.1806062664530428e-01
16                                     8.9472161087265678e-01
17                                     8.9446733856542404e-01
18                                     2.8635118522836772e-01
19                                     6.7817360232580026e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1141772212207304e+00
1                                      6.1975776701828691e+00
2                                      5.8737413855115026e+00
3                                      6.2122097391724642e+00
4                                      6.1408162888077973e+00
5                                      6.1224299921434691e+00
6                                      8.5016933221667679e-01
7                                      8.4859699785558562e-01
8                                      8.5090741679070103e-01
9                                      8.5167335913643982e-01
10                                     8.5098683443488765e-01
11                                     5.8596263479482964e+00
12                                     7.4121697047522215e+00
13                                     7.0578501176601249e-01
14                                     7.0145207581579860e-01
15                                     8.0575260259300441e-01
16                                     1.1147817184638611e+00
17                                     2.8487146301187991e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1417722122073037e-01
1                                     -1.9757767018286909e-01
2                                      1.2625861448849740e-01
3                                     -2.1220973917246422e-01
4                                     -1.4081628880779729e-01
5                                     -1.2242999214346906e-01
6                                      1.4983066778332321e-01
7                                      1.5140300214441438e-01
8                                      1.4909258320929897e-01
9                                      1.4832664086356018e-01
10                                     1.4901316556511235e-01
11                                     1.4037365205170360e-01
12                                    -4.1216970475222148e-01
13                                     2.9421498823398751e-01
14                                     2.9854792418420140e-01
15                                     1.9424739740699559e-01
16                                    -1.1478171846386109e-01
17                                     5.1285369881200893e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8720522335460039e+00
1                                      3.9554737750470332e+00
2                                      3.6361677907019541e+00
3                                      3.9247805704642591e+00
4                                      3.9157381120066752e+00
5                                      3.8879322924105715e+00
6                                      9.6402340369950479e-01
7                                      9.6290959146215849e-01
8                                      9.6754406569064044e-01
9                                      9.7457278244593526e-01
10                                     9.6578201040029577e-01
11                                     3.8014684283815461e+00
12                                     3.2307111890359295e+00
13                                     9.2646992517037874e-01
14                                     9.2052976217153215e-01
15                                     9.7288556458362530e-01
16                                     1.0118323413149195e+00
17                                     1.5986853951382400e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8720522335458796e+00
1                                      3.9554737750471887e+00
2                                      3.6361677907020695e+00
3                                      3.9247805704642973e+00
4                                      3.9157381120066459e+00
5                                      3.8879322924107012e+00
6                                      9.6402340369944817e-01
7                                      9.6290959146218991e-01
8                                      9.6754406569070517e-01
9                                      9.7457278244593848e-01
10                                     9.6578201040029066e-01
11                                     3.8014684283816766e+00
12                                     3.2307111890359614e+00
13                                     9.2646992517038151e-01
14                                     9.2052976217151539e-01
15                                     9.7288556458365649e-01
16                                     1.0118323413149248e+00
17                                     1.5986853951382543e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 327
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670868326927391e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 327
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670868326927391e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848276819318784e+01
   &eCorr [&Type "Double"]      -3.8575671919788741e+00
   &eXC [&Type "Double"]      -9.2705844011297657e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 327
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6247788000000001e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1386183519999997e+02
$End
$SCF_Timings
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              Cu     4.197459952936    4.399422438726    2.041287131381
$End
$SCF_Energy
   &GeometryIndex 330
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670868717239416e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 330
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670868717239416e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847834828022712e+01
   &eCorr [&Type "Double"]      -3.8574754766033457e+00
   &eXC [&Type "Double"]      -9.2705310304626053e+01
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$End
$Solvation_Details
   &GeometryIndex 330
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6206201000000005e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1397769190199995e+02
$End
$SCF_Timings
   &GeometryIndex 330
   &TOTAL [&Type "Double"]       9.7562079999999991e+00
   &PREP [&Type "Double"]       1.6011620000000000e+00
   &FOCK [&Type "Double"]       8.0383859999999991e+00
   &DENS [&Type "Double"]       8.9156000000000901e-02
   &ETOT [&Type "Double"]       3.0551700000000004e-01
   &TRAFO [&Type "Double"]       4.5368999999999104e-02
   &DIIS [&Type "Double"]       5.2785999999999778e-02
   &SOSCF [&Type "Double"]       2.6175799999999816e-01
   &XC [&Type "Double"]       1.6868540000000012e+00
   &FOCKSTART [&Type "Double"]       2.5013999999999648e-02
   &SOLV [&Type "Double"]       7.8710000000000102e-01
   &SOLV_INIT [&Type "Double"]       1.0464000000000007e-01
   &INT_BF [&Type "Double"]       6.7456000000004845e-02
   &INT_DENS [&Type "Double"]       7.0055000000006196e-02
   &INT_DENSIO [&Type "Double"]       1.9991040229999996e+03
   &INT_FUNC [&Type "Double"]       6.2389999999954426e-03
   &INT_POT [&Type "Double"]       6.7881999999997777e-02
   &INT_POTIO [&Type "Double"]       3.3590000000018883e-03
   &INT_SUM [&Type "Double"]       9.5697999999998284e-02
   &SPLITRIJ [&Type "Double"]       4.3926399999999921e-01
   &COSX [&Type "Double"]       4.9186899999999998e+00
$End
$VdW_Correction
   &GeometryIndex 330
   &vdW [&Type "Double"]      -3.5796827364711188e-02
$End
$Single_Point_Data
   &GeometryIndex 330
   &FinalEnergy [&Type "Double"]      -1.9671226685513063e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 330
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0102625954939392e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.5515189222473861e-05
1                                      4.8511767064853933e-06
2                                     -1.3922677694167487e-05
3                                     -6.4717040588604469e-06
4                                     -5.2795227806097579e-05
5                                      2.6732534573879020e-05
6                                     -1.7093091603297345e-04
7                                     -6.7991604071228118e-05
8                                      2.0978875238996322e-04
9                                      1.0040212558257351e-05
10                                     7.5683210873323252e-05
11                                    -4.0666770245796798e-05
12                                    -6.7771556031095352e-05
13                                     6.0610876290894994e-06
14                                    -7.2908214802066597e-06
15                                     2.8511957922003274e-06
16                                    -1.6046509677156438e-05
17                                     3.3685103377214992e-05
18                                    -3.2712987948291055e-06
19                                     1.5432794226926343e-06
20                                    -2.3437086158070925e-06
21                                    -9.3788172043750967e-06
22                                     1.7667216759423472e-05
23                                     1.6944782246273940e-05
24                                     1.0503351459771772e-05
25                                    -1.5472132081939560e-06
26                                    -9.8318103263223401e-06
27                                    -5.1887035039466445e-06
28                                     1.4893912159042724e-05
29                                     2.1665904452782556e-05
30                                    -1.6818212219229949e-05
31                                     1.7162290738837800e-05
32                                     2.4673643402841244e-05
33                                     2.5893071537131840e-03
34                                    -2.9581820902305745e-03
35                                    -6.3707947706630984e-03
36                                    -2.0314790987404512e-04
37                                     5.3018304384427005e-05
38                                     9.3366477844350541e-05
39                                    -7.5228777706982898e-07
40                                    -5.9345303873005543e-06
41                                    -5.0946610629607977e-05
42                                     1.5958956050598957e-05
43                                    -2.8272058897133674e-05
44                                    -8.0128522940215656e-05
45                                     1.9144835760156548e-05
46                                     9.6422740427770290e-05
47                                     1.4836672071582836e-04
48                                    -1.3868464074660073e-03
49                                     2.5803720727389104e-03
50                                     6.0453730386634107e-03
51                                    -7.9274326201578304e-04
52                                     2.6309360673027523e-04
53                                    -4.4671423886999753e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 331
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.605216926390    3.503595274586    3.085296822319
              C     -3.455398800450    4.940592298785    2.649408656412
              C     -1.182085478075    4.327113956718    3.842681259727
              C     -1.079492564110    2.237208593958    5.453290554316
              C     -3.231845337555    0.803687898749    5.883514372729
              C     -5.498323070698    1.433928969771    4.703854515912
              H     -7.362866485084    4.000407836236    2.165817060504
              H     -7.173468555771    0.310649462807    5.042490916915
              H     -3.533097274008    6.550960071447    1.388510919852
              H      0.675913646066    1.694277667820    6.356135633276
              H     -3.140844867635   -0.811967655753    7.133619969233
              C      1.025237392831    5.962086044789    3.383802554492
              N      2.839917207373    6.262860403157    5.295741286026
              H      2.618976404465    5.260279887553    6.905145371518
              H      3.540628729697    8.020675260857    5.552465816157
              H      0.635341702119    7.682142692275    2.354096319399
              H      1.953871032465    4.543164395149    0.294260901989
              Cu     4.204647206320    4.397159539110    2.044855707546
$End
$SCF_Energy
   &GeometryIndex 331
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670868682276605e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 331
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670868682276605e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847485734669633e+01
   &eCorr [&Type "Double"]      -3.8574098521053024e+00
   &eXC [&Type "Double"]      -9.2704895586774938e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 331
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6144965999999998e-02
   &NPoints [&Type "Integer"] 1634
   &SurfaceArea [&Type "Double"]       6.1406368779200000e+02
$End
$SCF_Timings
   &GeometryIndex 331
   &TOTAL [&Type "Double"]       1.5670767999999999e+01
   &PREP [&Type "Double"]       2.2331409999999998e+00
   &FOCK [&Type "Double"]       1.4052586999999997e+01
   &DENS [&Type "Double"]       1.0329300000000252e-01
   &ETOT [&Type "Double"]       2.2212399999999999e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.1530000000001621e-02
   &DIIS [&Type "Double"]       5.2597999999999701e-02
   &SOSCF [&Type "Double"]       3.7239600000000017e-01
   &XC [&Type "Double"]       5.9471309999999971e+00
   &FOCKSTART [&Type "Double"]       3.0532999999997479e-02
   &SOLV [&Type "Double"]       1.6287870000000026e+00
   &SOLV_INIT [&Type "Double"]       9.5203000000000149e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.6722000000013733e-02
   &INT_DENS [&Type "Double"]       8.6754999999994364e-02
   &INT_DENSIO [&Type "Double"]       4.0913709699999999e+03
   &INT_FUNC [&Type "Double"]       8.0190000000106565e-03
   &INT_POT [&Type "Double"]       7.9290999999967138e-02
   &INT_POTIO [&Type "Double"]       1.1390000000026657e-02
   &INT_SUM [&Type "Double"]       8.1791999999996534e-02
   &SPLITRIJ [&Type "Double"]       5.5697399999999986e-01
   &COSX [&Type "Double"]       5.3711120000000001e+00
$End
$VdW_Correction
   &GeometryIndex 331
   &vdW [&Type "Double"]      -3.5789768622426749e-02
$End
$Single_Point_Data
   &GeometryIndex 331
   &FinalEnergy [&Type "Double"]      -1.9671226579962829e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 331
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.6746041989526771e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      5.9534945988328663e-06
1                                      9.3284672114783096e-06
2                                     -9.7110548912559581e-06
3                                      2.2459703381182031e-05
4                                     -3.6294863166033700e-05
5                                      3.0811382024202271e-05
6                                     -2.7830115272435281e-04
7                                      7.9725208530104046e-06
8                                      1.4272652737032688e-04
9                                      3.7998178694356104e-05
10                                     7.4098395579182510e-05
11                                    -4.6635925581827711e-05
12                                    -5.1161554391363498e-05
13                                     9.8213784786747513e-06
14                                     2.8475722054772229e-06
15                                    -7.6797820401595918e-06
16                                    -1.5071391236003655e-05
17                                     3.4403210719150058e-05
18                                    -6.7559550489247090e-07
19                                     2.0139093644158771e-06
20                                    -6.6341820487951920e-06
21                                    -4.5583970978983388e-06
22                                     1.7074266671905322e-05
23                                     1.2978822702366874e-05
24                                     6.7385477994926456e-06
25                                    -4.4240558383020780e-06
26                                    -1.3788972386580229e-05
27                                    -1.0648154083990518e-05
28                                     2.9883543878627978e-06
29                                     2.3425340207569026e-05
30                                    -7.9950280272916612e-06
31                                     2.0010674567441178e-05
32                                     2.4579969162717388e-05
33                                     2.2444930699818144e-03
34                                    -2.8633557866299540e-03
35                                    -6.2159074989156012e-03
36                                     5.4015013284877298e-05
37                                     8.1858440583892857e-05
38                                     2.0590413918531835e-04
39                                    -1.9342680240598650e-05
40                                    -1.0058938119976847e-05
41                                    -2.9122695080611419e-05
42                                     1.0053167940600276e-06
43                                    -8.4923866656451126e-06
44                                    -4.9622567455703608e-05
45                                    -1.2042041411263679e-04
46                                     7.4748528000309080e-05
47                                     1.4880042579701872e-04
48                                    -1.5227059194762326e-03
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50                                     5.7200802379869173e-03
51                                    -3.4917448036060421e-04
52                                     1.2104673566417223e-04
53                                     2.4865270264936516e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 332
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.605240873576    3.503750590949    3.085319030302
              C     -3.455435480902    4.940828180401    2.649543042720
              C     -1.182150167877    4.327097104436    3.842821838627
              C     -1.079527710858    2.236959220800    5.453348689587
              C     -3.231839071474    0.803505196181    5.883424785262
              C     -5.498313233578    1.433988138163    4.703709402028
              H     -7.362866469265    4.000579106671    2.165829096207
              H     -7.173496602689    0.310715757186    5.042236131464
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              H      0.675954844642    1.693945611350    6.355980308833
              H     -3.140920816237   -0.812275295782    7.133371222170
              C      1.024282779650    5.962374348184    3.384766314418
              N      2.840839293475    6.262789324647    5.295159327324
              H      2.619399648029    5.261174654341    6.905167416689
              H      3.540272198357    8.021140472259    5.552079350282
              H      0.634206195511    7.681184014693    2.353159251032
              H      1.953266328406    4.544164213852    0.295003144074
              Cu     4.206589814423    4.395640051781    2.045327190703
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 332
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1400571991497443e-01
1                                     -1.9798806866451457e-01
2                                      1.1821590040627949e-01
3                                     -2.1110111427456513e-01
4                                     -1.4089754675793031e-01
5                                     -1.2232303949985024e-01
6                                      1.4986957141734059e-01
7                                      1.5145398115761910e-01
8                                      1.4913004595776924e-01
9                                      1.4873838476230672e-01
10                                     1.4904361227730645e-01
11                                     1.5384094737176213e-01
12                                    -4.1576941428185421e-01
13                                     2.9383419625602580e-01
14                                     2.9815591464028657e-01
15                                     1.9478154871403741e-01
16                                    -1.1392359965964971e-01
17                                     5.0894440009270525e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 332
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2294257305600276e-01
1                                     -8.4578961315257217e-02
2                                     -1.5102563779994593e-01
3                                     -9.2913857022836943e-02
4                                     -1.2348109196010526e-01
5                                     -1.1532707938417275e-01
6                                      1.5455570329182766e-01
7                                      1.5402677135006726e-01
8                                      1.5928873165434843e-01
9                                      1.5801892987325827e-01
10                                     1.5425829172110506e-01
11                                    -1.8452189481983172e-01
12                                     5.9384083960481782e-02
13                                     1.9903397267297107e-01
14                                     2.0637990648035121e-01
15                                     1.7300357760379337e-01
16                                     1.5011118296203829e-02
17                                     4.4183000845379539e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 332
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4255107691009716e+00
1                                      1.3820121914092911e+00
2                                      9.7151376103344500e-01
3                                      1.3442368323722620e+00
4                                      9.6841796314400352e-01
5                                      1.2947469306392618e+00
6                                      1.0158657632897774e+00
7                                      1.4465390669348268e+00
8                                      9.6630199643466108e-01
9                                      1.3801832016453903e+00
10                                     9.6886512138194159e-01
11                                     9.6542705761965697e-01
12                                     1.0225995260899439e+00
13                                     9.7979457212449994e-01
14                                     2.2132718890060626e-01
15                                     5.0681091294255631e-01
16                                     8.9499125910562016e-01
17                                     8.9466880883246436e-01
18                                     2.8860355323961456e-01
19                                     6.7563349173517628e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1140057199149780e+00
1                                      6.1979880686645137e+00
2                                      5.8817840995937178e+00
3                                      6.2111011142745625e+00
4                                      6.1408975467579285e+00
5                                      6.1223230394998529e+00
6                                      8.5013042858265941e-01
7                                      8.4854601884238079e-01
8                                      8.5086995404223031e-01
9                                      8.5126161523769339e-01
10                                     8.5095638772269333e-01
11                                     5.8461590526282343e+00
12                                     7.4157694142818533e+00
13                                     7.0616580374397442e-01
14                                     7.0184408535971321e-01
15                                     8.0521845128596214e-01
16                                     1.1139235996596497e+00
17                                     2.8491055599907302e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
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7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1400571991497799e-01
1                                     -1.9798806866451368e-01
2                                      1.1821590040628216e-01
3                                     -2.1110111427456246e-01
4                                     -1.4089754675792854e-01
5                                     -1.2232303949985290e-01
6                                      1.4986957141734059e-01
7                                      1.5145398115761921e-01
8                                      1.4913004595776969e-01
9                                      1.4873838476230661e-01
10                                     1.4904361227730667e-01
11                                     1.5384094737176568e-01
12                                    -4.1576941428185332e-01
13                                     2.9383419625602558e-01
14                                     2.9815591464028679e-01
15                                     1.9478154871403786e-01
16                                    -1.1392359965964971e-01
17                                     5.0894440009269815e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8717111657963112e+00
1                                      3.9552532303085268e+00
2                                      3.6523531411339398e+00
3                                      3.9228656060420706e+00
4                                      3.9160109461880372e+00
5                                      3.8880184030272149e+00
6                                      9.6402061377853843e-01
7                                      9.6290696276033250e-01
8                                      9.6760104776199185e-01
9                                      9.7454713462712483e-01
10                                     9.6578697333189867e-01
11                                     3.7849680903428302e+00
12                                     3.2300279736749538e+00
13                                     9.2674170697782343e-01
14                                     9.2084325293063185e-01
15                                     9.7117821958511863e-01
16                                     1.0115935113539485e+00
17                                     1.5909028843140121e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8717111657964116e+00
1                                      3.9552532303082950e+00
2                                      3.6523531411337844e+00
3                                      3.9228656060420253e+00
4                                      3.9160109461880612e+00
5                                      3.8880184030273330e+00
6                                      9.6402061377854498e-01
7                                      9.6290696276032950e-01
8                                      9.6760104776196332e-01
9                                      9.7454713462709575e-01
10                                     9.6578697333188523e-01
11                                     3.7849680903428533e+00
12                                     3.2300279736750852e+00
13                                     9.2674170697783809e-01
14                                     9.2084325293063674e-01
15                                     9.7117821958513817e-01
16                                     1.0115935113539520e+00
17                                     1.5909028843139268e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 332
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670868705469270e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 332
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670868705469270e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847404596227562e+01
   &eCorr [&Type "Double"]      -3.8573828212910080e+00
   &eXC [&Type "Double"]      -9.2704787417518574e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 332
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6108633999999998e-02
   &NPoints [&Type "Integer"] 1635
   &SurfaceArea [&Type "Double"]       6.1409892611500004e+02
$End
$SCF_Timings
   &GeometryIndex 332
   &TOTAL [&Type "Double"]       1.3787534000000001e+01
   &PREP [&Type "Double"]       1.6433380000000000e+00
   &FOCK [&Type "Double"]       1.0261784000000000e+01
   &DENS [&Type "Double"]       1.0634100000000224e-01
   &ETOT [&Type "Double"]       5.2007400000000104e-01
   &POP [&Type "Double"]       1.2775010000000009e+00
   &TRAFO [&Type "Double"]       4.5103000000001003e-02
   &DIIS [&Type "Double"]       5.5459000000000369e-02
   &SOSCF [&Type "Double"]       3.6754600000000037e-01
   &XC [&Type "Double"]       2.0358199999999984e+00
   &FOCKSTART [&Type "Double"]       4.0862999999999650e-02
   &SOLV [&Type "Double"]       1.5657960000000011e+00
   &SOLV_INIT [&Type "Double"]       1.1090700000000009e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.0438100000000183e-01
   &INT_DENS [&Type "Double"]       9.9530999999992709e-02
   &INT_DENSIO [&Type "Double"]       2.9232646559999998e+03
   &INT_FUNC [&Type "Double"]       9.1809999999954428e-03
   &INT_POT [&Type "Double"]       9.3445000000011103e-02
   &INT_POTIO [&Type "Double"]       4.4349999999968581e-03
   &INT_SUM [&Type "Double"]       2.1906600000000109e-01
   &SPLITRIJ [&Type "Double"]       5.4411999999999749e-01
   &COSX [&Type "Double"]       5.8932550000000035e+00
$End
$VdW_Correction
   &GeometryIndex 332
   &vdW [&Type "Double"]      -3.5788124445340838e-02
$End
$Single_Point_Data
   &GeometryIndex 332
   &FinalEnergy [&Type "Double"]      -1.9671226586713724e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 332
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6961603137959607e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0392829705572844e+01
1                                      1.6100469283727821e+00
2                                     -6.1571475770147224e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8068524995360089e+01
1                                     -4.6382731709291214e-01
2                                      6.9008334344092015e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3243047102127541e+00
1                                      1.1462196112798699e+00
2                                      7.4368585739447912e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 333
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.604104920267    3.502916608930    3.083298226604
              C     -3.453950109927    4.939248490246    2.646786881656
              C     -1.180878271230    4.325735555809    3.840584960241
              C     -1.078836066161    2.236574011695    5.452416176091
              C     -3.231495568159    0.803862574611    5.883225081621
              C     -5.497747746433    1.434122543100    4.702964460766
              H     -7.361558439401    3.999574767909    2.163387315366
              H     -7.173204484182    0.311431581278    5.042067657185
              H     -3.531199528926    6.548930557619    1.384999606861
              H      0.676461360913    1.693730361238    6.355510087768
              H     -3.141023665167   -0.811166587521    7.134175214059
              C      1.025938742309    5.960264560553    3.381708220497
              N      2.843861135378    6.261864074257    5.294043939576
              H      2.623042823603    5.261477881432    6.904901744532
              H      3.544064177340    8.020063101312    5.549908467298
              H      0.636471343063    7.678598124415    2.349077551677
              H      1.933080539964    4.557823684797    0.321275604810
              Cu     4.202972638843    4.393770706334    2.044657441715
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 333
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1409564051782972e-01
1                                     -1.9859572102696710e-01
2                                      1.1864516534359382e-01
3                                     -2.1133421806598651e-01
4                                     -1.4091780102318552e-01
5                                     -1.2291930346839308e-01
6                                      1.4970886035390651e-01
7                                      1.5123674807987220e-01
8                                      1.4889263199550318e-01
9                                      1.4855584746935380e-01
10                                     1.4889446304568299e-01
11                                     1.4929714561400687e-01
12                                    -4.1795718434598417e-01
13                                     2.9359848738338745e-01
14                                     2.9780947129238977e-01
15                                     1.9514813916122775e-01
16                                    -1.0976740612528579e-01
17                                     5.1380031483514799e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 333
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2318214464448385e-01
1                                     -8.5085710708991513e-02
2                                     -1.5133817956640705e-01
3                                     -9.3381937959234662e-02
4                                     -1.2374355523062786e-01
5                                     -1.1590396751862908e-01
6                                      1.5447674668670497e-01
7                                      1.5392135494138726e-01
8                                      1.5918813540606891e-01
9                                      1.5794957850382629e-01
10                                     1.5418301972285675e-01
11                                    -1.8714955849553583e-01
12                                     5.7435215777934978e-02
13                                     1.9872887757731206e-01
14                                     2.0601368309020807e-01
15                                     1.7282159835085797e-01
16                                     2.0978174154600238e-02
17                                     4.4408866991257412e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 333
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4256040101877363e+00
1                                      1.3821045790721698e+00
2                                      9.7155731341582585e-01
3                                      1.3449921690539184e+00
4                                      9.6848188054652085e-01
5                                      1.2955773321247179e+00
6                                      1.0135861421068566e+00
7                                      1.4461301707410708e+00
8                                      9.6643728297636167e-01
9                                      1.3806384213049121e+00
10                                     9.6890784050376899e-01
11                                     9.6552775373048172e-01
12                                     1.0198207624226800e+00
13                                     9.8044545735840272e-01
14                                     2.3021614927149647e-01
15                                     5.0769835853892920e-01
16                                     8.9525504015647339e-01
17                                     8.9495852215599647e-01
18                                     2.8749293364332063e-01
19                                     6.6857385161089500e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1140956405178288e+00
1                                      6.1985957210269653e+00
2                                      5.8813548346564124e+00
3                                      6.2113342180659901e+00
4                                      6.1409178010231829e+00
5                                      6.1229193034683957e+00
6                                      8.5029113964609260e-01
7                                      8.4876325192012747e-01
8                                      8.5110736800449693e-01
9                                      8.5144415253064620e-01
10                                     8.5110553695431745e-01
11                                     5.8507028543859940e+00
12                                     7.4179571843459797e+00
13                                     7.0640151261661244e-01
14                                     7.0219052870760978e-01
15                                     8.0485186083877203e-01
16                                     1.1097674061252858e+00
17                                     2.8486199685164859e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
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14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1409564051782883e-01
1                                     -1.9859572102696532e-01
2                                      1.1864516534358760e-01
3                                     -2.1133421806599006e-01
4                                     -1.4091780102318285e-01
5                                     -1.2291930346839575e-01
6                                      1.4970886035390740e-01
7                                      1.5123674807987253e-01
8                                      1.4889263199550307e-01
9                                      1.4855584746935380e-01
10                                     1.4889446304568255e-01
11                                     1.4929714561400598e-01
12                                    -4.1795718434597973e-01
13                                     2.9359848738338756e-01
14                                     2.9780947129239022e-01
15                                     1.9514813916122797e-01
16                                    -1.0976740612528579e-01
17                                     5.1380031483514088e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8718373196062172e+00
1                                      3.9560463979262188e+00
2                                      3.6498744676999451e+00
3                                      3.9227730039692776e+00
4                                      3.9159665560899279e+00
5                                      3.8880707956186598e+00
6                                      9.6404077829476209e-01
7                                      9.6295894047729580e-01
8                                      9.6764311458695107e-01
9                                      9.7464452600801443e-01
10                                     9.6580723666890744e-01
11                                     3.7900048504954054e+00
12                                     3.2260278740145552e+00
13                                     9.2687895378572249e-01
14                                     9.2099298719978862e-01
15                                     9.7105973389537859e-01
16                                     1.0123271269577234e+00
17                                     1.5819054715809884e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8718373196060369e+00
1                                      3.9560463979261211e+00
2                                      3.6498744676997399e+00
3                                      3.9227730039692741e+00
4                                      3.9159665560900097e+00
5                                      3.8880707956185461e+00
6                                      9.6404077829471668e-01
7                                      9.6295894047730646e-01
8                                      9.6764311458693997e-01
9                                      9.7464452600802431e-01
10                                     9.6580723666891921e-01
11                                     3.7900048504952277e+00
12                                     3.2260278740145250e+00
13                                     9.2687895378571394e-01
14                                     9.2099298719979283e-01
15                                     9.7105973389536016e-01
16                                     1.0123271269576981e+00
17                                     1.5819054715808747e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 333
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

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0                                                        1
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$DFT_Energy
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              H      0.678986227165    1.690867870664    6.346030252215
              H     -3.138006184758   -0.813821192106    7.129313654996
              C      1.028683355980    5.957717960428    3.373165110444
              N      2.839756652655    6.262672053404    5.291469198516
              H      2.609079837382    5.265161243224    6.902537919927
              H      3.530889658878    8.023894222488    5.549935200160
              H      0.637618494046    7.679799734419    2.347134936485
              H      1.952493804337    4.544372769384    0.322751448107
              Cu     4.222163148786    4.391428003090    2.053432458141
$End
$SCF_Energy
   &GeometryIndex 336
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670866605748538e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 336
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670866605748538e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848521659326764e+01
   &eCorr [&Type "Double"]      -3.8574813021528196e+00
   &eXC [&Type "Double"]      -9.2706002961479584e+01
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$End
$Solvation_Details
   &GeometryIndex 336
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6055044000000006e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1381332204199998e+02
$End
$SCF_Timings
   &GeometryIndex 336
   &TOTAL [&Type "Double"]       1.1148794000000001e+01
   &PREP [&Type "Double"]       2.5423009999999997e+00
   &FOCK [&Type "Double"]       7.9667770000000022e+00
   &DENS [&Type "Double"]       9.6676000000000428e-02
   &ETOT [&Type "Double"]       7.2650999999998689e-02
   &TRAFO [&Type "Double"]       4.0097999999998635e-02
   &DIIS [&Type "Double"]       5.6331000000000131e-02
   &SOSCF [&Type "Double"]       6.1094299999999890e-01
   &XC [&Type "Double"]       2.4232109999999967e+00
   &FOCKSTART [&Type "Double"]       2.8469999999999995e-02
   &SOLV [&Type "Double"]       5.9085599999999960e-01
   &SOLV_INIT [&Type "Double"]       1.0732600000000003e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.0840000000000245e-02
   &INT_DENS [&Type "Double"]       8.9656000000000624e-02
   &INT_DENSIO [&Type "Double"]       2.3935760269999996e+03
   &INT_FUNC [&Type "Double"]       6.6910000000022229e-03
   &INT_POT [&Type "Double"]       9.8751999999998841e-02
   &INT_POTIO [&Type "Double"]       2.9199999999836024e-03
   &INT_SUM [&Type "Double"]       9.1559999999999420e-02
   &SPLITRIJ [&Type "Double"]       4.4855700000000054e-01
   &COSX [&Type "Double"]       5.0223710000000015e+00
$End
$VdW_Correction
   &GeometryIndex 336
   &vdW [&Type "Double"]      -3.5788564920398822e-02
$End
$Single_Point_Data
   &GeometryIndex 336
   &FinalEnergy [&Type "Double"]      -1.9671224491397743e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 336
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.4709373707977115e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.7184775052416781e-05
1                                      9.9396216970167661e-07
2                                     -1.5713743673137194e-05
3                                     -6.0239009542741506e-06
4                                     -5.7473661599300908e-05
5                                      2.8471511251179486e-05
6                                     -1.8561638638168619e-04
7                                     -6.9147908539543193e-05
8                                      2.2413101831494922e-04
9                                      1.0215656122635548e-05
10                                     7.9521197629292312e-05
11                                    -4.3256432556163123e-05
12                                    -6.7956950460268254e-05
13                                     4.3977647793080302e-06
14                                    -1.1490210485039243e-05
15                                     3.9150482520174047e-06
16                                    -1.9835809698140678e-05
17                                     3.3061656783606600e-05
18                                    -4.0830796682041030e-06
19                                    -3.7151273173185540e-07
20                                    -4.0819799638436240e-06
21                                    -7.6954527873101684e-06
22                                     1.3968680287009802e-05
23                                     1.4830677113658693e-05
24                                     9.4297910414536750e-06
25                                    -1.0370806268796950e-06
26                                    -8.5829119273009053e-06
27                                    -4.1997713236325196e-06
28                                     1.5656180884138790e-05
29                                     2.2674262884814591e-05
30                                    -1.5507069052459892e-05
31                                     1.6239968989244100e-05
32                                     2.2302303633376313e-05
33                                     2.3310093928328658e-03
34                                    -2.5096015375697398e-03
35                                    -5.3392165359592292e-03
36                                    -2.1454751698324163e-04
37                                     6.5997005431761146e-05
38                                     1.1289207536174954e-04
39                                    -7.4956340323858875e-07
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43                                    -2.7975007195345139e-05
44                                    -8.0330720049137568e-05
45                                     1.3483307314645431e-05
46                                     1.0668524226881289e-04
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48                                    -1.0710671076770862e-03
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50                                     4.9915111537035426e-03
51                                    -8.2307812813018646e-04
52                                     2.7216083976972308e-04
53                                    -5.5785065964352072e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 337
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              C     -5.608238516018    3.507210840013    3.090628905245
              C     -3.458081606564    4.942864090813    2.650828444999
              C     -1.182212760971    4.325558332682    3.836793365287
              C     -1.077560170707    2.233855527919    5.444683734780
              C     -3.230161670589    0.801829112431    5.879150642908
              C     -5.499169900918    1.435461344206    4.706253112089
              H     -7.367806087186    4.006868241385    2.176352538596
              H     -7.174426479223    0.313204510341    5.047766272044
              H     -3.537869034760    6.555041769924    1.392353304118
              H      0.680021333926    1.688126215225    6.341646989175
              H     -3.137199144909   -0.815495961406    7.126987019499
              C      1.028090718940    5.956854624842    3.372088389780
              N      2.839935532976    6.263867830249    5.290628091250
              H      2.606238197178    5.268926763422    6.903000542568
              H      3.526651345142    8.026887841940    5.549265398465
              H      0.635391453389    7.677460207652    2.344230806597
              H      1.958076074056    4.541322893016    0.324566310381
              Cu     4.230214677801    4.388978413357    2.057764770541
$End
$SCF_Energy
   &GeometryIndex 337
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670866575883351e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 337
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670866575883351e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848155524115057e+01
   &eCorr [&Type "Double"]      -3.8574110761125882e+00
   &eXC [&Type "Double"]      -9.2705566600227641e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 337
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5987534999999999e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1390873303399997e+02
$End
$SCF_Timings
   &GeometryIndex 337
   &TOTAL [&Type "Double"]       1.1009164000000000e+01
   &PREP [&Type "Double"]       1.5631040000000000e+00
   &FOCK [&Type "Double"]       9.5158160000000009e+00
   &DENS [&Type "Double"]       1.0266200000000048e-01
   &ETOT [&Type "Double"]       6.0843999999999454e-02
   &TRAFO [&Type "Double"]       4.1031999999999513e-02
   &DIIS [&Type "Double"]       4.8223999999999823e-02
   &SOSCF [&Type "Double"]       3.3997800000000211e-01
   &XC [&Type "Double"]       1.8104230000000006e+00
   &FOCKSTART [&Type "Double"]       2.8810999999998588e-02
   &SOLV [&Type "Double"]       7.1832400000000307e-01
   &SOLV_INIT [&Type "Double"]       9.5437999999999912e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.8476000000001331e-02
   &INT_DENS [&Type "Double"]       8.8507999999996034e-02
   &INT_DENSIO [&Type "Double"]       2.6180763330000000e+03
   &INT_FUNC [&Type "Double"]       8.0569999999888786e-03
   &INT_POT [&Type "Double"]       7.7365000000013229e-02
   &INT_POTIO [&Type "Double"]       3.5759999999962488e-03
   &INT_SUM [&Type "Double"]       9.1619000000000117e-02
   &SPLITRIJ [&Type "Double"]       5.4618999999999973e-01
   &COSX [&Type "Double"]       5.6980839999999988e+00
$End
$VdW_Correction
   &GeometryIndex 337
   &vdW [&Type "Double"]      -3.5780833225093539e-02
$End
$Single_Point_Data
   &GeometryIndex 337
   &FinalEnergy [&Type "Double"]      -1.9671224384215602e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 337
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.9843911153112800e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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1                                      1.0689492748106336e-05
2                                     -1.2967601703534274e-05
3                                      2.2672455261838051e-05
4                                     -4.0533320254243385e-05
5                                      3.0896362225633748e-05
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7                                      8.6024218706854766e-06
8                                      1.5537936657745663e-04
9                                      4.1308070988363345e-05
10                                     7.7401895481179280e-05
11                                    -4.9066943845454979e-05
12                                    -5.2514945711183117e-05
13                                     8.3512223905077309e-06
14                                    -1.1631090988099444e-08
15                                    -5.2232526807771814e-06
16                                    -1.9583222349617280e-05
17                                     3.4515559210593024e-05
18                                     2.2318630613879812e-06
19                                    -1.2286585131213607e-06
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22                                     1.2489740882831832e-05
23                                     1.0394280354829367e-05
24                                     5.2313515636846493e-06
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51                                    -3.6282659217320122e-04
52                                     1.2816943042500654e-04
53                                     1.6534406572559597e-05
   &Method [&Type "String"] "SCF"
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$End
$Geometry
   &GeometryIndex 338
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              C     -5.608333232110    3.507493745380    3.090809411435
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              C     -1.077527690073    2.233489837058    5.444517600133
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              H     -3.137143709736   -0.816016030553    7.126409456366
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              N      2.840775720197    6.263969391457    5.290021851880
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              H      3.526072227077    8.027599865866    5.548722668491
              H      0.634301451015    7.676326884348    2.342928805683
              H      1.957735397835    4.541775083662    0.325628873507
              Cu     4.232474948499    4.387212320255    2.058715938784
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 338
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1389306489252427e-01
1                                     -1.9913911568750997e-01
2                                      1.1034502640922206e-01
3                                     -2.1014641232544484e-01
4                                     -1.4093016007312897e-01
5                                     -1.2283101828188858e-01
6                                      1.4977733596308140e-01
7                                      1.5129027027497122e-01
8                                      1.4894373116502058e-01
9                                      1.4901608913879849e-01
10                                     1.4892989845543947e-01
11                                     1.6326656089080060e-01
12                                    -4.2182477040989408e-01
13                                     2.9319594180691710e-01
14                                     2.9738709155416276e-01
15                                     1.9572710516097480e-01
16                                    -1.0886394316737369e-01
17                                     5.0974943401865858e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 338
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                                                         0

0                                                        6
1                                                        6
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3                                                        6
4                                                        6
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6                                                        1
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8                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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4                                     -1.2366459926487394e-01
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7                                      1.5395909402790575e-01
8                                      1.5917194061869488e-01
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10                                     1.5419891479957748e-01
11                                    -1.8417538789285093e-01
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15                                     1.7252006912647433e-01
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17                                     4.4185329594039757e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

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13                                     9.7980793203234007e-01
14                                     2.2712109321942570e-01
15                                     4.9585437932420412e-01
16                                     8.9554763672507653e-01
17                                     8.9516869130875754e-01
18                                     2.8994678012528574e-01
19                                     6.6564499337711469e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138930648925207e+00
1                                      6.1991391156875064e+00
2                                      5.8896549735907771e+00
3                                      6.2101464123254440e+00
4                                      6.1409301600731254e+00
5                                      6.1228310182818877e+00
6                                      8.5022266403691937e-01
7                                      8.4870972972502901e-01
8                                      8.5105626883497965e-01
9                                      8.5098391086120140e-01
10                                     8.5107010154456053e-01
11                                     5.8367334391091994e+00
12                                     7.4218247704098967e+00
13                                     7.0680405819308345e-01
14                                     7.0261290844583679e-01
15                                     8.0427289483902542e-01
16                                     1.1088639431673739e+00
17                                     2.8490250565981338e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1389306489252071e-01
1                                     -1.9913911568750642e-01
2                                      1.1034502640922295e-01
3                                     -2.1014641232544395e-01
4                                     -1.4093016007312542e-01
5                                     -1.2283101828188769e-01
6                                      1.4977733596308063e-01
7                                      1.5129027027497099e-01
8                                      1.4894373116502035e-01
9                                      1.4901608913879860e-01
10                                     1.4892989845543947e-01
11                                     1.6326656089080060e-01
12                                    -4.2182477040989674e-01
13                                     2.9319594180691655e-01
14                                     2.9738709155416321e-01
15                                     1.9572710516097458e-01
16                                    -1.0886394316737391e-01
17                                     5.0974943401866213e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8714558088350373e+00
1                                      3.9559946457872464e+00
2                                      3.6665988220928769e+00
3                                      3.9206595565766893e+00
4                                      3.9161996769281400e+00
5                                      3.8882338570386512e+00
6                                      9.6402807383984379e-01
7                                      9.6295335557788364e-01
8                                      9.6770314814858049e-01
9                                      9.7459622635214793e-01
10                                     9.6581094938243428e-01
11                                     3.7725812053632009e+00
12                                     3.2251228970824588e+00
13                                     9.2715799100258356e-01
14                                     9.2132772278659103e-01
15                                     9.6929017287693986e-01
16                                     1.0120570213849387e+00
17                                     1.5734420180358839e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8714558088351083e+00
1                                      3.9559946457874497e+00
2                                      3.6665988220929826e+00
3                                      3.9206595565764939e+00
4                                      3.9161996769278629e+00
5                                      3.8882338570383848e+00
6                                      9.6402807383985201e-01
7                                      9.6295335557784068e-01
8                                      9.6770314814858616e-01
9                                      9.7459622635211141e-01
10                                     9.6581094938242429e-01
11                                     3.7725812053632239e+00
12                                     3.2251228970824002e+00
13                                     9.2715799100256824e-01
14                                     9.2132772278658814e-01
15                                     9.6929017287691366e-01
16                                     1.0120570213849254e+00
17                                     1.5734420180358626e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 338
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670866674448159e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 338
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670866674448159e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848076328341477e+01
   &eCorr [&Type "Double"]      -3.8573829674310782e+00
   &eXC [&Type "Double"]      -9.2705459295772556e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 338
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5948971999999993e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1394242547399995e+02
$End
$SCF_Timings
   &GeometryIndex 338
   &TOTAL [&Type "Double"]       1.0647881000000000e+01
   &PREP [&Type "Double"]       3.3778370000000000e+00
   &FOCK [&Type "Double"]       9.2044370000000022e+00
   &DENS [&Type "Double"]       8.3670000000001465e-02
   &ETOT [&Type "Double"]       5.0546999999999898e-02
   &POP [&Type "Double"]       1.3075729999999997e+00
   &TRAFO [&Type "Double"]       5.3171999999999997e-02
   &DIIS [&Type "Double"]       5.7014999999999816e-02
   &SOSCF [&Type "Double"]       2.6838100000000153e-01
   &XC [&Type "Double"]       3.4719649999999982e+00
   &FOCKSTART [&Type "Double"]       2.8827999999999854e-02
   &SOLV [&Type "Double"]       7.0846600000000137e-01
   &SOLV_INIT [&Type "Double"]       1.0908000000000007e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.8875999999999955e-02
   &INT_DENS [&Type "Double"]       8.7335999999997860e-02
   &INT_DENSIO [&Type "Double"]       2.8662913349999994e+03
   &INT_FUNC [&Type "Double"]       7.7570000000006800e-03
   &INT_POT [&Type "Double"]       8.7682999999987743e-02
   &INT_POTIO [&Type "Double"]       4.1230000000052058e-03
   &INT_SUM [&Type "Double"]       9.1449000000002556e-02
   &SPLITRIJ [&Type "Double"]       4.5803299999999947e-01
   &COSX [&Type "Double"]       4.7079020000000007e+00
$End
$VdW_Correction
   &GeometryIndex 338
   &vdW [&Type "Double"]      -3.5779187163508544e-02
$End
$Single_Point_Data
   &GeometryIndex 338
   &FinalEnergy [&Type "Double"]      -1.9671224466319795e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 338
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6890675150574181e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0497671077780502e+01
1                                      1.5715957942355896e+00
2                                     -6.1572075633389085e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8168614754205251e+01
1                                     -4.2916522556816661e-01
2                                      6.8653270009519707e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3290563235752515e+00
1                                      1.1424305686674230e+00
2                                      7.0811943761306217e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 339
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.607217378370    3.506669663368    3.088818936287
              C     -3.456724152684    4.941645572377    2.648333437032
              C     -1.181021716585    4.324176921182    3.834623108485
              C     -1.076838421852    2.233091941274    5.443578086959
              C     -3.229736701345    0.801883132434    5.878679209502
              C     -5.498601701054    1.435687341934    4.705409692318
              H     -7.366657506967    4.006278203241    2.174275100874
              H     -7.174164693169    0.314036201953    5.047449614602
              H     -3.536117199760    6.553224142827    1.389085450497
              H      0.680708189056    1.687341038706    6.340588652403
              H     -3.137235353426   -0.814929927114    7.127204248943
              C      1.028715388102    5.955039094293    3.369960614657
              N      2.843775109340    6.263036374162    5.288885860863
              H      2.609996118098    5.270558482635    6.902841942421
              H      3.529854265682    8.026514858279    5.546549602162
              H      0.636538623340    7.673746775391    2.338859912456
              H      1.937751401544    4.555488220599    0.351883563459
              Cu     4.228869691610    4.385334560471    2.057961604400
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 339
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1398523672659966e-01
1                                     -1.9978650314097735e-01
2                                      1.1071721751395813e-01
3                                     -2.1037626357674188e-01
4                                     -1.4097469800849627e-01
5                                     -1.2336157151283800e-01
6                                      1.4959987635951144e-01
7                                      1.5105807120320247e-01
8                                      1.4868870994648375e-01
9                                      1.4879487053110063e-01
10                                     1.4876225419262767e-01
11                                     1.5879643601038929e-01
12                                    -4.2405022045733531e-01
13                                     2.9296202511447877e-01
14                                     2.9704166519370578e-01
15                                     1.9605971084984875e-01
16                                    -1.0454991314764017e-01
17                                     5.1460356965481679e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 339
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2336640382086816e-01
1                                     -8.5675088288128087e-02
2                                     -1.5190393286217230e-01
3                                     -9.3872319321384623e-02
4                                     -1.2392895194107645e-01
5                                     -1.1636151328851163e-01
6                                      1.5441307609143051e-01
7                                      1.5385095166905638e-01
8                                      1.5906757839394992e-01
9                                      1.5798157491774667e-01
10                                     1.5412176641706010e-01
11                                    -1.8687974116417383e-01
12                                     5.4254674021781746e-02
13                                     1.9829884368264350e-01
14                                     2.0547623492545686e-01
15                                     1.7233748435727525e-01
16                                     2.8064295885602109e-02
17                                     4.4412147032381810e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 339
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4251671222435369e+00
1                                      1.3824638397756237e+00
2                                      9.7157634233085566e-01
3                                      1.3464361616640186e+00
4                                      9.6848508772347641e-01
5                                      1.2962119054987074e+00
6                                      1.0159666560660423e+00
7                                      1.4460809618777066e+00
8                                      9.6643000271615664e-01
9                                      1.3807551454433731e+00
10                                     9.6899488936812528e-01
11                                     9.6566722535770211e-01
12                                     1.0126961729336386e+00
13                                     9.8045741786863339e-01
14                                     2.3627033913664519e-01
15                                     4.9657070694176542e-01
16                                     8.9580862213637880e-01
17                                     8.9545676536594976e-01
18                                     2.8886460623652888e-01
19                                     6.5832397555416833e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1139852367266023e+00
1                                      6.1997865031409773e+00
2                                      5.8892827824860463e+00
3                                      6.2103762635767392e+00
4                                      6.1409746980084954e+00
5                                      6.1233615715128327e+00
6                                      8.5040012364048856e-01
7                                      8.4894192879679742e-01
8                                      8.5131129005351625e-01
9                                      8.5120512946889915e-01
10                                     8.5123774580737221e-01
11                                     5.8412035639896116e+00
12                                     7.4240502204573335e+00
13                                     7.0703797488552067e-01
14                                     7.0295833480629444e-01
15                                     8.0394028915015170e-01
16                                     1.1045499131476404e+00
17                                     2.8485396430345190e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1398523672660232e-01
1                                     -1.9978650314097735e-01
2                                      1.1071721751395369e-01
3                                     -2.1037626357673922e-01
4                                     -1.4097469800849538e-01
5                                     -1.2336157151283267e-01
6                                      1.4959987635951144e-01
7                                      1.5105807120320258e-01
8                                      1.4868870994648375e-01
9                                      1.4879487053110085e-01
10                                     1.4876225419262779e-01
11                                     1.5879643601038840e-01
12                                    -4.2405022045733354e-01
13                                     2.9296202511447933e-01
14                                     2.9704166519370556e-01
15                                     1.9605971084984830e-01
16                                    -1.0454991314764039e-01
17                                     5.1460356965480969e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8715525342209549e+00
1                                      3.9568403979235889e+00
2                                      3.6642422746676502e+00
3                                      3.9204833869568692e+00
4                                      3.9160373503702512e+00
5                                      3.8882012956305916e+00
6                                      9.6405253559283310e-01
7                                      9.6300411747083081e-01
8                                      9.6775730291448259e-01
9                                      9.7472122980209153e-01
10                                     9.6583376449639224e-01
11                                     3.7776890151498730e+00
12                                     3.2210768713704780e+00
13                                     9.2729254719700360e-01
14                                     9.2147321130088033e-01
15                                     9.6916621605979392e-01
16                                     1.0127871308198935e+00
17                                     1.5640312908298810e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8715525342210784e+00
1                                      3.9568403979235809e+00
2                                      3.6642422746677470e+00
3                                      3.9204833869570157e+00
4                                      3.9160373503706083e+00
5                                      3.8882012956306546e+00
6                                      9.6405253559291493e-01
7                                      9.6300411747084746e-01
8                                      9.6775730291448947e-01
9                                      9.7472122980206177e-01
10                                     9.6583376449648095e-01
11                                     3.7776890151500826e+00
12                                     3.2210768713703786e+00
13                                     9.2729254719698417e-01
14                                     9.2147321130086557e-01
15                                     9.6916621605984909e-01
16                                     1.0127871308199015e+00
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                                                         0

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                                                         0

0                                     -1.9670864999213343e+03
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                                                         0

0                                                        1
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$Single_Point_Data
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0                                     -1.9670864983412307e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$DFT_Energy
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12                                    -2.5005990510433503e-05
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14                                     1.3244192204682221e-05
15                                    -6.4356887189030362e-06
16                                    -6.1602863543633259e-06
17                                     1.7546579890966244e-05
18                                     2.7101194923080901e-06
19                                    -2.8268017049239266e-06
20                                    -7.9125354806463708e-06
21                                    -3.0914626962640762e-06
22                                     8.4454087214480349e-06
23                                     8.0044685581241376e-06
24                                     5.9592893664661608e-07
25                                    -8.0907735973079426e-06
26                                    -1.3893778514462624e-05
27                                    -9.1777373665885478e-06
28                                    -4.5806550977177309e-06
29                                     1.9830826552771626e-05
30                                     1.5505357654019670e-07
31                                     1.5622279452135606e-05
32                                     2.1298435203118441e-05
33                                     1.2933162410967091e-03
34                                    -1.7651740268993252e-03
35                                    -3.6644330405674898e-03
36                                     2.1924940714774800e-04
37                                     6.2699750870551382e-05
38                                     2.1620857660686109e-04
39                                    -2.9038539828674087e-05
40                                     7.6783282524172758e-08
41                                    -2.1246088817496970e-05
42                                    -2.1014254412727511e-05
43                                     1.0244539592173534e-06
44                                    -2.3191366059480270e-05
45                                    -1.7486936491423348e-04
46                                     2.4098651982973590e-05
47                                     8.6304237385210182e-05
48                                    -9.5948440332678303e-04
49                                     1.4817087963405081e-03
50                                     3.2461202910004068e-03
51                                    -1.3762785999244377e-04
52                                     7.1775851933787157e-05
53                                     8.2553481173282066e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 345
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.611771229222    3.511827771500    3.097140181923
              C     -3.461438492269    4.946427496155    2.653404667084
              C     -1.182573348221    4.324245786273    3.830877991786
              C     -1.075356515425    2.229565275657    5.434971852932
              C     -3.227889140228    0.798885735900    5.873382630439
              C     -5.499854779824    1.437042218538    4.708408954621
              H     -7.373617462874    4.014870763803    2.189111357714
              H     -7.175147065097    0.315677184787    5.052731508721
              H     -3.543750470383    6.561167500231    1.398405208475
              H      0.684973488014    1.680522363936    6.324548906978
              H     -3.132707192902   -0.821097010952    7.117619548220
              C      1.028830370296    5.952460075374    3.361820204554
              N      2.840567132231    6.265781387790    5.284174681361
              H      2.591608504334    5.282318023101    6.901524344879
              H      3.511332361400    8.034940766253    5.543707328677
              H      0.635058595867    7.670216647021    2.329731169103
              H      1.963146731022    4.538522795758    0.358203708585
              Cu     4.260482474840    4.375447816888    2.075224392268
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 345
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1378427165814209e-01
1                                     -2.0038054533033112e-01
2                                      1.0234165871637035e-01
3                                     -2.0889464428464422e-01
4                                     -1.4100305822093073e-01
5                                     -1.2309716190382591e-01
6                                      1.4964382463740811e-01
7                                      1.5114865423864499e-01
8                                      1.4877996211091049e-01
9                                      1.4939548764881005e-01
10                                     1.4879314388958020e-01
11                                     1.7278678633113920e-01
12                                    -4.2802074888954067e-01
13                                     2.9254873334842157e-01
14                                     2.9660411036440493e-01
15                                     1.9693238401789392e-01
16                                    -1.0415326202685460e-01
17                                     5.1035894701027829e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 345
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2329244117741034e-01
1                                     -8.5656683342863360e-02
2                                     -1.5224696140766358e-01
3                                     -9.3809956835077202e-02
4                                     -1.2382411169164964e-01
5                                     -1.1616058470630364e-01
6                                      1.5443856164172332e-01
7                                      1.5389809178876079e-01
8                                      1.5905949881660331e-01
9                                      1.5812046630104160e-01
10                                     1.5414920987017910e-01
11                                    -1.8339153723419255e-01
12                                     5.3031197592146917e-02
13                                     1.9824259590001403e-01
14                                     2.0535522525419159e-01
15                                     1.7202151358107420e-01
16                                     2.8950704525989357e-02
17                                     4.4111521112297325e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 345
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4246536994747496e+00
1                                      1.3828543330995111e+00
2                                      9.7153773127479393e-01
3                                      1.3470457218268421e+00
4                                      9.6835736875597933e-01
5                                      1.2958517219860222e+00
6                                      1.0211136416236268e+00
7                                      1.4467823787658158e+00
8                                      9.6613442164247687e-01
9                                      1.3803118034643180e+00
10                                     9.6904076853883403e-01
11                                     9.6562867627899096e-01
12                                     1.0081636367793469e+00
13                                     9.7942300485241529e-01
14                                     2.3391891305327300e-01
15                                     4.8343630757515782e-01
16                                     8.9608638222338266e-01
17                                     8.9566761468724931e-01
18                                     2.9123210908095859e-01
19                                     6.5460374342584571e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1137842716581439e+00
1                                      6.2003805453303311e+00
2                                      5.8976583412836323e+00
3                                      6.2088946442846442e+00
4                                      6.1410030582209343e+00
5                                      6.1230971619038268e+00
6                                      8.5035617536259167e-01
7                                      8.4885134576135490e-01
8                                      8.5122003788908895e-01
9                                      8.5060451235119039e-01
10                                     8.5120685611041946e-01
11                                     5.8272132136688581e+00
12                                     7.4280207488895469e+00
13                                     7.0745126665157887e-01
14                                     7.0339588963559541e-01
15                                     8.0306761598210619e-01
16                                     1.1041532620268548e+00
17                                     2.8489641052989732e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1378427165814387e-01
1                                     -2.0038054533033112e-01
2                                      1.0234165871636769e-01
3                                     -2.0889464428464422e-01
4                                     -1.4100305822093429e-01
5                                     -1.2309716190382680e-01
6                                      1.4964382463740833e-01
7                                      1.5114865423864510e-01
8                                      1.4877996211091105e-01
9                                      1.4939548764880961e-01
10                                     1.4879314388958054e-01
11                                     1.7278678633114186e-01
12                                    -4.2802074888954689e-01
13                                     2.9254873334842113e-01
14                                     2.9660411036440459e-01
15                                     1.9693238401789381e-01
16                                    -1.0415326202685482e-01
17                                     5.1035894701026763e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8712785452842970e+00
1                                      3.9568809351852421e+00
2                                      3.6811983769677923e+00
3                                      3.9181837306757776e+00
4                                      3.9163944849002519e+00
5                                      3.8882461646654214e+00
6                                      9.6405736154161148e-01
7                                      9.6298931485005435e-01
8                                      9.6783133051406267e-01
9                                      9.7459785264403731e-01
10                                     9.6585662658081117e-01
11                                     3.7597968621945608e+00
12                                     3.2197303424740635e+00
13                                     9.2757366570327249e-01
14                                     9.2181551071375079e-01
15                                     9.6739005978873605e-01
16                                     1.0123315558621688e+00
17                                     1.5533279632459127e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8712785452841780e+00
1                                      3.9568809351855689e+00
2                                      3.6811983769680738e+00
3                                      3.9181837306759881e+00
4                                      3.9163944849003922e+00
5                                      3.8882461646653717e+00
6                                      9.6405736154157351e-01
7                                      9.6298931485008599e-01
8                                      9.6783133051413528e-01
9                                      9.7459785264406062e-01
10                                     9.6585662658085081e-01
11                                     3.7597968621945652e+00
12                                     3.2197303424740316e+00
13                                     9.2757366570327537e-01
14                                     9.2181551071375589e-01
15                                     9.6739005978870929e-01
16                                     1.0123315558621440e+00
17                                     1.5533279632459127e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 345
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670864973103498e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 345
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670864973103498e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848855609094571e+01
   &eCorr [&Type "Double"]      -3.8573679525357827e+00
   &eXC [&Type "Double"]      -9.2706223561630352e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 345
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5757308999999999e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1381558814599998e+02
$End
$SCF_Timings
   &GeometryIndex 345
   &TOTAL [&Type "Double"]       1.1754915000000000e+01
   &PREP [&Type "Double"]       2.4167380000000001e+00
   &FOCK [&Type "Double"]       8.9917239999999996e+00
   &DENS [&Type "Double"]       1.3710880000000003e+00
   &ETOT [&Type "Double"]       1.1503099999999744e-01
   &POP [&Type "Double"]       1.0354600000000005e+00
   &TRAFO [&Type "Double"]       4.0945000000000675e-02
   &DIIS [&Type "Double"]       5.1252999999999993e-02
   &SOSCF [&Type "Double"]       2.7405600000000119e-01
   &XC [&Type "Double"]       2.5967189999999993e+00
   &FOCKSTART [&Type "Double"]       2.4608999999999437e-02
   &SOLV [&Type "Double"]       9.0265499999999577e-01
   &SOLV_INIT [&Type "Double"]       1.0313699999999981e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.7804999999983018e-02
   &INT_DENS [&Type "Double"]       7.1374000000004933e-02
   &INT_DENSIO [&Type "Double"]       2.7943371850000003e+03
   &INT_FUNC [&Type "Double"]       6.3089999999998980e-03
   &INT_POT [&Type "Double"]       6.9250000000014023e-02
   &INT_POTIO [&Type "Double"]       2.5869999999965643e-03
   &INT_SUM [&Type "Double"]       1.8173000000000261e-01
   &SPLITRIJ [&Type "Double"]       4.2913300000000287e-01
   &COSX [&Type "Double"]       4.4438279999999963e+00
$End
$VdW_Correction
   &GeometryIndex 345
   &vdW [&Type "Double"]      -3.5770090139578062e-02
$End
$Single_Point_Data
   &GeometryIndex 345
   &FinalEnergy [&Type "Double"]      -1.9671222674004894e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 345
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6796185128744985e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0606140013838758e+01
1                                      1.5211847607448883e+00
2                                     -6.1437226186160299e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8276045848328717e+01
1                                     -3.8257330274839907e-01
2                                      6.8179484725514277e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3300941655100402e+00
1                                      1.1386114579964892e+00
2                                      6.7422585393539780e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 346
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.610675650224    3.511013279881    3.095181247386
              C     -3.460000866987    4.944868603318    2.650696646339
              C     -1.181332131499    4.322881130583    3.828653105167
              C     -1.074670690002    2.229152683558    5.434027600153
              C     -3.227544134030    0.799214661092    5.873184837089
              C     -5.499305019481    1.437171401777    4.707702800675
              H     -7.372363108384    4.013903897145    2.186759936523
              H     -7.174864914177    0.316386455806    5.052612496538
              H     -3.541890054835    6.558876457284    1.394727440081
              H      0.685487542288    1.680260706263    6.324037717734
              H     -3.132789491527   -0.820036138255    7.118407430523
              C      1.030447442764    5.950345630168    3.358764611736
              N      2.843542363707    6.264839259045    5.283016862762
              H      2.595219902124    5.282588095483    6.901201555662
              H      3.515101743639    8.033847178853    5.541529468012
              H      0.637268331608    7.667639188260    2.325678841884
              H      1.943372001773    4.552311536686    0.384426313149
              Cu     4.256890694804    4.373558571064    2.074379726906
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 346
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1385095867088157e-01
1                                     -2.0100762008893103e-01
2                                      1.0260355827904721e-01
3                                     -2.0912664376840873e-01
4                                     -1.4100481615362259e-01
5                                     -1.2370034025321530e-01
6                                      1.4946576397136413e-01
7                                      1.5092089721142721e-01
8                                      1.4852521761073301e-01
9                                      1.4919390829011403e-01
10                                     1.4863722310893868e-01
11                                     1.6831090875491661e-01
12                                    -4.3026803797231938e-01
13                                     2.9231124840621536e-01
14                                     2.9625103928976182e-01
15                                     1.9723522874607469e-01
16                                    -9.9689937027152897e-02
17                                     5.1519336026638385e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 346
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2353964218332081e-01
1                                     -8.6174600049736760e-02
2                                     -1.5254567463592128e-01
3                                     -9.4286542663556183e-02
4                                     -1.2409381420825305e-01
5                                     -1.1675427198559429e-01
6                                      1.5435633308132435e-01
7                                      1.5378970390920932e-01
8                                      1.5895298354048126e-01
9                                      1.5804737349283893e-01
10                                     1.5407159858089270e-01
11                                    -1.8618836519594950e-01
12                                     5.1079955370019192e-02
13                                     1.9793445280274058e-01
14                                     2.0498383643079188e-01
15                                     1.7184134198428147e-01
16                                     3.5137797681897731e-02
17                                     4.4338753404819897e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 346
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4247211230133816e+00
1                                      1.3829116832231112e+00
2                                      9.7161644422873994e-01
3                                      1.3478109690622364e+00
4                                      9.6845053382929414e-01
5                                      1.2967054492664376e+00
6                                      1.0189146891391963e+00
7                                      1.4463802758784665e+00
8                                      9.6628815130259160e-01
9                                      1.3807401430114803e+00
10                                     9.6909165391394958e-01
11                                     9.6572927622820093e-01
12                                     1.0053706799824316e+00
13                                     9.8007674413290269e-01
14                                     2.4335950408834928e-01
15                                     4.8399006102032760e-01
16                                     8.9634956788886178e-01
17                                     8.9595784766349951e-01
18                                     2.9019673953243785e-01
19                                     6.4700863265787967e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1138509586708754e+00
1                                      6.2010076200889355e+00
2                                      5.8973964417209528e+00
3                                      6.2091266437684087e+00
4                                      6.1410048161536217e+00
5                                      6.1237003402532171e+00
6                                      8.5053423602863587e-01
7                                      8.4907910278857224e-01
8                                      8.5147478238926699e-01
9                                      8.5080609170988641e-01
10                                     8.5136277689106143e-01
11                                     5.8316890912450878e+00
12                                     7.4302680379723256e+00
13                                     7.0768875159378464e-01
14                                     7.0374896071023818e-01
15                                     8.0276477125392576e-01
16                                     1.0996899370271533e+00
17                                     2.8484806639733648e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1385095867087536e-01
1                                     -2.0100762008893547e-01
2                                      1.0260355827904721e-01
3                                     -2.0912664376840873e-01
4                                     -1.4100481615362170e-01
5                                     -1.2370034025321708e-01
6                                      1.4946576397136413e-01
7                                      1.5092089721142776e-01
8                                      1.4852521761073301e-01
9                                      1.4919390829011359e-01
10                                     1.4863722310893857e-01
11                                     1.6831090875491217e-01
12                                    -4.3026803797232560e-01
13                                     2.9231124840621536e-01
14                                     2.9625103928976182e-01
15                                     1.9723522874607424e-01
16                                    -9.9689937027153341e-02
17                                     5.1519336026635187e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8713551306883964e+00
1                                      3.9576244922544532e+00
2                                      3.6790066176383789e+00
3                                      3.9181166104540388e+00
4                                      3.9163501866788284e+00
5                                      3.8882420266676503e+00
6                                      9.6408234218086453e-01
7                                      9.6304429634366762e-01
8                                      9.6788367250706042e-01
9                                      9.7470890406773925e-01
10                                     9.6587477901664931e-01
11                                     3.7650851469243811e+00
12                                     3.2156492205345977e+00
13                                     9.2770509229256548e-01
14                                     9.2196334822002601e-01
15                                     9.6726477817295753e-01
16                                     1.0130469561278868e+00
17                                     1.5434952564331255e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8713551306884479e+00
1                                      3.9576244922544026e+00
2                                      3.6790066176384535e+00
3                                      3.9181166104536960e+00
4                                      3.9163501866783044e+00
5                                      3.8882420266674949e+00
6                                      9.6408234218089195e-01
7                                      9.6304429634364630e-01
8                                      9.6788367250705454e-01
9                                      9.7470890406761890e-01
10                                     9.6587477901653374e-01
11                                     3.7650851469245241e+00
12                                     3.2156492205346012e+00
13                                     9.2770509229256215e-01
14                                     9.2196334822004078e-01
15                                     9.6726477817298417e-01
16                                     1.0130469561279090e+00
17                                     1.5434952564333173e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 346
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863494210273e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 346
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863494210273e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850562284533936e+01
   &eCorr [&Type "Double"]      -3.8575684517527740e+00
   &eXC [&Type "Double"]      -9.2708130736286705e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 346
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5760454999999994e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1346297747699998e+02
$End
$SCF_Timings
   &GeometryIndex 346
   &TOTAL [&Type "Double"]       1.0829209000000001e+01
   &PREP [&Type "Double"]       2.6673290000000001e+00
   &FOCK [&Type "Double"]       7.6785880000000013e+00
   &DENS [&Type "Double"]       1.0085099999999869e-01
   &ETOT [&Type "Double"]       5.8233999999998343e-02
   &POP [&Type "Double"]       1.0199900000000000e+00
   &TRAFO [&Type "Double"]       4.4741999999999393e-02
   &DIIS [&Type "Double"]       5.1914000000000016e-02
   &SOSCF [&Type "Double"]       2.9768399999999984e-01
   &XC [&Type "Double"]       2.3623689999999993e+00
   &FOCKSTART [&Type "Double"]       3.0697000000000418e-02
   &SOLV [&Type "Double"]       6.4677899999999955e-01
   &SOLV_INIT [&Type "Double"]       1.0526999999999997e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.6935000000005971e-02
   &INT_DENS [&Type "Double"]       7.7214999999992706e-02
   &INT_DENSIO [&Type "Double"]       2.5932270469999999e+03
   &INT_FUNC [&Type "Double"]       7.1709999999938212e-03
   &INT_POT [&Type "Double"]       8.1555000000011368e-02
   &INT_POTIO [&Type "Double"]       3.1369999999966147e-03
   &INT_SUM [&Type "Double"]       2.9719999999997526e-03
   &SPLITRIJ [&Type "Double"]       5.0855299999999914e-01
   &COSX [&Type "Double"]       5.8800019999999993e+00
$End
$VdW_Correction
   &GeometryIndex 346
   &vdW [&Type "Double"]      -3.5787775934140793e-02
$End
$Single_Point_Data
   &GeometryIndex 346
   &FinalEnergy [&Type "Double"]      -1.9671221371969614e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 346
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.8729591874999006e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5232879558627678e-05
1                                      3.6890478573296912e-05
2                                      3.5041479129561010e-05
3                                      6.1617748274622524e-06
4                                      6.2667375369733291e-05
5                                     -1.1826677556062646e-04
6                                      5.0630294314755911e-04
7                                      3.3031934575196382e-05
8                                     -4.8459980464631784e-04
9                                     -4.1338900111926593e-05
10                                    -1.3611963477447536e-04
11                                     9.2569520862550926e-05
12                                     1.1835582217288454e-04
13                                     3.4493138091988063e-05
14                                     6.9947274440842013e-05
15                                    -1.1234679146252685e-05
16                                     5.8658160600607906e-05
17                                    -3.7138383963041458e-05
18                                     1.3271376711074094e-05
19                                    -1.4441630769614891e-06
20                                    -5.3518273698930936e-06
21                                     5.2854332146688374e-07
22                                     6.1999233341727641e-06
23                                     1.3121152600138308e-06
24                                     4.3576927833925824e-06
25                                    -3.0756376116000271e-05
26                                    -2.6265099870106224e-05
27                                    -8.3992606016840840e-06
28                                    -1.8242305309277120e-05
29                                    -5.4336080597370564e-06
30                                     1.1129051953009570e-06
31                                     1.8605368652523482e-05
32                                     1.6930285063436441e-05
33                                     9.8088782576001869e-04
34                                    -1.6547350083042404e-03
35                                    -2.2586828782098509e-03
36                                     4.0833834676177289e-05
37                                     3.1256830164855221e-05
38                                     7.4806011348003336e-05
39                                     1.0810301444515988e-04
40                                    -2.3839987588385311e-05
41                                     9.5237647252706642e-05
42                                     1.4874974775009553e-04
43                                     3.5407482558981809e-05
44                                     2.3052545209253038e-06
45                                     1.8796676072611163e-04
46                                    -2.8333426556241548e-04
47                                    -5.0984870544717163e-04
48                                    -5.6743303139141204e-04
49                                     1.3459865040796597e-03
50                                     3.0716969763025783e-03
51                                    -1.4629936429081038e-03
52                                     4.8527429020652521e-04
53                                    -1.4259628526605192e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 347
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.611602551577    3.511565475800    3.096690836078
              C     -3.461283578768    4.946012571094    2.652054617535
              C     -1.181705433277    4.323478944152    3.827862893230
              C     -1.074438127079    2.229598164489    5.432706267940
              C     -3.227088415151    0.799166074547    5.872420916685
              C     -5.499429433134    1.437130566775    4.708370417024
              H     -7.373844328224    4.014864277033    2.189513050054
              H     -7.174796038539    0.316244842215    5.053948589864
              H     -3.544026778461    6.560662288801    1.396929010266
              H      0.686181262632    1.680634650336    6.321786261751
              H     -3.131595071962   -0.820395533046    7.117200844831
              C      1.031979969710    5.949566353281    3.354929922366
              N      2.841549995075    6.264334087862    5.281900768190
              H      2.589612529752    5.282214945370    6.899374306122
              H      3.510461133385    8.033925229760    5.541834037635
              H      0.638695719912    7.669623932360    2.326412277881
              H      1.950153809356    4.546689895122    0.384489987877
              Cu     4.263069297911    4.373505832060    2.076563632996
$End
$SCF_Energy
   &GeometryIndex 347
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863563599796e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 347
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863563599796e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850546435414088e+01
   &eCorr [&Type "Double"]      -3.8575513595717732e+00
   &eXC [&Type "Double"]      -9.2708097794985861e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 347
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5761717999999996e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1347041327299996e+02
$End
$SCF_Timings
   &GeometryIndex 347
   &TOTAL [&Type "Double"]       1.0579072000000000e+01
   &PREP [&Type "Double"]       1.7662220000000002e+00
   &FOCK [&Type "Double"]       8.1701219999999992e+00
   &DENS [&Type "Double"]       1.0018099999999919e-01
   &ETOT [&Type "Double"]       5.8443999999998830e-02
   &TRAFO [&Type "Double"]       4.6222000000000207e-02
   &DIIS [&Type "Double"]       5.8756999999999948e-02
   &SOSCF [&Type "Double"]       3.3234900000000112e-01
   &XC [&Type "Double"]       1.8341760000000003e+00
   &FOCKSTART [&Type "Double"]       1.6097199999999923e-01
   &SOLV [&Type "Double"]       7.9408500000000126e-01
   &SOLV_INIT [&Type "Double"]       1.1009600000000019e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2758800000000381e-01
   &INT_DENS [&Type "Double"]       1.2201399999998630e-01
   &INT_DENSIO [&Type "Double"]       2.3018820339999997e+03
   &INT_FUNC [&Type "Double"]       1.0588999999983084e-02
   &INT_POT [&Type "Double"]       1.3133700000001047e-01
   &INT_POTIO [&Type "Double"]       8.0940000000047085e-03
   &INT_SUM [&Type "Double"]       9.1308000000001499e-02
   &SPLITRIJ [&Type "Double"]       5.1325400000000054e-01
   &COSX [&Type "Double"]       5.3884510000000008e+00
$End
$VdW_Correction
   &GeometryIndex 347
   &vdW [&Type "Double"]      -3.5782330337168655e-02
$End
$Single_Point_Data
   &GeometryIndex 347
   &FinalEnergy [&Type "Double"]      -1.9671221386903169e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 347
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.7869015964876636e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.0928518590641160e-06
1                                     -9.6299009852136374e-06
2                                     -1.1623705203424824e-05
3                                     -3.5959681091246782e-05
4                                      4.7504967030550279e-05
5                                     -3.1218903966772013e-05
6                                      3.2390587750232697e-04
7                                     -5.5889485017176534e-05
8                                     -1.6854289105056050e-04
9                                     -3.6943937764746121e-05
10                                    -5.1246720642606316e-05
11                                     7.7029153768097265e-05
12                                     3.7178145374484872e-05
13                                     3.6487903984997730e-06
14                                     1.7815675455537658e-05
15                                     7.1634828377968975e-07
16                                     2.8338444014351693e-05
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0                                     -1.9670863827645367e+03
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                                                         0

0                                                        1
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$VdW_Correction
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   &vdW [&Type "Double"]      -3.5759484329575195e-02
$End
$Single_Point_Data
   &GeometryIndex 350
   &FinalEnergy [&Type "Double"]      -1.9671221555079542e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 350
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                                                         0

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22                                     5.0641544760631439e-06
23                                     5.8389311263033265e-06
24                                     2.6735876666390314e-06
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50                                     2.1158850127418684e-03
51                                    -4.5902039001508759e-04
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 351
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              C     -5.616201062066    3.517753299340    3.105795913556
              C     -3.465263088563    4.950169685102    2.656379234831
              C     -1.182809126785    4.321912977803    3.822909050055
              C     -1.072426890631    2.223823879018    5.421953612265
              C     -3.225379290918    0.795400047899    5.866317769498
              C     -5.501126269032    1.439321561066    4.712021611513
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              H     -7.176639647072    0.319561781423    5.060473603046
              H     -3.550534905474    6.568087426374    1.405658112942
              H      0.690974739427    1.669969559573    6.302537982486
              H     -3.127237975507   -0.827619612597    7.106398984519
              C      1.032626945352    5.945412039444    3.346810811593
              N      2.837626397193    6.270295019744    5.279727758628
              H      2.572812032889    5.297361447362    6.900921494902
              H      3.492784742016    8.045369363181    5.538237416150
              H      0.635179085089    7.662765262158    2.315095934569
              H      1.976820685339    4.527982395227    0.391474998487
              Cu     4.291591688119    4.365718132485    2.096329038544
$End
$SCF_Energy
   &GeometryIndex 351
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863966969393e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 351
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863966969393e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849475118478267e+01
   &eCorr [&Type "Double"]      -3.8573551865919899e+00
   &eXC [&Type "Double"]      -9.2706830305070255e+01
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$End
$Solvation_Details
   &GeometryIndex 351
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5603683999999994e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1371349799200004e+02
$End
$SCF_Timings
   &GeometryIndex 351
   &TOTAL [&Type "Double"]       2.1443843999999999e+01
   &PREP [&Type "Double"]       2.6644950000000001e+00
   &FOCK [&Type "Double"]       1.7869731999999999e+01
   &DENS [&Type "Double"]       9.5581000000002803e-02
   &ETOT [&Type "Double"]       5.8481000000000893e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.4530000000001735e-02
   &DIIS [&Type "Double"]       6.9363000000000063e-02
   &SOSCF [&Type "Double"]       3.3953900000000115e-01
   &XC [&Type "Double"]       9.8095710000000036e+00
   &FOCKSTART [&Type "Double"]       2.6960999999998680e-02
   &SOLV [&Type "Double"]       8.3022899999999433e-01
   &SOLV_INIT [&Type "Double"]       1.1450999999999967e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.1371099999999990e-01
   &INT_DENS [&Type "Double"]       1.0392399999999347e-01
   &INT_DENSIO [&Type "Double"]       3.9874970289999997e+03
   &INT_FUNC [&Type "Double"]       1.0058000000007894e-02
   &INT_POT [&Type "Double"]       9.9407000000011791e-02
   &INT_POTIO [&Type "Double"]       3.7100000000003241e-03
   &INT_SUM [&Type "Double"]       2.7126999999999368e-01
   &SPLITRIJ [&Type "Double"]       5.0859400000000310e-01
   &COSX [&Type "Double"]       4.9393799999999981e+00
$End
$VdW_Correction
   &GeometryIndex 351
   &vdW [&Type "Double"]      -3.5757652442915733e-02
$End
$Single_Point_Data
   &GeometryIndex 351
   &FinalEnergy [&Type "Double"]      -1.9671221543493823e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 351
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.5679182828097880e-03
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6                                     -2.5179334692338525e-04
7                                      9.8702466254831135e-05
8                                      1.5540309426869839e-05
9                                      7.2379086763258381e-05
10                                     5.8842144859260414e-05
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12                                    -3.0659100239025189e-05
13                                     1.2527797437950116e-06
14                                     1.1191407427682353e-05
15                                     4.4662130971670358e-07
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18                                     4.1120730867475548e-06
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20                                    -5.4493851592505031e-06
21                                    -2.7987579837943110e-07
22                                     4.6210240056850625e-06
23                                     6.1198474710728713e-06
24                                    -1.7023229247638250e-06
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51                                    -2.1438475022009110e-04
52                                     9.4779050075468018e-05
53                                     3.5496863521652499e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 352
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              C      1.031717396186    5.946035865520    3.347699065137
              N      2.837594859455    6.270558508075    5.279104011544
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              H      3.492653348055    8.045822040717    5.537056977940
              H      0.635939965397    7.661699053851    2.312690489417
              H      1.976572087611    4.528574458313    0.392589722815
              Cu     4.292688666785    4.362637705395    2.098184820727
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 352
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1358130843828285e-01
1                                     -2.0193007053209300e-01
2                                      9.3377778572544479e-02
3                                     -2.0776115691072317e-01
4                                     -1.4084001069738239e-01
5                                     -1.2358388616788130e-01
6                                      1.4953228140027175e-01
7                                      1.5099703282447030e-01
8                                      1.4861178286339782e-01
9                                      1.4991616171562860e-01
10                                     1.4867972081938330e-01
11                                     1.8361880348319826e-01
12                                    -4.3491183162333158e-01
13                                     2.9190879169171380e-01
14                                     2.9575432648380329e-01
15                                     1.9782979601110562e-01
16                                    -9.8640716570241205e-02
17                                     5.1102250507427982e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 352
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2346534145024179e-01
1                                     -8.6243111769801928e-02
2                                     -1.5288519137338508e-01
3                                     -9.4249996926254909e-02
4                                     -1.2399536024715818e-01
5                                     -1.1659504433746104e-01
6                                      1.5437608714594542e-01
7                                      1.5383223742656615e-01
8                                      1.5892732462488979e-01
9                                      1.5824204450504764e-01
10                                     1.5408986657249457e-01
11                                    -1.8279934630286832e-01
12                                     4.9650458844428869e-02
13                                     1.9783521058660347e-01
14                                     2.0477806063717174e-01
15                                     1.7149318582852557e-01
16                                     3.6239320611394232e-02
17                                     4.4076959562396567e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 352
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4239865562784004e+00
1                                      1.3834619487517144e+00
2                                      9.7153236530417009e-01
3                                      1.3487942109235072e+00
4                                      9.6827723113363584e-01
5                                      1.2962033799640158e+00
6                                      1.0240511535648236e+00
7                                      1.4471019245587000e+00
8                                      9.6606133775675507e-01
9                                      1.3803046707578075e+00
10                                     9.6908256846419705e-01
11                                     9.6571516047022432e-01
12                                     1.0000642874789445e+00
13                                     9.7915503620904942e-01
14                                     2.4086144162074860e-01
15                                     4.7101971747913424e-01
16                                     8.9662550489610804e-01
17                                     8.9622829801799164e-01
18                                     2.9291600087092878e-01
19                                     6.4300166302016426e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1135813084382820e+00
1                                      6.2019300705320903e+00
2                                      5.9066222214274555e+00
3                                      6.2077611569107249e+00
4                                      6.1408400106973788e+00
5                                      6.1235838861678840e+00
6                                      8.5046771859972825e-01
7                                      8.4900296717552926e-01
8                                      8.5138821713660184e-01
9                                      8.5008383828437128e-01
10                                     8.5132027918061637e-01
11                                     5.8163811965168017e+00
12                                     7.4349118316233316e+00
13                                     7.0809120830828642e-01
14                                     7.0424567351619694e-01
15                                     8.0217020398889427e-01
16                                     1.0986407165702414e+00
17                                     2.8488977494925731e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1358130843828196e-01
1                                     -2.0193007053209033e-01
2                                      9.3377778572544479e-02
3                                     -2.0776115691072494e-01
4                                     -1.4084001069737884e-01
5                                     -1.2358388616788396e-01
6                                      1.4953228140027175e-01
7                                      1.5099703282447074e-01
8                                      1.4861178286339816e-01
9                                      1.4991616171562872e-01
10                                     1.4867972081938363e-01
11                                     1.8361880348319826e-01
12                                    -4.3491183162333158e-01
13                                     2.9190879169171358e-01
14                                     2.9575432648380306e-01
15                                     1.9782979601110573e-01
16                                    -9.8640716570241427e-02
17                                     5.1102250507426916e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8709167573065439e+00
1                                      3.9579697812563097e+00
2                                      3.6969483791453968e+00
3                                      3.9155042398780990e+00
4                                      3.9165064142529857e+00
5                                      3.8885001727315736e+00
6                                      9.6407700212575853e-01
7                                      9.6303843542675494e-01
8                                      9.6798030036245497e-01
9                                      9.7458382938692822e-01
10                                     9.6588484676214370e-01
11                                     3.7462173287093039e+00
12                                     3.2140897683578267e+00
13                                     9.2797482054496450e-01
14                                     9.2235866468054550e-01
15                                     9.6555112043508773e-01
16                                     1.0127162956235587e+00
17                                     1.5332444302323012e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8709167573065830e+00
1                                      3.9579697812564794e+00
2                                      3.6969483791453941e+00
3                                      3.9155042398780360e+00
4                                      3.9165064142529946e+00
5                                      3.8885001727317912e+00
6                                      9.6407700212572489e-01
7                                      9.6303843542680823e-01
8                                      9.6798030036245963e-01
9                                      9.7458382938692001e-01
10                                     9.6588484676211994e-01
11                                     3.7462173287092995e+00
12                                     3.2140897683578515e+00
13                                     9.2797482054497038e-01
14                                     9.2235866468054573e-01
15                                     9.6555112043505886e-01
16                                     1.0127162956235889e+00
17                                     1.5332444302322230e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 352
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863987784098e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 352
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863987784098e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849548918903594e+01
   &eCorr [&Type "Double"]      -3.8573437713760979e+00
   &eXC [&Type "Double"]      -9.2706892690279687e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 352
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5578363000000000e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1370330756600003e+02
$End
$SCF_Timings
   &GeometryIndex 352
   &TOTAL [&Type "Double"]       8.3389720000000001e+00
   &PREP [&Type "Double"]       3.3810120000000001e+00
   &FOCK [&Type "Double"]       6.5903690000000008e+00
   &DENS [&Type "Double"]       8.0824000000001561e-02
   &ETOT [&Type "Double"]       5.4256000000000526e-02
   &POP [&Type "Double"]       1.0494719999999997e+00
   &TRAFO [&Type "Double"]       6.2024999999998442e-02
   &DIIS [&Type "Double"]       5.1436000000000703e-02
   &SOSCF [&Type "Double"]       2.7081600000000083e-01
   &XC [&Type "Double"]       1.3223220000000024e+00
   &FOCKSTART [&Type "Double"]       2.5031000000001580e-02
   &SOLV [&Type "Double"]       6.1857199999999857e-01
   &SOLV_INIT [&Type "Double"]       9.5038999999999874e-02
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.1549000000027618e-02
   &INT_DENS [&Type "Double"]       7.4699000000001625e-02
   &INT_DENSIO [&Type "Double"]       2.2256663850000000e+03
   &INT_FUNC [&Type "Double"]       6.0849999999943449e-03
   &INT_POT [&Type "Double"]       7.2998999999983383e-02
   &INT_POTIO [&Type "Double"]       2.9290000000052885e-03
   &INT_SUM [&Type "Double"]       1.0199999999995768e-03
   &SPLITRIJ [&Type "Double"]       4.3676600000000043e-01
   &COSX [&Type "Double"]       4.6086510000000018e+00
$End
$VdW_Correction
   &GeometryIndex 352
   &vdW [&Type "Double"]      -3.5758457743594679e-02
$End
$Single_Point_Data
   &GeometryIndex 352
   &FinalEnergy [&Type "Double"]      -1.9671221572361535e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 352
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6708732978358403e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0729826402853760e+01
1                                      1.4680522237770397e+00
2                                     -6.1097555011683156e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8398271890887397e+01
1                                     -3.3240969858101543e-01
2                                      6.7482958568140550e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3315545119663632e+00
1                                      1.1356425251960243e+00
2                                      6.3854035564573941e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 353
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.615211642514    3.517237446273    3.104296076864
              C     -3.464062683463    4.949217782355    2.654350194599
              C     -1.181578340907    4.320758048861    3.820902276116
              C     -1.071644912495    2.223157788164    5.420868011943
              C     -3.224718732286    0.795230498121    5.865604218763
              C     -5.500388259984    1.439306886252    4.711087025608
              H     -7.379894217441    4.025027333176    2.204398404778
              H     -7.176105624566    0.319964185472    5.059940102057
              H     -3.549117059001    6.566735302558    1.403116456082
              H      0.691870080753    1.669468501146    6.301338817295
              H     -3.126930791867   -0.827509888697    7.106076773288
              C      1.033321224085    5.943912879427    3.344652441521
              N      2.840547207361    6.269607356056    5.277933080873
              H      2.575214769381    5.299661620693    6.900914299428
              H      3.496412512856    8.044718508963    5.534885872421
              H      0.638129955441    7.659119046206    2.308662149491
              H      1.956939605360    4.542474516200    0.418713954745
              Cu     4.289110870847    4.360734786787    2.097248482449
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 353
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1365920045281452e-01
1                                     -2.0256045672176271e-01
2                                      9.3449498241878537e-02
3                                     -2.0796899590320628e-01
4                                     -1.4087414081051541e-01
5                                     -1.2416849400892094e-01
6                                      1.4935039804575356e-01
7                                      1.5076273012631947e-01
8                                      1.4835282067436228e-01
9                                      1.4971483648614781e-01
10                                     1.4851183256751765e-01
11                                     1.7943806683330354e-01
12                                    -4.3727613048684155e-01
13                                     2.9166540490922865e-01
14                                     2.9539628793162920e-01
15                                     1.9809932922117124e-01
16                                    -9.4018779702238930e-02
17                                     5.1578499304795500e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 353
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2371504160150870e-01
1                                     -8.6766869221500897e-02
2                                     -1.5317598307184443e-01
3                                     -9.4731438099965537e-02
4                                     -1.2426662120155818e-01
5                                     -1.1719317635787529e-01
6                                      1.5429292951427609e-01
7                                      1.5372291868378085e-01
8                                      1.5881859063667780e-01
9                                      1.5816809967771284e-01
10                                     1.5401204227710152e-01
11                                    -1.8567822613096574e-01
12                                     4.7696284111769849e-02
13                                     1.9752647062147854e-01
14                                     2.0440619385097647e-01
15                                     1.7131465918888467e-01
16                                     4.2519164982150137e-02
17                                     4.4305000213934775e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 353
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4240507978291213e+00
1                                      1.3835206043963864e+00
2                                      9.7161446813119645e-01
3                                      1.3495906435707403e+00
4                                      9.6837280197553066e-01
5                                      1.2970898226981924e+00
6                                      1.0219605119516080e+00
7                                      1.4466804470758134e+00
8                                      9.6619345171562132e-01
9                                      1.3807180606432361e+00
10                                     9.6915539618808233e-01
11                                     9.6582872493325156e-01
12                                     9.9705226602495889e-01
13                                     9.7978922448887706e-01
14                                     2.5056164024985184e-01
15                                     4.7135172055612062e-01
16                                     8.9690581126540414e-01
17                                     8.9654262727689882e-01
18                                     2.9200939458754688e-01
19                                     6.3514526902273549e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1136592004528172e+00
1                                      6.2025604567217663e+00
2                                      5.9065505017581170e+00
3                                      6.2079689959032018e+00
4                                      6.1408741408105190e+00
5                                      6.1241684940089165e+00
6                                      8.5064960195424622e-01
7                                      8.4923726987368053e-01
8                                      8.5164717932563705e-01
9                                      8.5028516351385242e-01
10                                     8.5148816743248257e-01
11                                     5.8205619331666973e+00
12                                     7.4372761304868371e+00
13                                     7.0833459509077168e-01
14                                     7.0460371206837114e-01
15                                     8.0190067077882898e-01
16                                     1.0940187797022389e+00
17                                     2.8484215006952034e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1365920045281719e-01
1                                     -2.0256045672176626e-01
2                                      9.3449498241882978e-02
3                                     -2.0796899590320184e-01
4                                     -1.4087414081051897e-01
5                                     -1.2416849400891650e-01
6                                      1.4935039804575378e-01
7                                      1.5076273012631947e-01
8                                      1.4835282067436295e-01
9                                      1.4971483648614758e-01
10                                     1.4851183256751743e-01
11                                     1.7943806683330266e-01
12                                    -4.3727613048683711e-01
13                                     2.9166540490922832e-01
14                                     2.9539628793162886e-01
15                                     1.9809932922117102e-01
16                                    -9.4018779702238930e-02
17                                     5.1578499304796566e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8710027406969427e+00
1                                      3.9587454379362104e+00
2                                      3.6951262768228066e+00
3                                      3.9153369753918765e+00
4                                      3.9164705027624462e+00
5                                      3.8884714406821992e+00
6                                      9.6410271812527748e-01
7                                      9.6309138968532704e-01
8                                      9.6803674032106046e-01
9                                      9.7470418431994088e-01
10                                     9.6590925262986838e-01
11                                     3.7512902061366962e+00
12                                     3.2099120651295507e+00
13                                     9.2811658074791870e-01
14                                     9.2250895883475037e-01
15                                     9.6541335232964798e-01
16                                     1.0134136245979446e+00
17                                     1.5230723544496243e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8710027406972518e+00
1                                      3.9587454379364093e+00
2                                      3.6951262768229070e+00
3                                      3.9153369753922247e+00
4                                      3.9164705027628743e+00
5                                      3.8884714406825989e+00
6                                      9.6410271812530257e-01
7                                      9.6309138968537278e-01
8                                      9.6803674032112674e-01
9                                      9.7470418431995753e-01
10                                     9.6590925262989669e-01
11                                     3.7512902061367406e+00
12                                     3.2099120651295134e+00
13                                     9.2811658074792547e-01
14                                     9.2250895883475170e-01
15                                     9.6541335232968328e-01
16                                     1.0134136245979601e+00
17                                     1.5230723544496527e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 353
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863086064921e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 353
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863086064921e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8851328350029121e+01
   &eCorr [&Type "Double"]      -3.8575471710747546e+00
   &eXC [&Type "Double"]      -9.2708875521103877e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 353
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5586234000000006e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1337575524399995e+02
$End
$SCF_Timings
   &GeometryIndex 353
   &TOTAL [&Type "Double"]       1.4954209000000001e+01
   &PREP [&Type "Double"]       1.9640160000000000e+00
   &FOCK [&Type "Double"]       1.1920919000000000e+01
   &DENS [&Type "Double"]       1.1507800000000046e-01
   &ETOT [&Type "Double"]       1.2631329999999998e+00
   &POP [&Type "Double"]       1.0540740000000000e+00
   &TRAFO [&Type "Double"]       4.8925000000000551e-02
   &DIIS [&Type "Double"]       3.3588299999999993e-01
   &SOSCF [&Type "Double"]       3.4555800000000048e-01
   &XC [&Type "Double"]       1.8568929999999990e+00
   &FOCKSTART [&Type "Double"]       2.9622999999997068e-02
   &SOLV [&Type "Double"]       1.0561809999999987e+00
   &SOLV_INIT [&Type "Double"]       1.1372200000000010e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.9999999977547986e-06
   &INT_BF [&Type "Double"]       1.0748400000001945e-01
   &INT_DENS [&Type "Double"]       1.0455499999998663e-01
   &INT_DENSIO [&Type "Double"]       3.8685933590000004e+03
   &INT_FUNC [&Type "Double"]       9.3270000000149622e-03
   &INT_POT [&Type "Double"]       1.1495900000000114e-01
   &INT_POTIO [&Type "Double"]       3.8959999999947925e-03
   &INT_SUM [&Type "Double"]       9.1137999999998165e-02
   &SPLITRIJ [&Type "Double"]       1.8496480000000028e+00
   &COSX [&Type "Double"]       6.2009290000000021e+00
$End
$VdW_Correction
   &GeometryIndex 353
   &vdW [&Type "Double"]      -3.5775757484575052e-02
$End
$Single_Point_Data
   &GeometryIndex 353
   &FinalEnergy [&Type "Double"]      -1.9671220843639767e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 353
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$DFT_Energy
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   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863604885633e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850210789074680e+01
   &eCorr [&Type "Double"]      -3.8572998494501438e+00
   &eXC [&Type "Double"]      -9.2707510638524823e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 359
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5385285000000000e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1355910697299998e+02
$End
$SCF_Timings
   &GeometryIndex 359
   &TOTAL [&Type "Double"]       8.4742929999999994e+00
   &PREP [&Type "Double"]       2.0140039999999999e+00
   &FOCK [&Type "Double"]       6.9212610000000003e+00
   &DENS [&Type "Double"]       1.1039700000000074e-01
   &ETOT [&Type "Double"]       8.5507000000001554e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       5.4069999999999396e-02
   &DIIS [&Type "Double"]       5.1940000000000097e-02
   &SOSCF [&Type "Double"]       2.6619399999999738e-01
   &XC [&Type "Double"]       1.3565960000000015e+00
   &FOCKSTART [&Type "Double"]       8.6724999999999497e-02
   &SOLV [&Type "Double"]       5.4374399999999978e-01
   &SOLV_INIT [&Type "Double"]       9.7563000000000066e-02
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       6.7520000000009350e-02
   &INT_DENS [&Type "Double"]       7.1105000000005081e-02
   &INT_DENSIO [&Type "Double"]       1.8960526189999998e+03
   &INT_FUNC [&Type "Double"]       6.1130000000084728e-03
   &INT_POT [&Type "Double"]       6.4333999999983682e-02
   &INT_POTIO [&Type "Double"]       2.7010000000045054e-03
   &INT_SUM [&Type "Double"]       8.7700000000268119e-04
   &SPLITRIJ [&Type "Double"]       4.3373000000000017e-01
   &COSX [&Type "Double"]       4.6803679999999996e+00
$End
$VdW_Correction
   &GeometryIndex 359
   &vdW [&Type "Double"]      -3.5746664421807128e-02
$End
$Single_Point_Data
   &GeometryIndex 359
   &FinalEnergy [&Type "Double"]      -1.9671221071529851e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 359
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.6887962008771293e-04
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -9.9910860674912888e-06
1                                     -8.2864943265280600e-06
2                                      7.5732632749907198e-06
3                                      2.8340470493392689e-05
4                                      2.2200414743355474e-05
5                                      5.5847273304746357e-06
6                                     -1.0942587953296384e-04
7                                      1.1473206957149060e-04
8                                     -5.5908760854505377e-05
9                                      4.3852047640088366e-05
10                                     1.9970226849255648e-05
11                                    -6.4866249280524403e-06
12                                    -4.3588590875160652e-06
13                                    -6.9883708521351691e-06
14                                     1.3891530816912567e-05
15                                     4.7156750772309576e-06
16                                     1.5102238695961507e-06
17                                     5.2727985882657601e-06
18                                     1.0067281167286499e-06
19                                    -4.7315811837378603e-06
20                                     1.5915862012196648e-06
21                                     1.0807781751057978e-06
22                                    -1.2913569699504778e-06
23                                     7.7993690512250565e-06
24                                    -8.3155862369820857e-06
25                                    -6.7536075311367479e-06
26                                    -6.2630649796340367e-06
27                                    -6.4855193460028787e-06
28                                    -1.4703670538681137e-05
29                                     7.1896168866961868e-06
30                                     1.2613527307100666e-05
31                                     4.0275247918283819e-06
32                                     8.4285809459919907e-06
33                                     1.8091415677872331e-04
34                                    -3.3538119892764377e-04
35                                    -4.2985910285924260e-04
36                                     2.7726973908832745e-04
37                                     4.1620361954204589e-06
38                                     1.1640128340639175e-04
39                                    -3.2630472864977390e-05
40                                     3.2198843792571072e-06
41                                    -8.4143421543497114e-06
42                                    -3.8192422498009441e-05
43                                     1.6375512245036270e-05
44                                    -7.7779155408297981e-06
45                                    -1.5470879404589814e-04
46                                    -2.5207321008729273e-05
47                                    -3.0504131630183578e-06
48                                    -1.0439759588647362e-04
49                                     1.2837981917278334e-04
50                                     2.3868793281212443e-04
51                                    -8.1286877780686970e-05
52                                     8.8765605411346687e-05
53                                     1.0533939398284329e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 360
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.622136213978    3.526554515652    3.118907863341
              C     -3.471006656707    4.957359741706    2.663002527742
              C     -1.183211728176    4.320144388132    3.813802195866
              C     -1.068138281280    2.215670946394    5.404427006257
              C     -3.220639579815    0.788868310579    5.854741568713
              C     -5.501747715486    1.441456023407    4.715603627745
              H     -7.391046813591    4.041142726332    2.231232849679
              H     -7.177109503491    0.322834548366    5.068484380084
              H     -3.560917063707    6.580873676791    1.419937868953
              H      0.700210922490    1.655999935073    6.271536642574
              H     -3.118291281939   -0.839974155211    7.086848859926
              C      1.034275281184    5.939582474225    3.331649656129
              N      2.831412968397    6.278696965857    5.273653466486
              H      2.543420861787    5.325498220630    6.902865799827
              H      3.470921333445    8.060405500891    5.526754707365
              H      0.640257901323    7.650373394875    2.287828517519
              H      1.996568854159    4.510801562874    0.431513019688
              Cu     4.329070676946    4.342533821440    2.132198080428
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 360
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1319618800137121e-01
1                                     -2.0394945455063063e-01
2                                      8.3894598076318161e-02
3                                     -2.0643694630572362e-01
4                                     -1.4039793343016527e-01
5                                     -1.2409344541691425e-01
6                                      1.4943379875166907e-01
7                                      1.5086559594049931e-01
8                                      1.4847306852788034e-01
9                                      1.5069825951888083e-01
10                                     1.4856029611279364e-01
11                                     1.9480822022054589e-01
12                                    -4.4218903230558571e-01
13                                     2.9127245010908664e-01
14                                     2.9484970559546675e-01
15                                     1.9885558284392169e-01
16                                    -9.3280890608267164e-02
17                                     5.1183231492126424e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 360
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2362829473517678e-01
1                                     -8.6801942371431906e-02
2                                     -1.5356189255759833e-01
3                                     -9.4625967845676229e-02
4                                     -1.2414565600056005e-01
5                                     -1.1700052442968811e-01
6                                      1.5431647909026291e-01
7                                      1.5377213055422478e-01
8                                      1.5878372685385167e-01
9                                      1.5847046753362570e-01
10                                     1.5403963703608703e-01
11                                    -1.8186068924221033e-01
12                                     4.6259028803334878e-02
13                                     1.9751560265644552e-01
14                                     2.0422327589019851e-01
15                                     1.7091383083017009e-01
16                                     4.3565248992875838e-02
17                                     4.3976553894096071e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 360
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4231640431306480e+00
1                                      1.3843649298839198e+00
2                                      9.7150095412485271e-01
3                                      1.3508953631308818e+00
4                                      9.6815545250520041e-01
5                                      1.2962437914700859e+00
6                                      1.0274535214575011e+00
7                                      1.4476401073103131e+00
8                                      9.6596461678116563e-01
9                                      1.3800462705830288e+00
10                                     9.6915224199606775e-01
11                                     9.6575332596644126e-01
12                                     9.9163691005426280e-01
13                                     9.7843127828582821e-01
14                                     2.4930030070619696e-01
15                                     4.5777104928183387e-01
16                                     8.9714626360167371e-01
17                                     8.9684049126046328e-01
18                                     2.9470554038016372e-01
19                                     6.2999520066851089e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131961880013730e+00
1                                      6.2039494545506297e+00
2                                      5.9161054019236845e+00
3                                      6.2064369463057236e+00
4                                      6.1403979334301706e+00
5                                      6.1240934454169160e+00
6                                      8.5056620124833082e-01
7                                      8.4913440405950080e-01
8                                      8.5152693147211966e-01
9                                      8.4930174048111895e-01
10                                     8.5143970388720636e-01
11                                     5.8051917797794550e+00
12                                     7.4421890323055786e+00
13                                     7.0872754989091336e-01
14                                     7.0515029440453336e-01
15                                     8.0114441715607776e-01
16                                     1.0932808906082672e+00
17                                     2.8488167685078739e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1319618800137299e-01
1                                     -2.0394945455062974e-01
2                                      8.3894598076315496e-02
3                                     -2.0643694630572362e-01
4                                     -1.4039793343017060e-01
5                                     -1.2409344541691603e-01
6                                      1.4943379875166918e-01
7                                      1.5086559594049920e-01
8                                      1.4847306852788034e-01
9                                      1.5069825951888105e-01
10                                     1.4856029611279364e-01
11                                     1.9480822022054500e-01
12                                    -4.4218903230557860e-01
13                                     2.9127245010908664e-01
14                                     2.9484970559546664e-01
15                                     1.9885558284392224e-01
16                                    -9.3280890608267164e-02
17                                     5.1183231492126069e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8705466455735067e+00
1                                      3.9596602458802597e+00
2                                      3.7128547669780598e+00
3                                      3.9121905370982200e+00
4                                      3.9164111601967155e+00
5                                      3.8888631440970816e+00
6                                      9.6409375712258183e-01
7                                      9.6309135349949693e-01
8                                      9.6816248490229073e-01
9                                      9.7447843332336193e-01
10                                     9.6592971544391304e-01
11                                     3.7328568375239914e+00
12                                     3.2080614659675675e+00
13                                     9.2837641353409706e-01
14                                     9.2294035391728546e-01
15                                     9.6381486301564867e-01
16                                     1.0129238143833308e+00
17                                     1.5107254488388975e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8705466455734721e+00
1                                      3.9596602458802810e+00
2                                      3.7128547669780465e+00
3                                      3.9121905370983754e+00
4                                      3.9164111601970264e+00
5                                      3.8888631440973596e+00
6                                      9.6409375712256018e-01
7                                      9.6309135349952824e-01
8                                      9.6816248490235646e-01
9                                      9.7447843332333406e-01
10                                     9.6592971544395301e-01
11                                     3.7328568375237730e+00
12                                     3.2080614659677291e+00
13                                     9.2837641353411549e-01
14                                     9.2294035391729179e-01
15                                     9.6381486301562802e-01
16                                     1.0129238143833248e+00
17                                     1.5107254488387838e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 360
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863518786268e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 360
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863518786268e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850335250487021e+01
   &eCorr [&Type "Double"]      -3.8573061165467455e+00
   &eXC [&Type "Double"]      -9.2707641367033773e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 360
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5385587999999993e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1352567250699997e+02
$End
$SCF_Timings
   &GeometryIndex 360
   &TOTAL [&Type "Double"]       1.0254954000000000e+01
   &PREP [&Type "Double"]       2.1461349999999997e+00
   &FOCK [&Type "Double"]       7.7952710000000023e+00
   &DENS [&Type "Double"]       7.7591999999999217e-02
   &ETOT [&Type "Double"]       7.5270599999999677e-01
   &POP [&Type "Double"]       1.0627779999999998e+00
   &TRAFO [&Type "Double"]       3.9813999999999794e-02
   &DIIS [&Type "Double"]       5.2160000000000206e-02
   &SOSCF [&Type "Double"]       3.0154200000000042e-01
   &XC [&Type "Double"]       3.0701229999999997e+00
   &FOCKSTART [&Type "Double"]       2.5605000000001876e-02
   &SOLV [&Type "Double"]       5.4921199999999892e-01
   &SOLV_INIT [&Type "Double"]       9.5932000000000128e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       6.5970999999998448e-02
   &INT_DENS [&Type "Double"]       6.7021000000002218e-02
   &INT_DENSIO [&Type "Double"]       2.2639928369999998e+03
   &INT_FUNC [&Type "Double"]       6.1199999999970167e-03
   &INT_POT [&Type "Double"]       6.2945000000000473e-02
   &INT_POTIO [&Type "Double"]       2.7919999999919121e-03
   &INT_SUM [&Type "Double"]       1.4795999999998699e-02
   &SPLITRIJ [&Type "Double"]       4.0380999999999778e-01
   &COSX [&Type "Double"]       4.0682449999999992e+00
$End
$VdW_Correction
   &GeometryIndex 360
   &vdW [&Type "Double"]      -3.5749211755605914e-02
$End
$Single_Point_Data
   &GeometryIndex 360
   &FinalEnergy [&Type "Double"]      -1.9671221010903823e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 360
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6604279348240572e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0863885241911298e+01
1                                      1.3903722011601674e+00
2                                     -6.0336821608374720e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8534513865576109e+01
1                                     -2.5654833345453865e-01
2                                      6.6389500556770669e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3293713763351889e+00
1                                      1.1338238677056287e+00
2                                      6.0526789483959487e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 361
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.621064767432    3.525760242446    3.117014900548
              C     -3.469597503590    4.955816464237    2.660352347540
              C     -1.181986848766    4.318760178549    3.811606782651
              C     -1.067451859661    2.215209031006    5.403491044311
              C     -3.220289681413    0.789152253068    5.854560263682
              C     -5.501205369299    1.441574858896    4.714942714735
              H     -7.389826030365    4.040223117082    2.228969639125
              H     -7.176831404854    0.323536400867    5.068417053148
              H     -3.559097905326    6.578622588167    1.416333591144
              H      0.700735190125    1.655660594745    6.271010486450
              H     -3.118355881334   -0.838982589218    7.087637462601
              C      1.035870991481    5.937442205306    3.328620318845
              N      2.834341639067    6.277733298158    5.272475535042
              H      2.546998335713    5.325738772377    6.902507105173
              H      3.474669270888    8.059287018071    5.524596565273
              H      0.642435342414    7.647778236939    2.283834041664
              H      1.977038843112    4.524895903244    0.457455601113
              Cu     4.325511600800    4.340614024073    2.131163185276
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 361
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1323451850486244e-01
1                                     -2.0460998091449589e-01
2                                      8.4001448398220546e-02
3                                     -2.0666292165595035e-01
4                                     -1.4042224833598205e-01
5                                     -1.2472241901330960e-01
6                                      1.4925431204064199e-01
7                                      1.5062274570987710e-01
8                                      1.4820955211593645e-01
9                                      1.5049101207356408e-01
10                                     1.4839442610984332e-01
11                                     1.9058616281286955e-01
12                                    -4.4455870387455132e-01
13                                     2.9102725336743140e-01
14                                     2.9449231633336015e-01
15                                     1.9906837976776837e-01
16                                    -8.8503006966754727e-02
17                                     5.1656619053572683e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 361
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2388694905328190e-01
1                                     -8.7349530673709097e-02
2                                     -1.5382680936686732e-01
3                                     -9.5106930759395247e-02
4                                     -1.2441484497104671e-01
5                                     -1.1761870268949171e-01
6                                      1.5423586700371483e-01
7                                      1.5366609259711250e-01
8                                      1.5867656142460829e-01
9                                      1.5839744887742979e-01
10                                     1.5396352155698867e-01
11                                    -1.8480707650475559e-01
12                                     4.4317080766333561e-02
13                                     1.9720626663527097e-01
14                                     2.0385023785102929e-01
15                                     1.7073651591282391e-01
16                                     4.9912026652121355e-02
17                                     4.4204922474045105e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 361
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4231627840129883e+00
1                                      1.3843673043644691e+00
2                                      9.7159771567174513e-01
3                                      1.3517056380675136e+00
4                                      9.6827459320872555e-01
5                                      1.2970864933180728e+00
6                                      1.0253751467282382e+00
7                                      1.4472126625194246e+00
8                                      9.6613963369170475e-01
9                                      1.3804092908064751e+00
10                                     9.6924338166083657e-01
11                                     9.6590425899896748e-01
12                                     9.8862646202464299e-01
13                                     9.7907857408450016e-01
14                                     2.5933366457550183e-01
15                                     4.5797155548332941e-01
16                                     8.9742989834094178e-01
17                                     8.9715152987710278e-01
18                                     2.9387344107835578e-01
19                                     6.2186115886621129e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1132345185048624e+00
1                                      6.2046099809144932e+00
2                                      5.9159985516017803e+00
3                                      6.2066629216559530e+00
4                                      6.1404222483359847e+00
5                                      6.1247224190133052e+00
6                                      8.5074568795935790e-01
7                                      8.4937725429012256e-01
8                                      8.5179044788406355e-01
9                                      8.4950898792643614e-01
10                                     8.5160557389015634e-01
11                                     5.8094138371871287e+00
12                                     7.4445587038745504e+00
13                                     7.0897274663256882e-01
14                                     7.0550768366664007e-01
15                                     8.0093162023223186e-01
16                                     1.0885030069667549e+00
17                                     2.8483433809464252e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1323451850486244e-01
1                                     -2.0460998091449323e-01
2                                      8.4001448398219658e-02
3                                     -2.0666292165595301e-01
4                                     -1.4042224833598471e-01
5                                     -1.2472241901330516e-01
6                                      1.4925431204064210e-01
7                                      1.5062274570987744e-01
8                                      1.4820955211593645e-01
9                                      1.5049101207356386e-01
10                                     1.4839442610984366e-01
11                                     1.9058616281287133e-01
12                                    -4.4455870387455043e-01
13                                     2.9102725336743118e-01
14                                     2.9449231633335993e-01
15                                     1.9906837976776814e-01
16                                    -8.8503006966754949e-02
17                                     5.1656619053574815e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8704984643024183e+00
1                                      3.9603402150466813e+00
2                                      3.7109994552659806e+00
3                                      3.9120430780979820e+00
4                                      3.9163120923650308e+00
5                                      3.8887746421670411e+00
6                                      9.6411401744385616e-01
7                                      9.6314604179417895e-01
8                                      9.6822626782413856e-01
9                                      9.7458856760604062e-01
10                                     9.6594587902392448e-01
11                                     3.7381613787662822e+00
12                                     3.2038629051808041e+00
13                                     9.2851409817075581e-01
14                                     9.2308601990863504e-01
15                                     9.6369539585203667e-01
16                                     1.0135897065094095e+00
17                                     1.5001343708444637e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8704984643026865e+00
1                                      3.9603402150470703e+00
2                                      3.7109994552660561e+00
3                                      3.9120430780979403e+00
4                                      3.9163120923652359e+00
5                                      3.8887746421671965e+00
6                                      9.6411401744389269e-01
7                                      9.6314604179419916e-01
8                                      9.6822626782420174e-01
9                                      9.7458856760601065e-01
10                                     9.6594587902396756e-01
11                                     3.7381613787662635e+00
12                                     3.2038629051807650e+00
13                                     9.2851409817075059e-01
14                                     9.2308601990863970e-01
15                                     9.6369539585203934e-01
16                                     1.0135897065094170e+00
17                                     1.5001343708446626e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 361
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863365146827e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 361
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863365146827e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852198883750418e+01
   &eCorr [&Type "Double"]      -3.8575128141866069e+00
   &eXC [&Type "Double"]      -9.2709711697937024e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 361
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5398758000000000e-02
   &NPoints [&Type "Integer"] 1634
   &SurfaceArea [&Type "Double"]       6.1322173051300001e+02
$End
$SCF_Timings
   &GeometryIndex 361
   &TOTAL [&Type "Double"]       1.2890338000000000e+01
   &PREP [&Type "Double"]       2.2677040000000002e+00
   &FOCK [&Type "Double"]       1.0587195999999997e+01
   &DENS [&Type "Double"]       1.5601399999999721e-01
   &ETOT [&Type "Double"]       8.2653000000000088e-02
   &POP [&Type "Double"]       1.4014329999999990e+00
   &TRAFO [&Type "Double"]       6.2623000000000317e-02
   &DIIS [&Type "Double"]       7.0518000000000303e-02
   &SOSCF [&Type "Double"]       5.5083399999999960e-01
   &XC [&Type "Double"]       2.4359600000000019e+00
   &FOCKSTART [&Type "Double"]       3.4119999999997930e-02
   &SOLV [&Type "Double"]       1.0727720000000014e+00
   &SOLV_INIT [&Type "Double"]       1.1563699999999999e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       3.9999999996709334e-06
   &INT_BF [&Type "Double"]       1.6590999999998512e-01
   &INT_DENS [&Type "Double"]       1.5803800000000612e-01
   &INT_DENSIO [&Type "Double"]       4.1895699949999998e+03
   &INT_FUNC [&Type "Double"]       1.4108999999968397e-02
   &INT_POT [&Type "Double"]       1.4367800000000308e-01
   &INT_POTIO [&Type "Double"]       6.0450000000056292e-03
   &INT_SUM [&Type "Double"]       8.6977000000002747e-02
   &SPLITRIJ [&Type "Double"]       1.1682060000000001e+00
   &COSX [&Type "Double"]       6.1393529999999989e+00
$End
$VdW_Correction
   &GeometryIndex 361
   &vdW [&Type "Double"]      -3.5766058446856153e-02
$End
$Single_Point_Data
   &GeometryIndex 361
   &FinalEnergy [&Type "Double"]      -1.9671221025731295e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 361
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.2536342647969635e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.3586406568054858e-05
1                                      3.6014012158487146e-05
2                                      4.5777938021185688e-05
3                                     -1.3718356482165205e-05
4                                      7.1560138870396518e-05
5                                     -1.2501590872133242e-04
6                                      6.3019276564795087e-04
7                                     -2.6975488567345480e-07
8                                     -5.0612749243175215e-04
9                                     -5.5451027990397579e-05
10                                    -1.5296268073005704e-04
11                                     9.7751998028177388e-05
12                                     1.2914424130867902e-04
13                                     2.3410154383484425e-05
14                                     6.6762633640846033e-05
15                                    -8.4397002075999690e-07
16                                     5.3720420172385811e-05
17                                    -4.1770630754679249e-05
18                                     7.7602537633283237e-06
19                                    -3.0957881938024722e-06
20                                     4.1256838455668216e-06
21                                     5.2471547142468654e-06
22                                    -4.6694403637507055e-06
23                                    -5.5320626942580159e-07
24                                    -2.2384585983470698e-06
25                                    -2.8046169558656119e-05
26                                    -1.7131892403357871e-05
27                                    -7.4620440306537880e-07
28                                    -1.7947315335643485e-05
29                                    -1.8654671168280405e-05
30                                     9.8194168088134925e-06
31                                     7.5445378199975562e-06
32                                     3.2280968130379774e-06
33                                     4.7104416473268051e-05
34                                    -1.2587929887122851e-04
35                                     1.0387581223380456e-03
36                                    -8.0828236110039092e-05
37                                    -1.3532434809998084e-05
38                                    -5.7277660463966884e-05
39                                     1.1089177861607605e-04
40                                    -2.1413566488635264e-05
41                                     9.8004442778612229e-05
42                                     1.4092723255569776e-04
43                                     4.5479357251562876e-05
44                                     9.9230709818671191e-06
45                                     2.6591727574058809e-04
46                                    -3.1536338144169494e-04
47                                    -5.4361049951621955e-04
48                                     3.5144789702762683e-04
49                                    -7.7629762093106406e-05
50                                    -5.3973984928437873e-06
51                                    -1.5210398436827136e-03
52                                     5.2308076954733925e-04
53                                    -4.8792819089466151e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 362
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.622136952049    3.526373553116    3.118666640168
              C     -3.471048402658    4.957084028682    2.661908986330
              C     -1.182522064633    4.319404917759    3.810829372530
              C     -1.067294439992    2.215616826896    5.402024594386
              C     -3.219907330742    0.789085362137    5.853728833751
              C     -5.501443770483    1.441548376214    4.715677800721
              H     -7.391443885264    4.041238634059    2.231897131983
              H     -7.176840209036    0.323360535912    5.069801884537
              H     -3.561430763167    6.580578773827    1.418811118442
              H      0.701395309625    1.655869697157    6.268426038909
              H     -3.117168443868   -0.839420047110    7.086276193760
              C      1.037530177339    5.936393872144    3.324343910004
              N      2.832407132542    6.277362198697    5.271301860300
              H      2.541297780445    5.325588197981    6.900565927159
              H      3.469908350539    8.059532821077    5.524669338316
              H      0.643557405944    7.649779621215    2.284559459565
              H      1.984711456285    4.518869763349    0.457613382306
              Cu     4.332322610734    4.340555464900    2.133886165153
$End
$SCF_Energy
   &GeometryIndex 362
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863485310144e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 362
   &nAlphaEl [&Type "Integer"] 43
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0                                     -1.9670863941661257e+03
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                                                         0

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$DFT_Energy
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45                                    -1.8274642926288215e-04
46                                    -3.9291274470953236e-05
47                                    -1.6092343873620572e-05
48                                     4.9828760228289883e-04
49                                    -7.2711114076196297e-04
50                                    -1.4745340629876242e-03
51                                    -1.2551361963756224e-04
52                                     1.1343410684758743e-04
53                                     9.4496643075742408e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 368
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.628706097190    3.536800910574    3.134164030065
              C     -3.476987318773    4.964970098432    2.670234057106
              C     -1.183461516709    4.317189558853    3.802884426812
              C     -1.063270805816    2.205642014933    5.383819483079
              C     -3.215712517941    0.781461680818    5.841757665252
              C     -5.502802796870    1.444330871077    4.720350012185
              H     -7.402240436405    4.059532539071    2.260550706787
              H     -7.178268037034    0.327593211794    5.078718032296
              H     -3.571787712528    6.594661595740    1.435674886133
              H      0.710330760812    1.639110959533    6.235880628330
              H     -3.108782041490   -0.853695691907    7.065117204969
              C      1.037537116548    5.931519109107    3.313511627996
              N      2.823284618173    6.289383621364    5.268508218376
              H      2.510451980767    5.356486847737    6.905066173417
              H      3.445646433266    8.078242120854    5.514344928427
              H      0.644097154643    7.636011273188    2.258982757854
              H      2.023046824478    4.488753781046    0.472408075567
              Cu     4.369518353628    4.320828095797    2.173015723671
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 368
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1278498410743154e-01
1                                     -2.0636890970485933e-01
2                                      7.3775579074824904e-02
3                                     -2.0489734206041810e-01
4                                     -1.3978585645726049e-01
5                                     -1.2461322232694894e-01
6                                      1.4932767877623498e-01
7                                      1.5070625735815768e-01
8                                      1.4834501431400193e-01
9                                      1.5149481876535398e-01
10                                     1.4842382038566493e-01
11                                     2.0672358163727100e-01
12                                    -4.4995916758329813e-01
13                                     2.9062390284615924e-01
14                                     2.9388135197155651e-01
15                                     1.9976240269934686e-01
16                                    -8.7380472287193811e-02
17                                     5.1272554669895953e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 368
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2379160183012683e-01
1                                     -8.7406942923237807e-02
2                                     -1.5426855760422420e-01
3                                     -9.4988181715839559e-02
4                                     -1.2429851145602200e-01
5                                     -1.1741930475866091e-01
6                                      1.5425309813178434e-01
7                                      1.5371049460306851e-01
8                                      1.5862957485246210e-01
9                                      1.5874946554290825e-01
10                                     1.5398481295553623e-01
11                                    -1.8091316249777289e-01
12                                     4.2642739239108884e-02
13                                     1.9717141630450374e-01
14                                     2.0360253539065976e-01
15                                     1.7029505013776214e-01
16                                     5.1161593543948336e-02
17                                     4.3888548208428446e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 368
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4221342080794306e+00
1                                      1.3852443456704353e+00
2                                      9.7147778280138719e-01
3                                      1.3532716760972241e+00
4                                      9.6800937907168427e-01
5                                      1.2959750583958793e+00
6                                      1.0309911390676101e+00
7                                      1.4480144277676281e+00
8                                      9.6603606307027956e-01
9                                      1.3795436684528495e+00
10                                     9.6930573724561253e-01
11                                     9.6587256390628795e-01
12                                     9.8230874058107409e-01
13                                     9.7761619025928748e-01
14                                     2.5830799565837548e-01
15                                     4.4409174656160955e-01
16                                     8.9766501027501411e-01
17                                     8.9750366890220024e-01
18                                     2.9671798046533815e-01
19                                     6.1608907048799555e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1127849841074280e+00
1                                      6.2063689097048638e+00
2                                      5.9262244209251742e+00
3                                      6.2048973420604181e+00
4                                      6.1397858564572569e+00
5                                      6.1246132223269472e+00
6                                      8.5067232122376568e-01
7                                      8.4929374264184210e-01
8                                      8.5165498568599807e-01
9                                      8.4850518123464613e-01
10                                     8.5157617961433474e-01
11                                     5.7932764183627272e+00
12                                     7.4499591675832963e+00
13                                     7.0937609715384076e-01
14                                     7.0611864802844337e-01
15                                     8.0023759730065280e-01
16                                     1.0873804722871940e+00
17                                     2.8487274453301048e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1278498410742799e-01
1                                     -2.0636890970486377e-01
2                                      7.3775579074825792e-02
3                                     -2.0489734206041810e-01
4                                     -1.3978585645725694e-01
5                                     -1.2461322232694716e-01
6                                      1.4932767877623432e-01
7                                      1.5070625735815790e-01
8                                      1.4834501431400193e-01
9                                      1.5149481876535387e-01
10                                     1.4842382038566526e-01
11                                     2.0672358163727278e-01
12                                    -4.4995916758329635e-01
13                                     2.9062390284615924e-01
14                                     2.9388135197155663e-01
15                                     1.9976240269934720e-01
16                                    -8.7380472287194033e-02
17                                     5.1272554669895243e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699583316351145e+00
1                                      3.9617161718349063e+00
2                                      3.7295782141550937e+00
3                                      3.9081055947049839e+00
4                                      3.9158597441687837e+00
5                                      3.8890113055136739e+00
6                                      9.6410960036218674e-01
7                                      9.6314461068377155e-01
8                                      9.6837429386497376e-01
9                                      9.7435189359984209e-01
10                                     9.6596421914499242e-01
11                                     3.7184721528618985e+00
12                                     3.2013974550338258e+00
13                                     9.2876358775464651e-01
14                                     9.2356311954378500e-01
15                                     9.6198567156076042e-01
16                                     1.0130868029865292e+00
17                                     1.4871097464910434e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699583316349360e+00
1                                      3.9617161718346878e+00
2                                      3.7295782141549676e+00
3                                      3.9081055947050665e+00
4                                      3.9158597441689311e+00
5                                      3.8890113055137787e+00
6                                      9.6410960036216631e-01
7                                      9.6314461068380219e-01
8                                      9.6837429386496110e-01
9                                      9.7435189359982610e-01
10                                     9.6596421914503094e-01
11                                     3.7184721528618123e+00
12                                     3.2013974550338045e+00
13                                     9.2876358775465095e-01
14                                     9.2356311954378068e-01
15                                     9.6198567156076864e-01
16                                     1.0130868029865407e+00
17                                     1.4871097464910648e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 368
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863866429202e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 368
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863866429202e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8851030911007555e+01
   &eCorr [&Type "Double"]      -3.8572490879224359e+00
   &eXC [&Type "Double"]      -9.2708279998929996e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 368
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5198432999999999e-02
   &NPoints [&Type "Integer"] 1642
   &SurfaceArea [&Type "Double"]       6.1336487860299997e+02
$End
$SCF_Timings
   &GeometryIndex 368
   &TOTAL [&Type "Double"]       1.2905151000000000e+01
   &PREP [&Type "Double"]       2.8043070000000001e+00
   &FOCK [&Type "Double"]       1.1478951000000002e+01
   &DENS [&Type "Double"]       7.9283999999997690e-02
   &ETOT [&Type "Double"]       4.8889999999997436e-02
   &POP [&Type "Double"]       1.4316940000000002e+00
   &TRAFO [&Type "Double"]       4.6780999999999295e-02
   &DIIS [&Type "Double"]       6.1596000000000650e-02
   &SOSCF [&Type "Double"]       2.9580699999999904e-01
   &XC [&Type "Double"]       4.1939469999999979e+00
   &FOCKSTART [&Type "Double"]       2.5762000000001173e-02
   &SOLV [&Type "Double"]       7.0952499999999663e-01
   &SOLV_INIT [&Type "Double"]       1.1908700000000039e-01
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       9.7420000000013829e-02
   &INT_DENS [&Type "Double"]       9.4127999999988887e-02
   &INT_DENSIO [&Type "Double"]       2.9709987399999991e+03
   &INT_FUNC [&Type "Double"]       8.4720000000046980e-03
   &INT_POT [&Type "Double"]       9.8890000000006140e-02
   &INT_POTIO [&Type "Double"]       3.2929999999922188e-03
   &INT_SUM [&Type "Double"]       2.5839599999999940e-01
   &SPLITRIJ [&Type "Double"]       4.5312099999999855e-01
   &COSX [&Type "Double"]       5.5585110000000020e+00
$End
$VdW_Correction
   &GeometryIndex 368
   &vdW [&Type "Double"]      -3.5737786186143559e-02
$End
$Single_Point_Data
   &GeometryIndex 368
   &FinalEnergy [&Type "Double"]      -1.9671221244291064e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 368
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6494424450836664e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1012104683597787e+01
1                                      1.3063423618136787e+00
2                                     -5.9345842028630029e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8685659892056265e+01
1                                     -1.7443716158273403e-01
2                                      6.5055399974832024e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3264447915415225e+00
1                                      1.1319052002309447e+00
2                                      5.7095579462019952e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 369
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.627639897124    3.536017549550    3.132305712827
              C     -3.475584306854    4.963432860186    2.667617156583
              C     -1.182238999967    4.315788857368    3.800711451245
              C     -1.062581811834    2.205146318821    5.382896076370
              C     -3.215359171127    0.781716377891    5.841590349730
              C     -5.502260875226    1.444442736149    4.719714023047
              H     -7.401027836344    4.058641309481    2.258330637136
              H     -7.177989687830    0.328291377557    5.078676788185
              H     -3.569978317719    6.592430782157    1.432111219254
              H      0.710860787105    1.638719760282    6.235357599062
              H     -3.108839562353   -0.852747646076    7.065912540713
              C      1.039129357861    5.929357330478    3.310506012044
              N      2.826190418464    6.288407977310    5.267328985051
              H      2.514013830347    5.356715614420    6.904698903099
              H      3.449383422385    8.077109212874    5.512205800716
              H      0.646267839816    7.633397082641    2.255030069207
              H      2.003568128477    4.503068092022    0.498115772750
              Cu     4.365980643482    4.318887004901    2.171879541304
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 369
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1288303748759709e-01
1                                     -2.0699277914358483e-01
2                                      7.3666826384460649e-02
3                                     -2.0506965922303788e-01
4                                     -1.3987715938310252e-01
5                                     -1.2519401074214098e-01
6                                      1.4914793202192111e-01
7                                      1.5048035836646667e-01
8                                      1.4808495913746689e-01
9                                      1.5128027410307210e-01
10                                     1.4825881636927607e-01
11                                     2.0274888709174732e-01
12                                    -4.5240502528606097e-01
13                                     2.9037667411509904e-01
14                                     2.9352166909920929e-01
15                                     1.9992956337490475e-01
16                                    -8.2431714575262438e-02
17                                     5.1735742577720245e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 369
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
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8                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2405189917559056e-01
1                                     -8.7959698945496712e-02
2                                     -1.5452187052631050e-01
3                                     -9.5469692189821487e-02
4                                     -1.2456794171057872e-01
5                                     -1.1803699660658129e-01
6                                      1.5417124275921779e-01
7                                      1.5360406796992776e-01
8                                      1.5852010374114378e-01
9                                      1.5867536212113320e-01
10                                     1.5390805105819794e-01
11                                    -1.8394374424801185e-01
12                                     4.0711699893998698e-02
13                                     1.9686132056245187e-01
14                                     2.0322842419262321e-01
15                                     1.7011875611335225e-01
16                                     5.7572713661957930e-02
17                                     4.4118010132835650e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 369
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4221854358577366e+00
1                                      1.3853422019228845e+00
2                                      9.7156088529306694e-01
3                                      1.3541255451658352e+00
4                                      9.6809894282864606e-01
5                                      1.2968411714892432e+00
6                                      1.0290803188359345e+00
7                                      1.4476117746832480e+00
8                                      9.6620217522263896e-01
9                                      1.3799687423738689e+00
10                                     9.6938297614161906e-01
11                                     9.6597198956524388e-01
12                                     9.7923068738032926e-01
13                                     9.7823898523946307e-01
14                                     2.6856672840626972e-01
15                                     4.4410658669884029e-01
16                                     8.9794134585032981e-01
17                                     8.9782093747488856e-01
18                                     2.9602253951500046e-01
19                                     6.0771418701171664e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1128830374875918e+00
1                                      6.2069927791435839e+00
2                                      5.9263331736155376e+00
3                                      6.2050696592230414e+00
4                                      6.1398771593831016e+00
5                                      6.1251940107421365e+00
6                                      8.5085206797807866e-01
7                                      8.4951964163353333e-01
8                                      8.5191504086253345e-01
9                                      8.4871972589692779e-01
10                                     8.5174118363072426e-01
11                                     5.7972511129082562e+00
12                                     7.4524050252860601e+00
13                                     7.0962332588490074e-01
14                                     7.0647833090079049e-01
15                                     8.0007043662509547e-01
16                                     1.0824317145752620e+00
17                                     2.8482642574222790e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1288303748759176e-01
1                                     -2.0699277914358394e-01
2                                      7.3666826384462425e-02
3                                     -2.0506965922304143e-01
4                                     -1.3987715938310163e-01
5                                     -1.2519401074213654e-01
6                                      1.4914793202192134e-01
7                                      1.5048035836646667e-01
8                                      1.4808495913746655e-01
9                                      1.5128027410307221e-01
10                                     1.4825881636927574e-01
11                                     2.0274888709174377e-01
12                                    -4.5240502528606008e-01
13                                     2.9037667411509926e-01
14                                     2.9352166909920951e-01
15                                     1.9992956337490453e-01
16                                    -8.2431714575261994e-02
17                                     5.1735742577720956e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8700950055525425e+00
1                                      3.9623757848114600e+00
2                                      3.7280443321494143e+00
3                                      3.9079830970644052e+00
4                                      3.9158579867693817e+00
5                                      3.8890021780002044e+00
6                                      9.6413597417559815e-01
7                                      9.6319862326973338e-01
8                                      9.6844800511209450e-01
9                                      9.7447109606611759e-01
10                                     9.6598505299425486e-01
11                                     3.7238776896824159e+00
12                                     3.1972010748374462e+00
13                                     9.2890273363766240e-01
14                                     9.2370837034552356e-01
15                                     9.6186339816206601e-01
16                                     1.0137113241649811e+00
17                                     1.4762063541089958e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8700950055524146e+00
1                                      3.9623757848114183e+00
2                                      3.7280443321492838e+00
3                                      3.9079830970643501e+00
4                                      3.9158579867695460e+00
5                                      3.8890021780001440e+00
6                                      9.6413597417562458e-01
7                                      9.6319862326969807e-01
8                                      9.6844800511209761e-01
9                                      9.7447109606611071e-01
10                                     9.6598505299427750e-01
11                                     3.7238776896823191e+00
12                                     3.1972010748375350e+00
13                                     9.2890273363768516e-01
14                                     9.2370837034553610e-01
15                                     9.6186339816207322e-01
16                                     1.0137113241649403e+00
17                                     1.4762063541092090e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 369
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670864501355477e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 369
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670864501355477e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852969795494786e+01
   &eCorr [&Type "Double"]      -3.8574584420262310e+00
   &eXC [&Type "Double"]      -9.2710428237521015e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 369
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5216809999999999e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1308932913599995e+02
$End
$SCF_Timings
   &GeometryIndex 369
   &TOTAL [&Type "Double"]       1.3011782000000000e+01
   &PREP [&Type "Double"]       2.0098400000000001e+00
   &FOCK [&Type "Double"]       1.0598974999999999e+01
   &DENS [&Type "Double"]       1.2529699999999977e-01
   &ETOT [&Type "Double"]       8.5271500000000167e-01
   &POP [&Type "Double"]       1.0908940000000023e+00
   &TRAFO [&Type "Double"]       4.4715000000000060e-02
   &DIIS [&Type "Double"]       5.3500000000000103e-02
   &SOSCF [&Type "Double"]       4.9780100000000127e-01
   &XC [&Type "Double"]       2.2219779999999973e+00
   &FOCKSTART [&Type "Double"]       3.3344000000000040e-02
   &SOLV [&Type "Double"]       1.1687210000000001e+00
   &SOLV_INIT [&Type "Double"]       9.9215000000000053e-02
   &INT_PREP [&Type "Double"]       2.0000000020559128e-06
   &INT_BF [&Type "Double"]       1.0514299999999732e-01
   &INT_DENS [&Type "Double"]       1.0007300000001695e-01
   &INT_DENSIO [&Type "Double"]       3.8913060849999993e+03
   &INT_FUNC [&Type "Double"]       9.6950000000006753e-03
   &INT_POT [&Type "Double"]       8.6071000000000897e-02
   &INT_POTIO [&Type "Double"]       5.3950000000009268e-03
   &INT_SUM [&Type "Double"]       1.4699999999976399e-03
   &SPLITRIJ [&Type "Double"]       6.6542799999999636e-01
   &COSX [&Type "Double"]       6.0836819999999978e+00
$End
$VdW_Correction
   &GeometryIndex 369
   &vdW [&Type "Double"]      -3.5754131940191017e-02
$End
$Single_Point_Data
   &GeometryIndex 369
   &FinalEnergy [&Type "Double"]      -1.9671222042674879e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 369
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.2973330107056451e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5659234157027623e-05
1                                      3.3837087727576818e-05
2                                      5.5404248535612243e-05
3                                     -1.7666038859958711e-05
4                                      8.1936017519008592e-05
5                                     -1.1850675231001484e-04
6                                      6.6064342398930551e-04
7                                     -1.6066996177641623e-05
8                                     -5.1605916829122517e-04
9                                     -6.2235055778970096e-05
10                                    -1.6567831315708853e-04
11                                     9.5072825652938895e-05
12                                     1.3576722768874857e-04
13                                     1.8740735069970387e-05
14                                     6.4059258017915021e-05
15                                     2.9908604439566689e-06
16                                     5.1140726830222963e-05
17                                    -4.3214026484573713e-05
18                                     6.1900895073702588e-06
19                                    -3.3069937672633567e-06
20                                     1.3187955261540355e-05
21                                     7.7926897582961704e-06
22                                    -1.1260855747287373e-05
23                                    -2.3722655569504634e-06
24                                    -7.8529793898259449e-06
25                                    -2.2660115441777018e-05
26                                    -1.1976038818553347e-05
27                                     6.3950063109694834e-06
28                                    -1.6874571562084555e-05
29                                    -2.9521259317094779e-05
30                                     1.7113109453320699e-05
31                                    -8.7484659070597771e-07
32                                    -6.3172659764238967e-06
33                                    -5.1180993351426980e-04
34                                     8.1340886197835529e-04
35                                     2.8916663003701144e-03
36                                    -1.2034954814450603e-04
37                                    -2.0600742324243158e-05
38                                    -6.8594494558544075e-05
39                                     1.0873474666534672e-04
40                                    -3.0026087914834755e-05
41                                     9.4782838598102812e-05
42                                     1.3950694305328541e-04
43                                     5.0358728590573529e-05
44                                     4.5581961087880012e-06
45                                     2.6884758746044038e-04
46                                    -3.3086553649479348e-04
47                                    -5.5023528914776025e-04
48                                     9.5719773219531254e-04
49                                    -9.7410877819518267e-04
50                                    -1.7937193207585693e-03
51                                    -1.5656069139171412e-03
52                                     5.4290128578115041e-04
53                                    -7.8215693614135280e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 370
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.628724813769    3.536545962596    3.133872057536
              C     -3.477062040539    4.964659474631    2.669169434101
              C     -1.182847389999    4.316486795506    3.800019996234
              C     -1.062507272871    2.205643055100    5.381550513470
              C     -3.215052689556    0.781709743268    5.840836144304
              C     -5.502541003240    1.444393133478    4.720438736043
              H     -7.402626513846    4.059508486513    2.261089649425
              H     -7.178025219962    0.328074937704    5.080043326579
              H     -3.572319137411    6.594320551749    1.434575638223
              H      0.711402244933    1.639026183124    6.232949331233
              H     -3.107747082380   -0.853079612129    7.064683172253
              C      1.040792632631    5.928242433026    3.306136720070
              N      2.824381226384    6.287915276064    5.266058689895
              H      2.508514317795    5.356352057196    6.902565468461
              H      3.444723221043    8.077204264667    5.512239560454
              H      0.647289587197    7.635577739347    2.255985869336
              H      2.011346665463    4.497295456779    0.498219755967
              Cu     4.372897229688    4.318946659393    2.174554574738
$End
$SCF_Energy
   &GeometryIndex 370
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670864628945576e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 370
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670864628945576e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852842015393335e+01
   &eCorr [&Type "Double"]      -3.8574302187168583e+00
   &eXC [&Type "Double"]      -9.2710272234110192e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 370
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5214367999999994e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1310758200700002e+02
$End
$SCF_Timings
   &GeometryIndex 370
   &TOTAL [&Type "Double"]       1.0905648999999999e+01
   &PREP [&Type "Double"]       1.6737230000000001e+00
   &FOCK [&Type "Double"]       8.4257800000000032e+00
   &DENS [&Type "Double"]       1.4159599999999983e-01
   &ETOT [&Type "Double"]       6.9119099999999944e-01
   &TRAFO [&Type "Double"]       4.1694999999998927e-02
   &DIIS [&Type "Double"]       5.3220000000000045e-02
   &SOSCF [&Type "Double"]       4.8484899999999875e-01
   &XC [&Type "Double"]       1.6840550000000003e+00
   &FOCKSTART [&Type "Double"]       2.4896999999997949e-02
   &SOLV [&Type "Double"]       6.5872299999999973e-01
   &SOLV_INIT [&Type "Double"]       9.4357000000000024e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.5213000000029950e-02
   &INT_DENS [&Type "Double"]       7.5929999999998277e-02
   &INT_DENSIO [&Type "Double"]       2.5443042529999993e+03
   &INT_FUNC [&Type "Double"]       6.9679999999898712e-03
   &INT_POT [&Type "Double"]       7.1447999999978418e-02
   &INT_POTIO [&Type "Double"]       4.3450000000166966e-03
   &INT_SUM [&Type "Double"]       9.2266000000000847e-02
   &SPLITRIJ [&Type "Double"]       5.1366800000000090e-01
   &COSX [&Type "Double"]       5.3392200000000001e+00
$End
$VdW_Correction
   &GeometryIndex 370
   &vdW [&Type "Double"]      -3.5747259266021764e-02
$End
$Single_Point_Data
   &GeometryIndex 370
   &FinalEnergy [&Type "Double"]      -1.9671222101538235e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 370
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.0839752679422969e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      4.0466319955543683e-06
1                                     -1.9791991042615805e-05
2                                     -3.5866178287635752e-06
3                                     -5.2675563183192321e-05
4                                      5.9413429714831232e-05
5                                     -2.0986245280377191e-05
6                                      3.9098622968067288e-04
7                                     -8.9861018951612129e-05
8                                     -1.5624939339500349e-04
9                                     -5.2656404885656081e-05
10                                    -6.4022533648987689e-05
11                                     7.2609299958746652e-05
12                                     5.1351612158621418e-05
13                                    -9.4746323097517969e-06
14                                     4.4390553870750425e-06
15                                     9.3582466071402541e-06
16                                     2.0559705768146254e-05
17                                    -8.6165934168144260e-06
18                                    -3.0790380783864884e-06
19                                    -5.9698768462364851e-06
20                                     1.2637240365500298e-05
21                                     3.6580845393604274e-06
22                                    -4.3209733123308100e-06
23                                     1.1945900197988033e-05
24                                    -5.5785262854657889e-06
25                                    -7.7255926698139264e-06
26                                     5.9096286790662851e-07
27                                     1.0137508138197889e-05
28                                     8.2236017087540221e-06
29                                    -1.9020774270113320e-05
30                                     8.4530643218414274e-06
31                                    -6.5455400465136654e-06
32                                    -6.9214513861899651e-06
33                                    -1.3865194781084570e-04
34                                     9.2344184141164836e-04
35                                     2.5285593817132241e-03
36                                    -3.3737757774697275e-04
37                                     5.7434011295179506e-06
38                                    -6.7728356986217577e-05
39                                     7.9710371834768306e-05
40                                    -9.8619342680706279e-06
41                                     4.7077838868659619e-06
42                                     7.5686663614384520e-05
43                                    -1.8296674358482849e-05
44                                    -3.8738288610528320e-05
45                                     2.3098839796673216e-04
46                                    -1.0796418869483395e-04
47                                    -2.0733104595957935e-04
48                                     1.1704365411076907e-03
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51                                    -1.4447945191313095e-03
52                                     4.9237904573386194e-04
53                                    -1.3495560121299646e-04
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$Geometry
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              H      0.647030478903    7.635779374342    2.254866180253
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$SCF_Energy
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                                                         0

0                                     -1.9670864870313765e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
   &GeometryIndex 371
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$Single_Point_Data
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$End
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                                                         0

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12                                    -3.6732500524663667e-05
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              H      0.645857147950    7.634176489502    2.252541024811
              H      2.030444797772    4.486187340839    0.500727986988
              Cu     4.390230161839    4.317672560605    2.185733558336
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$SCF_Energy
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                                                         0

0                                     -1.9670864959597834e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$Geometry
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$SCF_Energy
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                                                         0

0                                     -1.9670865129105514e+03
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$SCF_Nuc_Gradient
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                                                         0

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13                                     1.9674510070924844e-01
14                                     2.0297649669081341e-01
15                                     1.6968588974950582e-01
16                                     5.8903609555160052e-02
17                                     4.3804469905730414e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 376
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4213559127001099e+00
1                                      1.3859122167236144e+00
2                                      9.7145641885378176e-01
3                                      1.3553459028992763e+00
4                                      9.6794549166850297e-01
5                                      1.2960325850624066e+00
6                                      1.0343969444778176e+00
7                                      1.4481281009149019e+00
8                                      9.6605123741431154e-01
9                                      1.3792525667147972e+00
10                                     9.6945454793320529e-01
11                                     9.6594990482213083e-01
12                                     9.7234735468339351e-01
13                                     9.7668754239082634e-01
14                                     2.6787044409515592e-01
15                                     4.2901184904970113e-01
16                                     8.9823466362084625e-01
17                                     8.9816015446230735e-01
18                                     2.9906122731095275e-01
19                                     6.0136022703994119e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1124120495028613e+00
1                                      6.2088200489687448e+00
2                                      5.9358897063108333e+00
3                                      6.2029416061015832e+00
4                                      6.1393968180756211e+00
5                                      6.1250662798791744e+00
6                                      8.5077524586208075e-01
7                                      8.4943098927116223e-01
8                                      8.5181275057395223e-01
9                                      8.4805070051628406e-01
10                                     8.5171180891251730e-01
11                                     5.7817882035401693e+00
12                                     7.4576395008615384e+00
13                                     7.1014154969282250e-01
14                                     7.0711339781007543e-01
15                                     7.9918624162031437e-01
16                                     1.0812988868433708e+00
17                                     2.8486524215657326e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1241204950286132e-01
1                                     -2.0882004896874484e-01
2                                      6.4110293689166653e-02
3                                     -2.0294160610158318e-01
4                                     -1.3939681807562110e-01
5                                     -1.2506627987917440e-01
6                                      1.4922475413791925e-01
7                                      1.5056901072883777e-01
8                                      1.4818724942604777e-01
9                                      1.5194929948371594e-01
10                                     1.4828819108748270e-01
11                                     2.1821179645983069e-01
12                                    -4.5763950086153837e-01
13                                     2.8985845030717750e-01
14                                     2.9288660218992457e-01
15                                     2.0081375837968563e-01
16                                    -8.1298886843370832e-02
17                                     5.1347578434267405e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8694503461782812e+00
1                                      3.9637812353349693e+00
2                                      3.7469041935225711e+00
3                                      3.9039663475995514e+00
4                                      3.9154371392017442e+00
5                                      3.8891884367067568e+00
6                                      9.6412489821215175e-01
7                                      9.6319014171788608e-01
8                                      9.6858754624010013e-01
9                                      9.7434937315100134e-01
10                                     9.6599752894125235e-01
11                                     3.7021463543590922e+00
12                                     3.1941127157357609e+00
13                                     9.2921206267671153e-01
14                                     9.2417856654513586e-01
15                                     9.5958296847689639e-01
16                                     1.0130789330529451e+00
17                                     1.4616185322628326e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8694503461783851e+00
1                                      3.9637812353353103e+00
2                                      3.7469041935229264e+00
3                                      3.9039663475995505e+00
4                                      3.9154371392013783e+00
5                                      3.8891884367067071e+00
6                                      9.6412489821214942e-01
7                                      9.6319014171790784e-01
8                                      9.6858754624013221e-01
9                                      9.7434937315103687e-01
10                                     9.6599752894119051e-01
11                                     3.7021463543592130e+00
12                                     3.1941127157358427e+00
13                                     9.2921206267672662e-01
14                                     9.2417856654514474e-01
15                                     9.5958296847690361e-01
16                                     1.0130789330530099e+00
17                                     1.4616185322629960e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 376
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670865077541948e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 376
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670865077541948e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8851785143912196e+01
   &eCorr [&Type "Double"]      -3.8571828045279313e+00
   &eXC [&Type "Double"]      -9.2708967948440133e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 376
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5000268999999998e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.1335377781399995e+02
$End
$SCF_Timings
   &GeometryIndex 376
   &TOTAL [&Type "Double"]       9.5215239999999994e+00
   &PREP [&Type "Double"]       1.7522450000000001e+00
   &FOCK [&Type "Double"]       7.9640279999999990e+00
   &DENS [&Type "Double"]       8.5065000000001945e-02
   &ETOT [&Type "Double"]       5.5138000000002574e-02
   &POP [&Type "Double"]       1.8210409999999992e+00
   &TRAFO [&Type "Double"]       4.1230999999999796e-02
   &DIIS [&Type "Double"]       6.8253000000000341e-02
   &SOSCF [&Type "Double"]       2.5258500000000117e-01
   &XC [&Type "Double"]       1.5888709999999993e+00
   &FOCKSTART [&Type "Double"]       2.5187999999999322e-02
   &SOLV [&Type "Double"]       5.8140700000000090e-01
   &SOLV_INIT [&Type "Double"]       9.5990999999999937e-02
   &INT_BF [&Type "Double"]       6.6105000000000302e-02
   &INT_DENS [&Type "Double"]       6.6277999999994730e-02
   &INT_DENSIO [&Type "Double"]       1.9900468109999999e+03
   &INT_FUNC [&Type "Double"]       6.1299999999877564e-03
   &INT_POT [&Type "Double"]       6.1878000000016087e-02
   &INT_POTIO [&Type "Double"]       2.5130000000057606e-03
   &INT_SUM [&Type "Double"]       8.4075999999999596e-02
   &SPLITRIJ [&Type "Double"]       4.5033900000000027e-01
   &COSX [&Type "Double"]       5.2871449999999989e+00
$End
$VdW_Correction
   &GeometryIndex 376
   &vdW [&Type "Double"]      -3.5721817236983353e-02
$End
$Single_Point_Data
   &GeometryIndex 376
   &FinalEnergy [&Type "Double"]      -1.9671222295714317e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 376
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6380555989008139e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1157049831476161e+01
1                                      1.2369377262908057e+00
2                                     -5.8682991625359042e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8832518987508291e+01
1                                     -1.0976027604097371e-01
2                                      6.4024945331469167e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3245308439678709e+00
1                                      1.1271774502498320e+00
2                                      5.3419537061101252e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 377
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.633244595733    3.543735705235    3.144231527626
              C     -3.480842015750    4.969065128049    2.672879863111
              C     -1.182961131399    4.313436658559    3.791534002318
              C     -1.059191055957    2.197616157775    5.366530952283
              C     -3.211904906316    0.776375794069    5.831823623154
              C     -5.503470305612    1.446779089169    4.723872139602
              H     -7.410219305688    4.072459848262    2.281243848255
              H     -7.179227893986    0.332193769851    5.087576913624
              H     -3.579150239308    6.602616869137    1.443723523453
              H      0.718318509297    1.626248590075    6.207325412483
              H     -3.101820648839   -0.862588856793    7.049828495532
              C      1.041507907105    5.922324737546    3.294376440075
              N      2.822138491408    6.294382034702    5.260883596309
              H      2.488062128515    5.378791077620    6.903202828539
              H      3.427366475338    8.089805623522    5.502342357216
              H      0.647625467028    7.623121001109    2.233772932518
              H      2.023797556887    4.490232154798    0.535686902459
              Cu     4.405109524569    4.302227215327    2.204153279766
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 377
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1254170049361534e-01
1                                     -2.0936507930820270e-01
2                                      6.3872519862465893e-02
3                                     -2.0319050397898231e-01
4                                     -1.3943836421404487e-01
5                                     -1.2565730278998100e-01
6                                      1.4902448243994537e-01
7                                      1.5034383875238988e-01
8                                      1.4792552630854705e-01
9                                      1.5172119400864159e-01
10                                     1.4812598204433991e-01
11                                     2.1437660494772981e-01
12                                    -4.6011490114407660e-01
13                                     2.8960829929522203e-01
14                                     2.9252446123675102e-01
15                                     2.0092076574444306e-01
16                                    -7.6173481983464075e-02
17                                     5.1803765927154899e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 377
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2422595507206147e-01
1                                     -8.8545396162883705e-02
2                                     -1.5522625368591658e-01
3                                     -9.5858913910853438e-02
4                                     -1.2473254681590618e-01
5                                     -1.1843020820497330e-01
6                                      1.5410790289625198e-01
7                                      1.5354290417803762e-01
8                                      1.5837762499952990e-01
9                                      1.5884399060766419e-01
10                                     1.5385177226173274e-01
11                                    -1.8293962861801205e-01
12                                     3.6959242076922472e-02
13                                     1.9643442153737090e-01
14                                     2.0260173620568234e-01
15                                     1.6951033364814627e-01
16                                     6.5367162754077279e-02
17                                     4.4036181130491414e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 377
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4213698459956436e+00
1                                      1.3859792376238214e+00
2                                      9.7158809508630639e-01
3                                      1.3562210437804465e+00
4                                      9.6804332424674611e-01
5                                      1.2968405022139071e+00
6                                      1.0325593777701849e+00
7                                      1.4477144895958629e+00
8                                      9.6623647818644809e-01
9                                      1.3796804802411411e+00
10                                     9.6951889651932510e-01
11                                     9.6605428296616125e-01
12                                     9.6921460149426641e-01
13                                     9.7730735093859800e-01
14                                     2.7839637252528210e-01
15                                     4.2886210589996260e-01
16                                     8.9852493342784878e-01
17                                     8.9848333673111114e-01
18                                     2.9848782547597635e-01
19                                     5.9274737628868035e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1125417004936100e+00
1                                      6.2093650793081983e+00
2                                      5.9361274801375350e+00
3                                      6.2031905039789841e+00
4                                      6.1394383642140431e+00
5                                      6.1256573027899819e+00
6                                      8.5097551756005441e-01
7                                      8.4965616124761068e-01
8                                      8.5207447369145273e-01
9                                      8.4827880599135863e-01
10                                     8.5187401795566020e-01
11                                     5.7856233950522702e+00
12                                     7.4601149011440739e+00
13                                     7.1039170070477764e-01
14                                     7.0747553876324887e-01
15                                     7.9907923425555683e-01
16                                     1.0761734819834641e+00
17                                     2.8481962340728440e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1254170049361001e-01
1                                     -2.0936507930819825e-01
2                                      6.3872519862465005e-02
3                                     -2.0319050397898408e-01
4                                     -1.3943836421404310e-01
5                                     -1.2565730278998188e-01
6                                      1.4902448243994559e-01
7                                      1.5034383875238932e-01
8                                      1.4792552630854727e-01
9                                      1.5172119400864137e-01
10                                     1.4812598204433980e-01
11                                     2.1437660494772981e-01
12                                    -4.6011490114407394e-01
13                                     2.8960829929522236e-01
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15                                     2.0092076574444317e-01
16                                    -7.6173481983464075e-02
17                                     5.1803765927155965e-01
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                                                         0

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3                                      3.9038011573310722e+00
4                                      3.9154253177801790e+00
5                                      3.8891203410028563e+00
6                                      9.6415694970328003e-01
7                                      9.6324007133761147e-01
8                                      9.6866049509520569e-01
9                                      9.7448400199573015e-01
10                                     9.6601519437643490e-01
11                                     3.7076251999355243e+00
12                                     3.1899333998760753e+00
13                                     9.2935148659179401e-01
14                                     9.2432297644767925e-01
15                                     9.5947220907181852e-01
16                                     1.0136485426673358e+00
17                                     1.4504045302381670e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8695716847738781e+00
1                                      3.9643445930022230e+00
2                                      3.7455321252706257e+00
3                                      3.9038011573311442e+00
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6                                      9.6415694970335120e-01
7                                      9.6324007133759637e-01
8                                      9.6866049509520358e-01
9                                      9.7448400199573626e-01
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15                                     9.5947220907180286e-01
16                                     1.0136485426673603e+00
17                                     1.4504045302379538e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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15                                     0.0000000000000000e+00
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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   &State [&Type "Integer"] -1
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$End
$SCF_Energy
   &GeometryIndex 377
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670866556758065e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &eExchange [&Type "Double"]      -8.8853801379092744e+01
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$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &NPoints [&Type "Integer"] 1645
   &SurfaceArea [&Type "Double"]       6.1311745360500004e+02
$End
$SCF_Timings
   &GeometryIndex 377
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   &INT_FUNC [&Type "Double"]       1.1986999999982206e-02
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$VdW_Correction
   &GeometryIndex 377
   &vdW [&Type "Double"]      -3.5737616550461079e-02
$End
$Single_Point_Data
   &GeometryIndex 377
   &FinalEnergy [&Type "Double"]      -1.9671223932923569e+03  "Final single point energy"
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$End
$SCF_Nuc_Gradient
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                                                         0

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4                                      8.9113845718403659e-05
5                                     -1.1681092438507246e-04
6                                      6.8058387314405013e-04
7                                     -3.0750890454735814e-05
8                                     -5.2264938445591798e-04
9                                     -6.4663080082467364e-05
10                                    -1.7411331534276887e-04
11                                     9.6365478901904681e-05
12                                     1.4101269060147616e-04
13                                     1.4594439611806420e-05
14                                     6.2431787287467124e-05
15                                     4.3046245204052301e-06
16                                     5.0722271741701522e-05
17                                    -4.5907331662319224e-05
18                                     5.1998288312320564e-06
19                                    -2.3336022117780231e-06
20                                     1.6390802277743992e-05
21                                     1.0080770023266922e-05
22                                    -1.5350550596881016e-05
23                                    -4.3517016862681983e-06
24                                    -1.2079660389335763e-05
25                                    -2.1270258566306622e-05
26                                    -7.4631478522706077e-06
27                                     1.0397646053740374e-05
28                                    -1.5569141539443034e-05
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32                                    -1.3052943529064635e-05
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34                                     1.8661610985970844e-03
35                                     4.8545540973941540e-03
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37                                    -1.6356208627234606e-05
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43                                     5.1719448657895487e-05
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51                                    -1.5797854167887580e-03
52                                     5.3842543645299845e-04
53                                    -1.0302984385496727e-04
   &Method [&Type "String"] "SCF"
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$Geometry
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              H     -3.100759662606   -0.862928777833    7.048567320594
              C      1.043201529735    5.921126042236    3.289883311449
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              H      3.422638102264    8.089916658683    5.502286624064
              H      0.648598386841    7.625345880421    2.234756727132
              H      2.031779273653    4.484308429293    0.535900854154
              Cu     4.412244202234    4.302430484323    2.206978476328
$End
$SCF_Energy
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                                                         0

0                                     -1.9670866691468730e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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$Solvation_Details
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
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$Geometry
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$SCF_Energy
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$DFT_Energy
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$End
$VdW_Correction
   &GeometryIndex 382
   &vdW [&Type "Double"]      -3.5699058981040137e-02
$End
$Single_Point_Data
   &GeometryIndex 382
   &FinalEnergy [&Type "Double"]      -1.9671224368957198e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
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              C     -5.639687920749    3.551483990278    3.156888284846
              C     -3.487054529905    4.975013446859    2.679616086572
              C     -1.185038340012    4.311790265788    3.784571164079
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              H     -3.096546237062   -0.871482167078    7.035890663316
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              N      2.817407186458    6.299370596314    5.255321445523
              H      2.462031175440    5.396113477673    6.900220308546
              H      3.400682594397    8.102249602182    5.496128461024
              H      0.643800860951    7.615992885419    2.219979892134
              H      2.063760062073    4.467083454010    0.545709258308
              Cu     4.449782712883    4.293477801548    2.234202452888
$End
$SCF_Energy
   &GeometryIndex 383
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670867239991287e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670867239991287e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852462121734874e+01
   &eCorr [&Type "Double"]      -3.8571035148664361e+00
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$Solvation_Details
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4795606000000004e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1351755281900000e+02
$End
$SCF_Timings
   &GeometryIndex 383
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   &PREP [&Type "Double"]       1.9680370000000000e+00
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   &DENS [&Type "Double"]       8.5463999999998208e-02
   &ETOT [&Type "Double"]       4.9069999999999503e-02
   &TRAFO [&Type "Double"]       4.4724999999999682e-02
   &DIIS [&Type "Double"]       5.9289999999999843e-02
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   &INT_POTIO [&Type "Double"]       3.4909999999994668e-03
   &INT_SUM [&Type "Double"]       9.1107999999998412e-02
   &SPLITRIJ [&Type "Double"]       4.4952199999999953e-01
   &COSX [&Type "Double"]       4.9887040000000002e+00
$End
$VdW_Correction
   &GeometryIndex 383
   &vdW [&Type "Double"]      -3.5698712915010519e-02
$End
$Single_Point_Data
   &GeometryIndex 383
   &FinalEnergy [&Type "Double"]      -1.9671224227120438e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 383
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   &gradNorm [&Type "Double"]       8.7817149372042859e-03
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10                                    -3.3512421656087081e-06
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12                                     9.0137231914841722e-06
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14                                     8.9945759967201982e-06
15                                     6.9111819729144003e-06
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18                                    -1.1471714518242627e-06
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$Geometry
   &GeometryIndex 384
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              H      2.059221253733    4.468216177294    0.546003264317
              Cu     4.447867929943    4.292098577406    2.231949100277
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 384
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                                                         0

0                                                        6
1                                                        6
2                                                        6
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4                                                        6
5                                                        6
6                                                        1
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1205481296024100e-01
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2                                      5.4683302095237529e-02
3                                     -2.0077149124521387e-01
4                                     -1.3905075615006623e-01
5                                     -1.2560961889351319e-01
6                                      1.4912191161153743e-01
7                                      1.5042992625055174e-01
8                                      1.4801877926059370e-01
9                                      1.5216872242719237e-01
10                                     1.4816980938613722e-01
11                                     2.2930944936023501e-01
12                                    -4.6528858231109727e-01
13                                     2.8901076404105963e-01
14                                     2.9186888095349284e-01
15                                     2.0189598152694832e-01
16                                    -7.5014251291306566e-02
17                                     5.1421444292930119e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 384
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                                                         0

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1                                                        6
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13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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11                                    -1.7866952770860234e-01
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16                                     6.6782057631778913e-02
17                                     4.3726844027396794e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4207930812659657e+00
1                                      1.3863999384354679e+00
2                                      9.7142985825864892e-01
3                                      1.3572366744199771e+00
4                                      9.6791271803886192e-01
5                                      1.2962391275278662e+00
6                                      1.0376908733086208e+00
7                                      1.4481532565074351e+00
8                                      9.6603737834774650e-01
9                                      1.3791327128718056e+00
10                                     9.6953459647789131e-01
11                                     9.6604086054703997e-01
12                                     9.6171392518836218e-01
13                                     9.7569470246671708e-01
14                                     2.7819754357904847e-01
15                                     4.1280415222670097e-01
16                                     8.9886105499202018e-01
17                                     8.9880929434791634e-01
18                                     3.0189349490101258e-01
19                                     5.8568946933429200e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1120548129602383e+00
1                                      6.2111024569911635e+00
2                                      5.9453166979047607e+00
3                                      6.2007714912452085e+00
4                                      6.1390507561500653e+00
5                                      6.1256096188935123e+00
6                                      8.5087808838846224e-01
7                                      8.4957007374944771e-01
8                                      8.5198122073940641e-01
9                                      8.4783127757280818e-01
10                                     8.5183019061386289e-01
11                                     5.7706905506397677e+00
12                                     7.4652885823110999e+00
13                                     7.1098923595894048e-01
14                                     7.0813111904650694e-01
15                                     7.9810401847305124e-01
16                                     1.0750142512913070e+00
17                                     2.8485785557070688e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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1                                     -2.1110245699116348e-01
2                                      5.4683302095239306e-02
3                                     -2.0077149124520854e-01
4                                     -1.3905075615006535e-01
5                                     -1.2560961889351230e-01
6                                      1.4912191161153776e-01
7                                      1.5042992625055229e-01
8                                      1.4801877926059359e-01
9                                      1.5216872242719182e-01
10                                     1.4816980938613711e-01
11                                     2.2930944936023234e-01
12                                    -4.6528858231109993e-01
13                                     2.8901076404105952e-01
14                                     2.9186888095349306e-01
15                                     2.0189598152694876e-01
16                                    -7.5014251291307010e-02
17                                     5.1421444292931184e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8690232257010422e+00
1                                      3.9657421157759902e+00
2                                      3.7646699615709949e+00
3                                      3.8998456506561956e+00
4                                      3.9151743379751576e+00
5                                      3.8893786226343181e+00
6                                      9.6414006119031970e-01
7                                      9.6324055420855048e-01
8                                      9.6878324874155552e-01
9                                      9.7445527462575976e-01
10                                     9.6601798933028393e-01
11                                     3.6843856967114892e+00
12                                     3.1863064686860501e+00
13                                     9.2969782996024453e-01
14                                     9.2478746551020541e-01
15                                     9.5686025506926087e-01
16                                     1.0128784986999670e+00
17                                     1.4345254255028692e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8690232257011523e+00
1                                      3.9657421157760311e+00
2                                      3.7646699615708901e+00
3                                      3.8998456506561681e+00
4                                      3.9151743379754205e+00
5                                      3.8893786226345259e+00
6                                      9.6414006119032436e-01
7                                      9.6324055420858512e-01
8                                      9.6878324874158928e-01
9                                      9.7445527462571635e-01
10                                     9.6601798933033134e-01
11                                     3.6843856967114830e+00
12                                     3.1863064686861389e+00
13                                     9.2969782996025274e-01
14                                     9.2478746551021140e-01
15                                     9.5686025506927275e-01
16                                     1.0128784986999886e+00
17                                     1.4345254255028195e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 384
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670867191576895e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 384
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670867191576895e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852607709391819e+01
   &eCorr [&Type "Double"]      -3.8571090969692738e+00
   &eXC [&Type "Double"]      -9.2709716806361087e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 384
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4793000000000002e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1348518370099998e+02
$End
$SCF_Timings
   &GeometryIndex 384
   &TOTAL [&Type "Double"]       1.4190749000000000e+01
   &PREP [&Type "Double"]       3.1690580000000002e+00
   &FOCK [&Type "Double"]       1.2376385000000003e+01
   &DENS [&Type "Double"]       8.9561999999999031e-02
   &ETOT [&Type "Double"]       3.4396800000000116e-01
   &POP [&Type "Double"]       1.4819680000000020e+00
   &TRAFO [&Type "Double"]       4.4679999999999609e-02
   &DIIS [&Type "Double"]       6.2005000000000088e-02
   &SOSCF [&Type "Double"]       2.9400299999999913e-01
   &XC [&Type "Double"]       3.5570219999999990e+00
   &FOCKSTART [&Type "Double"]       2.8814000000002338e-02
   &SOLV [&Type "Double"]       1.0908279999999992e+00
   &SOLV_INIT [&Type "Double"]       1.1295100000000025e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.9982000000012441e-02
   &INT_DENS [&Type "Double"]       8.7146999999988317e-02
   &INT_DENSIO [&Type "Double"]       3.3228897309999993e+03
   &INT_FUNC [&Type "Double"]       7.8840000000042210e-03
   &INT_POT [&Type "Double"]       9.2587999999997450e-02
   &INT_POTIO [&Type "Double"]       3.6060000000084358e-03
   &INT_SUM [&Type "Double"]       5.2900000000022374e-04
   &SPLITRIJ [&Type "Double"]       4.4964200000000032e-01
   &COSX [&Type "Double"]       6.1081740000000000e+00
$End
$VdW_Correction
   &GeometryIndex 384
   &vdW [&Type "Double"]      -3.5701177210125473e-02
$End
$Single_Point_Data
   &GeometryIndex 384
   &FinalEnergy [&Type "Double"]      -1.9671224203348995e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 384
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6267029218253941e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1303535540089477e+01
1                                      1.1820180972509928e+00
2                                     -5.8251739805117984e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8980205022691397e+01
1                                     -6.1093887281833403e-02
2                                      6.3203834937058083e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3233305173980803e+00
1                                      1.1209242099691594e+00
2                                      4.9520951319400996e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 385
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.638329240910    3.549811550096    3.153920924463
              C     -3.485732986212    4.973413923200    2.676849302639
              C     -1.184080320989    4.311481329124    3.783556252951
              C     -1.056869792719    2.191701750208    5.352988030688
              C     -3.209562610657    0.772438311902    5.824238081227
              C     -5.504919565527    1.448822107673    4.727671502717
              H     -7.418203453044    4.083257369186    2.299816086790
              H     -7.180681678435    0.335631011324    5.095635422042
              H     -3.587241829878    6.610418755677    1.452559014992
              H      0.723939874446    1.616491536567    6.184244919822
              H     -3.096589660567   -0.869820495651    7.037565326349
              C      1.043203766684    5.915880914794    3.279556588755
              N      2.821115654764    6.297069537863    5.253451044465
              H      2.467174561489    5.394762389950    6.899188337731
              H      3.407088500457    8.099107748123    5.494231910475
              H      0.647227733283    7.615466473776    2.217453357385
              H      2.039984612149    4.482779418460    0.571453363056
              Cu     4.444370397226    4.290108965741    2.230609171776
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 385
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1216666900469363e-01
1                                     -2.1170174434904698e-01
2                                      5.4373836869589631e-02
3                                     -2.0096521308949811e-01
4                                     -1.3920689079088877e-01
5                                     -1.2614924327649035e-01
6                                      1.4893066445084546e-01
7                                      1.5019936305134896e-01
8                                      1.4773292630282020e-01
9                                      1.5193921843204483e-01
10                                     1.4799442502992877e-01
11                                     2.2560813430185611e-01
12                                    -4.6776977686937204e-01
13                                     2.8875958585038974e-01
14                                     2.9150479380268401e-01
15                                     2.0192838042090799e-01
16                                    -6.9704305651640652e-02
17                                     5.1869251451960707e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 385
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2441049408937133e-01
1                                     -8.9113122817295221e-02
2                                     -1.5594722809604900e-01
3                                     -9.6273961108315653e-02
4                                     -1.2490948694405368e-01
5                                     -1.1880849776804858e-01
6                                      1.5404524491276539e-01
7                                      1.5348193373106445e-01
8                                      1.5824212416648564e-01
9                                      1.5893150344317875e-01
10                                     1.5379472811667394e-01
11                                    -1.8186860452286169e-01
12                                     3.3082884479795460e-02
13                                     1.9595762892371626e-01
14                                     2.0198238375890198e-01
15                                     1.6891233351058854e-01
16                                     7.3282563334184925e-02
17                                     4.3961806696898975e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 385
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4207620871908113e+00
1                                      1.3865140495258728e+00
2                                      9.7153167520847195e-01
3                                      1.3580943129717793e+00
4                                      9.6804692646495594e-01
5                                      1.2971112761926413e+00
6                                      1.0360187869514104e+00
7                                      1.4476926307547113e+00
8                                      9.6620762919540404e-01
9                                      1.3795270183277897e+00
10                                     9.6963345529034339e-01
11                                     9.6615167467252105e-01
12                                     9.5853595746891329e-01
13                                     9.7631494413136033e-01
14                                     2.8901182723978758e-01
15                                     4.1247236626767936e-01
16                                     8.9915149085705426e-01
17                                     8.9914159910507052e-01
18                                     3.0147157769517174e-01
19                                     5.7683459863428377e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1121666690046919e+00
1                                      6.2117017443490505e+00
2                                      5.9456261631304139e+00
3                                      6.2009652130894946e+00
4                                      6.1392068907908914e+00
5                                      6.1261492432764921e+00
6                                      8.5106933554915487e-01
7                                      8.4980063694865171e-01
8                                      8.5226707369718013e-01
9                                      8.4806078156795495e-01
10                                     8.5200557497007146e-01
11                                     5.7743918656981483e+00
12                                     7.4677697768693712e+00
13                                     7.1124041414961059e-01
14                                     7.0849520619731587e-01
15                                     7.9807161957909201e-01
16                                     1.0697043056516404e+00
17                                     2.8481307485480396e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1216666900469185e-01
1                                     -2.1170174434905054e-01
2                                      5.4373836869586079e-02
3                                     -2.0096521308949455e-01
4                                     -1.3920689079089144e-01
5                                     -1.2614924327649213e-01
6                                      1.4893066445084513e-01
7                                      1.5019936305134829e-01
8                                      1.4773292630281987e-01
9                                      1.5193921843204505e-01
10                                     1.4799442502992854e-01
11                                     2.2560813430185167e-01
12                                    -4.6776977686937116e-01
13                                     2.8875958585038941e-01
14                                     2.9150479380268413e-01
15                                     2.0192838042090799e-01
16                                    -6.9704305651640430e-02
17                                     5.1869251451960352e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8691265962041914e+00
1                                      3.9662258278478024e+00
2                                      3.7634340395739381e+00
3                                      3.8996436739627249e+00
4                                      3.9151487608816549e+00
5                                      3.8893305762388461e+00
6                                      9.6416589398875185e-01
7                                      9.6328902024561935e-01
8                                      9.6888157672675779e-01
9                                      9.7459599753493653e-01
10                                     9.6604492347056403e-01
11                                     3.6899767558949854e+00
12                                     3.1821625772186959e+00
13                                     9.2983577798515160e-01
14                                     9.2492977800096243e-01
15                                     9.5677014812387973e-01
16                                     1.0133771258896278e+00
17                                     1.4230031415769062e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8691265962040529e+00
1                                      3.9662258278478388e+00
2                                      3.7634340395739461e+00
3                                      3.8996436739626903e+00
4                                      3.9151487608815492e+00
5                                      3.8893305762386863e+00
6                                      9.6416589398870634e-01
7                                      9.6328902024561125e-01
8                                      9.6888157672677444e-01
9                                      9.7459599753491544e-01
10                                     9.6604492347052240e-01
11                                     3.6899767558948469e+00
12                                     3.1821625772186213e+00
13                                     9.2983577798515227e-01
14                                     9.2492977800095266e-01
15                                     9.5677014812380468e-01
16                                     1.0133771258896389e+00
17                                     1.4230031415769631e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 385
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670869599557459e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 385
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670869599557459e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8854703130719642e+01
   &eCorr [&Type "Double"]      -3.8573236663412169e+00
   &eXC [&Type "Double"]      -9.2712026797060858e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 385
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4828005000000007e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1329269040400004e+02
$End
$SCF_Timings
   &GeometryIndex 385
   &TOTAL [&Type "Double"]       1.4873183000000001e+01
   &PREP [&Type "Double"]       1.7725500000000001e+00
   &FOCK [&Type "Double"]       1.2475887000000002e+01
   &DENS [&Type "Double"]       1.5259700000000009e-01
   &ETOT [&Type "Double"]       1.5568199999999743e-01
   &POP [&Type "Double"]       1.1440619999999981e+00
   &TRAFO [&Type "Double"]       4.0784999999999627e-02
   &DIIS [&Type "Double"]       5.8562999999999921e-02
   &SOSCF [&Type "Double"]       9.4396500000000039e-01
   &XC [&Type "Double"]       2.6571720000000001e+00
   &FOCKSTART [&Type "Double"]       3.4860000000002778e-02
   &SOLV [&Type "Double"]       1.0680500000000031e+00
   &SOLV_INIT [&Type "Double"]       1.1109100000000005e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
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              H     -3.091774009742   -0.878074278368    7.024436688965
              C      1.043854406336    5.909804329844    3.266062114555
              N      2.817231717800    6.301016329805    5.247372946221
              H      2.441833834228    5.410470673936    6.895016007524
              H      3.379886820689    8.110609692225    5.488254489780
              H      0.642597931944    7.608858489701    2.204567386479
              H      2.080555653019    4.460823448309    0.581498954680
              Cu     4.491260564716    4.283402443829    2.260950781086
$End
$SCF_Energy
   &GeometryIndex 391
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670870337882404e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 391
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670870337882404e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8853321526048617e+01
   &eCorr [&Type "Double"]      -3.8570195204199069e+00
   &eXC [&Type "Double"]      -9.2710341046468528e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 391
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4583074000000003e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1376426339099999e+02
$End
$SCF_Timings
   &GeometryIndex 391
   &TOTAL [&Type "Double"]       1.1617813000000000e+01
   &PREP [&Type "Double"]       2.2108090000000002e+00
   &FOCK [&Type "Double"]       9.3289599999999986e+00
   &DENS [&Type "Double"]       1.0079200000000021e-01
   &ETOT [&Type "Double"]       6.7405999999998301e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.9502999999999631e-02
   &DIIS [&Type "Double"]       6.4626999999999768e-02
   &SOSCF [&Type "Double"]       3.1768500000000000e-01
   &XC [&Type "Double"]       2.3309420000000012e+00
   &FOCKSTART [&Type "Double"]       1.6983099999999940e-01
   &SOLV [&Type "Double"]       7.3421799999999982e-01
   &SOLV_INIT [&Type "Double"]       1.0105099999999978e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.0034300000000629e-01
   &INT_DENS [&Type "Double"]       9.5793999999972623e-02
   &INT_DENSIO [&Type "Double"]       2.3141033009999996e+03
   &INT_FUNC [&Type "Double"]       8.6049999999882054e-03
   &INT_POT [&Type "Double"]       9.1195999999992061e-02
   &INT_POTIO [&Type "Double"]       3.6250000000124238e-03
   &INT_SUM [&Type "Double"]       2.4039999999989625e-03
   &SPLITRIJ [&Type "Double"]       7.7519299999999758e-01
   &COSX [&Type "Double"]       6.0690219999999977e+00
$End
$VdW_Correction
   &GeometryIndex 391
   &vdW [&Type "Double"]      -3.5674485770943037e-02
$End
$Single_Point_Data
   &GeometryIndex 391
   &FinalEnergy [&Type "Double"]      -1.9671227082740113e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 391
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.2482221716886524e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6388385663382949e-05
1                                     -2.3572095415511156e-05
2                                      2.3370660187845528e-05
3                                      3.2284209994530490e-05
4                                      4.6309131177887949e-05
5                                      3.0063111307397910e-05
6                                     -1.3766164924644477e-04
7                                      1.3516294585315549e-04
8                                     -9.9805134715649007e-05
9                                      5.4234839193805819e-05
10                                    -5.7267540669433872e-07
11                                    -1.4053581088776634e-05
12                                     6.0993313595731052e-06
13                                    -1.9374910046284866e-05
14                                     7.4640227731122212e-06
15                                     7.2294287568864211e-06
16                                     1.9468426518421138e-06
17                                    -4.6193353476578773e-06
18                                    -2.4103032966786781e-07
19                                    -6.8203487956309199e-06
20                                     1.2408700916550570e-05
21                                     9.6894624409247002e-06
22                                    -1.2831471202824683e-05
23                                     1.3685912534632400e-06
24                                    -1.8675825876090369e-05
25                                    -1.3753891991636941e-06
26                                     6.8824149710824457e-06
27                                     1.8612164243621298e-06
28                                    -2.0073023180124929e-05
29                                    -6.9229431120238329e-06
30                                     2.7764617304940740e-05
31                                    -1.3467529143683377e-05
32                                    -1.1082880592836917e-05
33                                    -2.7349278343284308e-03
34                                     3.8255319019082760e-03
35                                     7.3146451560390062e-03
36                                     3.2648266843915874e-04
37                                     2.0203746091572797e-05
38                                     1.9542742767882505e-04
39                                    -5.1184629056405669e-05
40                                    -2.8605305603209501e-05
41                                    -1.8988268295307251e-05
42                                    -4.9232428753260887e-05
43                                     2.7979511758520459e-05
44                                    -2.9920111193471272e-05
45                                    -2.1548912903077453e-04
46                                    -4.3522322763341981e-05
47                                    -1.7746596650912260e-05
48                                     2.9031444159791425e-03
49                                    -3.9923699823275743e-03
50                                    -7.4514081406831236e-03
51                                    -1.4498939048759223e-04
52                                     1.0545085307742798e-04
53                                     6.2916842646755858e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 392
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.644548792964    3.556267412902    3.165013998194
              C     -3.492129170081    4.978863066464    2.682923365363
              C     -1.186670417708    4.310906316671    3.777637765417
              C     -1.055582716164    2.186586444182    5.340646007914
              C     -3.207965322900    0.768683740891    5.817344394174
              C     -5.507144353588    1.450834819904    4.732279997319
              H     -7.427331986797    4.094190234949    2.319796538892
              H     -7.182687307555    0.338585629831    5.104120469109
              H     -3.597100281527    6.619686805701    1.464047650903
              H      0.728511122996    1.607670235116    6.162328485382
              H     -3.091865891403   -0.877139938784    7.025560224724
              C      1.042950709521    5.911603777261    3.267594934598
              N      2.818253445157    6.299536042590    5.246646671620
              H      2.443855361023    5.408595654024    6.894320741837
              H      3.382862233030    8.108413878903    5.488610632133
              H      0.643852211154    7.611170258240    2.206242361031
              H      2.075503614329    4.462212133052    0.581654939021
              Cu     4.489131505038    4.282156086117    2.258219460690
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 392
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1177086842872530e-01
1                                     -2.1343046700235657e-01
2                                      4.5543198956161213e-02
3                                     -1.9838965305425571e-01
4                                     -1.3881655865993903e-01
5                                     -1.2601983480179335e-01
6                                      1.4900856006449703e-01
7                                      1.5029253829140354e-01
8                                      1.4784538133419134e-01
9                                      1.5232198432599520e-01
10                                     1.4802808890566821e-01
11                                     2.3980307449644478e-01
12                                    -4.7297448832609845e-01
13                                     2.8811218476206735e-01
14                                     2.9081824015653424e-01
15                                     2.0292037744489422e-01
16                                    -6.8465821778480151e-02
17                                     5.1517406331329596e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 392
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2433152862376318e-01
1                                     -8.9107063045857693e-02
2                                     -1.5647443271668937e-01
3                                     -9.6206326264864472e-02
4                                     -1.2481668555638326e-01
5                                     -1.1854239223765450e-01
6                                      1.5406760362929595e-01
7                                      1.5353065052409010e-01
8                                      1.5822479346794616e-01
9                                      1.5906875319004321e-01
10                                     1.5381489807009874e-01
11                                    -1.7747245975886639e-01
12                                     3.0944164250954920e-02
13                                     1.9576517872701005e-01
14                                     2.0173197277127264e-01
15                                     1.6847601740362506e-01
16                                     7.4797282553428546e-02
17                                     4.3652957361585010e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 392
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4202276806813114e+00
1                                      1.3868001168871595e+00
2                                      9.7144376621940287e-01
3                                      1.3590718213361195e+00
4                                      9.6790860569213188e-01
5                                      1.2964548948238708e+00
6                                      1.0409712169780652e+00
7                                      1.4480247036765233e+00
8                                      9.6598728366072872e-01
9                                      1.3789756693363981e+00
10                                     9.6968800986810999e-01
11                                     9.6613630558225894e-01
12                                     9.5037886336926569e-01
13                                     9.7459913735352199e-01
14                                     2.8985623782627623e-01
15                                     3.9585202863254099e-01
16                                     8.9950926254262409e-01
17                                     8.9946807241135385e-01
18                                     3.0534934351630411e-01
19                                     5.6872795590716263e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1117708684287244e+00
1                                      6.2134304670023530e+00
2                                      5.9544568010438317e+00
3                                      6.1983896530542548e+00
4                                      6.1388165586599417e+00
5                                      6.1260198348017942e+00
6                                      8.5099143993550308e-01
7                                      8.4970746170859623e-01
8                                      8.5215461866580844e-01
9                                      8.4767801567400514e-01
10                                     8.5197191109433235e-01
11                                     5.7601969255035570e+00
12                                     7.4729744883260976e+00
13                                     7.1188781523793265e-01
14                                     7.0918175984346588e-01
15                                     7.9707962255510578e-01
16                                     1.0684658217784799e+00
17                                     2.8484825936686715e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1177086842872441e-01
1                                     -2.1343046700235302e-01
2                                      4.5543198956168318e-02
3                                     -1.9838965305425482e-01
4                                     -1.3881655865994169e-01
5                                     -1.2601983480179424e-01
6                                      1.4900856006449692e-01
7                                      1.5029253829140377e-01
8                                      1.4784538133419156e-01
9                                      1.5232198432599486e-01
10                                     1.4802808890566765e-01
11                                     2.3980307449644300e-01
12                                    -4.7297448832609756e-01
13                                     2.8811218476206735e-01
14                                     2.9081824015653412e-01
15                                     2.0292037744489422e-01
16                                    -6.8465821778479929e-02
17                                     5.1517406331328530e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8686079584004220e+00
1                                      3.9675496704618425e+00
2                                      3.7824638160866764e+00
3                                      3.8953603489436164e+00
4                                      3.9148498161207845e+00
5                                      3.8894280742503557e+00
6                                      9.6415375329301700e-01
7                                      9.6327880616976791e-01
8                                      9.6897753508034223e-01
9                                      9.7456872283962004e-01
10                                     9.6604203084433049e-01
11                                     3.6662367549635135e+00
12                                     3.1780544629623950e+00
13                                     9.3020125696329048e-01
14                                     9.2540365769647193e-01
15                                     9.5401713990803572e-01
16                                     1.0124476790622687e+00
17                                     1.4057787066394027e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8686079584004167e+00
1                                      3.9675496704618460e+00
2                                      3.7824638160867972e+00
3                                      3.8953603489436563e+00
4                                      3.9148498161209773e+00
5                                      3.8894280742504419e+00
6                                      9.6415375329303998e-01
7                                      9.6327880616977801e-01
8                                      9.6897753508038487e-01
9                                      9.7456872283958473e-01
10                                     9.6604203084433260e-01
11                                     3.6662367549637382e+00
12                                     3.1780544629626384e+00
13                                     9.3020125696332157e-01
14                                     9.2540365769648214e-01
15                                     9.5401713990808124e-01
16                                     1.0124476790622907e+00
17                                     1.4057787066393601e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 392
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670870370951461e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 392
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670870370951461e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8853470652101578e+01
   &eCorr [&Type "Double"]      -3.8570259716536217e+00
   &eXC [&Type "Double"]      -9.2710496623755205e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 392
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4580620000000004e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.1372714858799998e+02
$End
$SCF_Timings
   &GeometryIndex 392
   &TOTAL [&Type "Double"]       1.2362525999999999e+01
   &PREP [&Type "Double"]       1.9780680000000002e+00
   &FOCK [&Type "Double"]       1.0636551999999998e+01
   &DENS [&Type "Double"]       1.1676900000000145e-01
   &ETOT [&Type "Double"]       7.2157000000004246e-02
   &POP [&Type "Double"]       1.5424150000000001e+00
   &TRAFO [&Type "Double"]       6.0610000000000497e-02
   &DIIS [&Type "Double"]       5.8621000000000034e-02
   &SOSCF [&Type "Double"]       3.6530899999999722e-01
   &XC [&Type "Double"]       2.4273750000000009e+00
   &FOCKSTART [&Type "Double"]       3.4747999999997337e-02
   &SOLV [&Type "Double"]       7.7258400000000238e-01
   &SOLV_INIT [&Type "Double"]       1.1507699999999987e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.5300999999997416e-02
   &INT_DENS [&Type "Double"]       9.1892000000008078e-02
   &INT_DENSIO [&Type "Double"]       2.8573306589999997e+03
   &INT_FUNC [&Type "Double"]       8.4149999999945102e-03
   &INT_POT [&Type "Double"]       8.9373000000009917e-02
   &INT_POTIO [&Type "Double"]       4.2599999999848315e-03
   &INT_SUM [&Type "Double"]       1.5519999999993317e-03
   &SPLITRIJ [&Type "Double"]       1.5276219999999974e+00
   &COSX [&Type "Double"]       6.3823939999999997e+00
$End
$VdW_Correction
   &GeometryIndex 392
   &vdW [&Type "Double"]      -3.5677019816864150e-02
$End
$Single_Point_Data
   &GeometryIndex 392
   &FinalEnergy [&Type "Double"]      -1.9671227141149629e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 392
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6153008508685729e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1457284286939643e+01
1                                      1.1338085752761771e+00
2                                     -5.7847740464300239e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9135199765645883e+01
1                                     -1.9909788212050916e-02
2                                      6.2396932795900186e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3220845212937604e+00
1                                      1.1138987870641262e+00
2                                      4.5491923315999472e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 393
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.643516505489    3.555521860390    3.163256974216
              C     -3.490768701657    4.977359450919    2.680394649793
              C     -1.185472405803    4.309490111073    3.775504837812
              C     -1.054891070572    2.186032077144    5.339727120982
              C     -3.207600670186    0.768884250674    5.817194412000
              C     -5.506609352262    1.450940348621    4.731709667714
              H     -7.426167371392    4.093374134059    2.317715501740
              H     -7.182409166524    0.339280306628    5.104154966128
              H     -3.595354111677    6.617524840319    1.460599462136
              H      0.729058216964    1.607182164250    6.161770167890
              H     -3.091891385585   -0.876280462076    7.026345372826
              C      1.044508216238    5.909419839051    3.264624096158
              N      2.821073337060    6.298523392281    5.245429587336
              H      2.447348380529    5.408768291364    6.893897527134
              H      3.386555708380    8.107247144408    5.486506996729
              H      0.645974027288    7.608556468241    2.202370995511
              H      2.056401142218    4.476860450054    0.607011796219
              Cu     4.485655674031    4.280137930610    2.256774505997
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 393
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1188902730458672e-01
1                                     -2.1400363258783539e-01
2                                      4.5070627851353962e-02
3                                     -1.9864078808273522e-01
4                                     -1.3894376069497660e-01
5                                     -1.2661261373782384e-01
6                                      1.4882221436102938e-01
7                                      1.5007015594680251e-01
8                                      1.4757314430642143e-01
9                                      1.5208841750699686e-01
10                                     1.4786347717113268e-01
11                                     2.3642328514422228e-01
12                                    -4.7555200348968540e-01
13                                     2.8786148450243387e-01
14                                     2.9045489303819505e-01
15                                     2.0289340336220962e-01
16                                    -6.2976601109483887e-02
17                                     5.1949732381601876e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 393
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2460059239711363e-01
1                                     -8.9676122811751746e-02
2                                     -1.5669004166980827e-01
3                                     -9.6702168522659449e-02
4                                     -1.2509316583993790e-01
5                                     -1.1917857938220866e-01
6                                      1.5398143548114240e-01
7                                      1.5342145723808809e-01
8                                      1.5810709207712625e-01
9                                      1.5899021727794038e-01
10                                     1.5373558617551830e-01
11                                    -1.8073460925285456e-01
12                                     2.9087059159176754e-02
13                                     1.9545730328836941e-01
14                                     2.0136003027318783e-01
15                                     1.6830015009375832e-01
16                                     8.1314910701742127e-02
17                                     4.3892003811005509e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 393
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4202678564851972e+00
1                                      1.3869620906220161e+00
2                                      9.7151985764541715e-01
3                                      1.3599828577111057e+00
4                                      9.6801657444260059e-01
5                                      1.2973579229256849e+00
6                                      1.0392836407970991e+00
7                                      1.4476405843673816e+00
8                                      9.6613269509091815e-01
9                                      1.3794186966927209e+00
10                                     9.6974921538644465e-01
11                                     9.6621619243741819e-01
12                                     9.4710409147862795e-01
13                                     9.7520726687283332e-01
14                                     3.0086716201215113e-01
15                                     3.9525204649381973e-01
16                                     8.9980160692351996e-01
17                                     8.9980904053114807e-01
18                                     3.0514767293819234e-01
19                                     5.5967353887333049e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1118890273045876e+00
1                                      6.2140036325878345e+00
2                                      5.9549293721486478e+00
3                                      6.1986407880827361e+00
4                                      6.1389437606949784e+00
5                                      6.1266126137378176e+00
6                                      8.5117778563897106e-01
7                                      8.4992984405319771e-01
8                                      8.5242685569357890e-01
9                                      8.4791158249300325e-01
10                                     8.5213652282886754e-01
11                                     5.7635767148557742e+00
12                                     7.4755520034896836e+00
13                                     7.1213851549756646e-01
14                                     7.0954510696180462e-01
15                                     7.9710659663779060e-01
16                                     1.0629766011094841e+00
17                                     2.8480502676183956e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1188902730458761e-01
1                                     -2.1400363258783450e-01
2                                      4.5070627851352185e-02
3                                     -1.9864078808273611e-01
4                                     -1.3894376069497838e-01
5                                     -1.2661261373781763e-01
6                                      1.4882221436102894e-01
7                                      1.5007015594680229e-01
8                                      1.4757314430642110e-01
9                                      1.5208841750699675e-01
10                                     1.4786347717113246e-01
11                                     2.3642328514422584e-01
12                                    -4.7555200348968363e-01
13                                     2.8786148450243354e-01
14                                     2.9045489303819538e-01
15                                     2.0289340336220940e-01
16                                    -6.2976601109484109e-02
17                                     5.1949732381604363e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8687830324664318e+00
1                                      3.9680928162740763e+00
2                                      3.7814769569358422e+00
3                                      3.8953234875127229e+00
4                                      3.9148980716340382e+00
5                                      3.8894468924423755e+00
6                                      9.6418192941581693e-01
7                                      9.6333129971453157e-01
8                                      9.6906488755719544e-01
9                                      9.7472198198184612e-01
10                                     9.6606727536282377e-01
11                                     3.6716643584578881e+00
12                                     3.1739657770432643e+00
13                                     9.3033877881344518e-01
14                                     9.2554535707015506e-01
15                                     9.5393523854517570e-01
16                                     1.0128593927334988e+00
17                                     1.3940015726548580e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8687830324662817e+00
1                                      3.9680928162742681e+00
2                                      3.7814769569359319e+00
3                                      3.8953234875128864e+00
4                                      3.9148980716343811e+00
5                                      3.8894468924423409e+00
6                                      9.6418192941573877e-01
7                                      9.6333129971448939e-01
8                                      9.6906488755722120e-01
9                                      9.7472198198182103e-01
10                                     9.6606727536286918e-01
11                                     3.6716643584578987e+00
12                                     3.1739657770433354e+00
13                                     9.3033877881346605e-01
14                                     9.2554535707015095e-01
15                                     9.5393523854519535e-01
16                                     1.0128593927334899e+00
17                                     1.3940015726548154e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 393
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670873707983858e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 393
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670873707983858e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8855655611699859e+01
   &eCorr [&Type "Double"]      -3.8572434044632278e+00
   &eXC [&Type "Double"]      -9.2712899016163092e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 393
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4627164999999999e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1357600097099998e+02
$End
$SCF_Timings
   &GeometryIndex 393
   &TOTAL [&Type "Double"]       1.6092697000000001e+01
   &PREP [&Type "Double"]       1.7357020000000001e+00
   &FOCK [&Type "Double"]       1.3659000000000004e+01
   &DENS [&Type "Double"]       1.7220000000000013e-01
   &ETOT [&Type "Double"]       1.0417200000000015e-01
   &POP [&Type "Double"]       1.4210470000000015e+00
   &TRAFO [&Type "Double"]       4.2622000000001492e-02
   &DIIS [&Type "Double"]       5.8275000000000077e-02
   &SOSCF [&Type "Double"]       5.5384300000000053e-01
   &XC [&Type "Double"]       3.4810420000000000e+00
   &FOCKSTART [&Type "Double"]       1.1350100000000252e-01
   &SOLV [&Type "Double"]       9.2117800000000161e-01
   &SOLV_INIT [&Type "Double"]       1.0000800000000010e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.0424700000001108e-01
   &INT_DENS [&Type "Double"]       1.0471899999999712e-01
   &INT_DENSIO [&Type "Double"]       4.6364311410000000e+03
   &INT_FUNC [&Type "Double"]       9.8399999999938537e-03
   &INT_POT [&Type "Double"]       9.8228999999977695e-02
   &INT_POTIO [&Type "Double"]       5.8700000000082575e-03
   &INT_SUM [&Type "Double"]       2.9110000000014402e-03
   &SPLITRIJ [&Type "Double"]       1.1741969999999997e+00
   &COSX [&Type "Double"]       8.3659370000000024e+00
$End
$VdW_Correction
   &GeometryIndex 393
   &vdW [&Type "Double"]      -3.5691549875407277e-02
$End
$Single_Point_Data
   &GeometryIndex 393
   &FinalEnergy [&Type "Double"]      -1.9671230623482611e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 393
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4479095813038951e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.3916934824611078e-05
1                                      2.8934205147203307e-05
2                                      6.7732109968627691e-05
3                                     -1.4996781080086436e-05
4                                      1.0168390929277727e-04
5                                     -1.1913850674919325e-04
6                                      7.1584368247006426e-04
7                                     -4.6770324695243187e-05
8                                     -5.3801757009031643e-04
9                                     -6.6360649663196566e-05
10                                    -1.8147155789310102e-04
11                                     1.0323033694143325e-04
12                                     1.4374181003528531e-04
13                                     1.3720234762938850e-05
14                                     5.9227961443382855e-05
15                                     6.5009248397061153e-06
16                                     5.1002151097402491e-05
17                                    -5.1351471088325992e-05
18                                     6.9987467058769568e-06
19                                    -3.3876422567736430e-06
20                                     1.5746852973251135e-05
21                                     1.1488675167981537e-05
22                                    -1.8691575419297457e-05
23                                    -8.6583990153573059e-06
24                                    -1.3604715475409889e-05
25                                    -2.2014575185150400e-05
26                                    -9.2053993856429698e-06
27                                     1.1760733845126142e-05
28                                    -1.3618126391534680e-05
29                                    -4.2928866658745440e-05
30                                     2.2074267459414038e-05
31                                    -7.9549413327330201e-06
32                                    -1.7892683641434110e-05
33                                    -2.8705443441818419e-03
34                                     4.2790204521885042e-03
35                                     9.2169041204715699e-03
36                                    -2.0744405754172701e-04
37                                    -5.6377324356603675e-06
38                                    -6.3040569230552905e-05
39                                     1.0058332699465993e-04
40                                    -4.5524498161712937e-05
41                                     8.8443796184037434e-05
42                                     1.3091261225401917e-04
43                                     5.9974854490443916e-05
44                                    -1.6404574381044491e-06
45                                     2.8171486191261861e-04
46                                    -3.6804170842886185e-04
47                                    -5.6062533949338667e-04
48                                     3.3633171485184035e-03
49                                    -4.3402576521505681e-03
50                                    -7.9755382628145331e-03
51                                    -1.5980692371160728e-03
52                                     5.1903414105405204e-04
53                                    -1.6324781613197563e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 394
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.644721547708    3.556108539776    3.164944023073
              C     -3.492363136245    4.978651423459    2.682066693982
              C     -1.186170898962    4.310230150808    3.774776343544
              C     -1.054876337873    2.186476687799    5.338190191647
              C     -3.207348590894    0.768826046542    5.816298663882
              C     -5.506981331542    1.450902522179    4.732478362003
              H     -7.427916461231    4.094367958664    2.320749789256
              H     -7.182527666063    0.339093350419    5.105641280861
              H     -3.597845115595    6.619582988509    1.463350148850
              H      0.729539423490    1.607325872572    6.159059239801
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              H      0.646889475109    7.610876036286    2.203312542271
              H      2.064870814250    4.470335006564    0.607566047754
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                                                         0

0                                     -1.9670873907395155e+03
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                                                         0

0                                                        1
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$VdW_Correction
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$End
$Single_Point_Data
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15                                     1.0431953501141360e-05
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23                                     7.0616214804606668e-06
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                                                         0

0                                     -1.9670874134787173e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$DFT_Energy
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51                                    -1.0963793934870825e-03
52                                     3.0922395903693793e-04
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                                                         0

0                                     -1.9670874450937492e+03
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                                                         0

0                                                        1
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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                                                         0

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              H      0.640281498220    7.602365397013    2.190522322155
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                                                         0

0                                     -1.9670874632955158e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$Geometry
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                                                         0

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$DFT_Energy
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19                                    -7.2163600747879184e-06
20                                     1.0668559104921920e-05
21                                     8.7955839685592725e-06
22                                    -1.3367785581961457e-05
23                                     1.0863956518218073e-06
24                                    -1.8456368143581050e-05
25                                    -1.8071197701657004e-06
26                                     5.7184358789304311e-06
27                                    -1.1425264494502329e-07
28                                    -2.2922674454193756e-05
29                                    -4.6192985824937763e-06
30                                     2.8287307007314470e-05
31                                    -1.1809167771292052e-05
32                                    -1.0926485488934831e-05
33                                    -3.7679978330746092e-03
34                                     5.1883978820378394e-03
35                                     9.6202003807901986e-03
36                                     3.4876489838186792e-04
37                                     1.9992480134028707e-05
38                                     2.1830770291276851e-04
39                                    -5.5871561536743436e-05
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41                                    -2.0896078572935062e-05
42                                    -5.4330647484568813e-05
43                                     2.9447370666310787e-05
44                                    -3.3485428744766478e-05
45                                    -2.2986512303727389e-04
46                                    -4.7174265682111273e-05
47                                    -1.2364105963475576e-05
48                                     3.9600069875678524e-03
49                                    -5.3547063348725740e-03
50                                    -9.7515340160826223e-03
51                                    -1.6268577769050453e-04
52                                     1.0190975298640217e-04
53                                     4.7119191782946275e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 400
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.650215859121    3.562389962220    3.175142467358
              C     -3.497615340406    4.982934927828    2.686597730283
              C     -1.188281573880    4.308597176413    3.768793112738
              C     -1.053590117531    2.180320633742    5.326160284292
              C     -3.206024561083    0.764868943212    5.809822758110
              C     -5.509113319224    1.453232356724    4.736881008110
              H     -7.435962799061    4.105084250790    2.339235296281
              H     -7.184748758176    0.342835290766    5.113844053772
              H     -3.605831896440    6.627089616988    1.472501317741
              H      0.733852622513    1.597462517850    6.137812000855
              H     -3.087044711554   -0.883976558661    7.013664837615
              C      1.044004957167    5.904698645387    3.251758884631
              N      2.818001266535    6.301034246250    5.238164626500
              H      2.422918721217    5.423139270353    6.888330777532
              H      3.360687603631    8.116819931609    5.480330517174
              H      0.642434442971    7.603699288293    2.189984231061
              H      2.094420011479    4.455361382122    0.618299770318
              Cu     4.534003272523    4.273230716126    2.287664963949
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 400
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
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4                                                        6
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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2                                      3.6646080877593690e-02
3                                     -1.9592166281670842e-01
4                                     -1.3837922684719128e-01
5                                     -1.2660041192629379e-01
6                                      1.4890679975019960e-01
7                                      1.5015749496309116e-01
8                                      1.4766002524329536e-01
9                                      1.5243299128416776e-01
10                                     1.4792544740240055e-01
11                                     2.4976103856930898e-01
12                                    -4.8080199374898580e-01
13                                     2.8718944052659912e-01
14                                     2.8973564568902321e-01
15                                     2.0386763604037061e-01
16                                    -6.1683449248160827e-02
17                                     5.1644864244330080e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 400
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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8                                                        1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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1                                     -8.9655364111549396e-02
2                                     -1.5728230228008666e-01
3                                     -9.6621955095312018e-02
4                                     -1.2500141518455621e-01
5                                     -1.1891010086929121e-01
6                                      1.5400612286970150e-01
7                                      1.5347289209567760e-01
8                                      1.5808937566542680e-01
9                                      1.5912914547353063e-01
10                                     1.5375728023532953e-01
11                                    -1.7617320631752253e-01
12                                     2.6786540230637534e-02
13                                     1.9525769711344443e-01
14                                     2.0110476258973198e-01
15                                     1.6783560076070514e-01
16                                     8.2935994361646781e-02
17                                     4.3579438500391277e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 400
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4196122243835001e+00
1                                      1.3871701472168141e+00
2                                      9.7143304734070124e-01
3                                      1.3609325015624674e+00
4                                      9.6794225727790484e-01
5                                      1.2966234915014905e+00
6                                      1.0443583220842116e+00
7                                      1.4479608237487149e+00
8                                      9.6591643031233210e-01
9                                      1.3788740465476514e+00
10                                     9.6974223572477491e-01
11                                     9.6622981407409281e-01
12                                     9.3824665088181092e-01
13                                     9.7333202448253764e-01
14                                     3.0313802814438690e-01
15                                     3.7807728744241409e-01
16                                     9.0016786850014163e-01
17                                     9.0015624492530633e-01
18                                     3.0949455514793844e-01
19                                     5.5019952770750680e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1113814057940630e+00
1                                      6.2159630924077831e+00
2                                      5.9633539191224036e+00
3                                      6.1959216628167084e+00
4                                      6.1383792268471886e+00
5                                      6.1266004119262965e+00
6                                      8.5109320024980017e-01
7                                      8.4984250503690917e-01
8                                      8.5233997475670487e-01
9                                      8.4756700871583235e-01
10                                     8.5207455259759901e-01
11                                     5.7502389614306972e+00
12                                     7.4808019937489831e+00
13                                     7.1281055947340111e-01
14                                     7.1026435431097645e-01
15                                     7.9613236395962961e-01
16                                     1.0616834492481608e+00
17                                     2.8483551357556706e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1138140579406297e-01
1                                     -2.1596309240778311e-01
2                                      3.6646080877596354e-02
3                                     -1.9592166281670842e-01
4                                     -1.3837922684718862e-01
5                                     -1.2660041192629645e-01
6                                      1.4890679975019983e-01
7                                      1.5015749496309083e-01
8                                      1.4766002524329513e-01
9                                      1.5243299128416765e-01
10                                     1.4792544740240099e-01
11                                     2.4976103856930276e-01
12                                    -4.8080199374898314e-01
13                                     2.8718944052659889e-01
14                                     2.8973564568902355e-01
15                                     2.0386763604037039e-01
16                                    -6.1683449248160827e-02
17                                     5.1644864244329369e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8680045412087640e+00
1                                      3.9694653799793933e+00
2                                      3.8000988437912575e+00
3                                      3.8908181619732094e+00
4                                      3.9144578437911814e+00
5                                      3.8896285369556223e+00
6                                      9.6416207850244262e-01
7                                      9.6332950891965208e-01
8                                      9.6917946800270327e-01
9                                      9.7472953956351116e-01
10                                     9.6605044147711872e-01
11                                     3.6478469546100047e+00
12                                     3.1693003436757241e+00
13                                     9.3070540650971123e-01
14                                     9.2603076045025634e-01
15                                     9.5113080068975986e-01
16                                     1.0117176524842879e+00
17                                     1.3749903775052204e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8680045412087578e+00
1                                      3.9694653799792530e+00
2                                      3.8000988437909955e+00
3                                      3.8908181619731517e+00
4                                      3.9144578437915545e+00
5                                      3.8896285369554846e+00
6                                      9.6416207850243796e-01
7                                      9.6332950891961344e-01
8                                      9.6917946800266197e-01
9                                      9.7472953956347641e-01
10                                     9.6605044147720576e-01
11                                     3.6478469546098822e+00
12                                     3.1693003436757756e+00
13                                     9.3070540650971489e-01
14                                     9.2603076045025334e-01
15                                     9.5113080068973654e-01
16                                     1.0117176524842786e+00
17                                     1.3749903775052275e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 400
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670874434059435e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 400
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670874434059435e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8854382862235667e+01
   &eCorr [&Type "Double"]      -3.8569295885517376e+00
   &eXC [&Type "Double"]      -9.2711312450787403e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 400
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4366503000000004e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1407966747299997e+02
$End
$SCF_Timings
   &GeometryIndex 400
   &TOTAL [&Type "Double"]       1.2653262000000000e+01
   &PREP [&Type "Double"]       2.7468509999999999e+00
   &FOCK [&Type "Double"]       1.0724530999999997e+01
   &DENS [&Type "Double"]       1.0455000000000148e-01
   &ETOT [&Type "Double"]       6.8005999999999567e-02
   &POP [&Type "Double"]       1.1724130000000006e+00
   &TRAFO [&Type "Double"]       4.0783000000001124e-02
   &DIIS [&Type "Double"]       6.2210999999999572e-02
   &SOSCF [&Type "Double"]       3.3696500000000018e-01
   &XC [&Type "Double"]       3.9395090000000006e+00
   &FOCKSTART [&Type "Double"]       3.1413000000000135e-02
   &SOLV [&Type "Double"]       7.1761099999999889e-01
   &SOLV_INIT [&Type "Double"]       1.1755799999999983e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.5365000000002365e-02
   &INT_DENS [&Type "Double"]       9.6064999999967426e-02
   &INT_DENSIO [&Type "Double"]       2.9008374299999996e+03
   &INT_FUNC [&Type "Double"]       8.0709999999966087e-03
   &INT_POT [&Type "Double"]       9.4866000000010331e-02
   &INT_POTIO [&Type "Double"]       3.6580000000090429e-03
   &INT_SUM [&Type "Double"]       2.1420000000018646e-03
   &SPLITRIJ [&Type "Double"]       7.6962700000000117e-01
   &COSX [&Type "Double"]       6.0801559999999988e+00
$End
$VdW_Correction
   &GeometryIndex 400
   &vdW [&Type "Double"]      -3.5649431583202149e-02
$End
$Single_Point_Data
   &GeometryIndex 400
   &FinalEnergy [&Type "Double"]      -1.9671230928375267e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 400
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6040282714307335e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1623534630138916e+01
1                                      1.0888408733978558e+00
2                                     -5.7342355603901627e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9302971963093931e+01
1                                      1.7807648793129793e-02
2                                      6.1480968838550467e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3205626670449853e+00
1                                      1.1066485221909856e+00
2                                      4.1386132346488402e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 401
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.649193065733    3.561658743416    3.173419513025
              C     -3.496267756949    4.981444671577    2.684098805858
              C     -1.187090492456    4.307178629292    3.766673152230
              C     -1.052895957813    2.179749743057    5.325241917836
              C     -3.205653955630    0.765054199533    5.809677382358
              C     -5.508578350914    1.453337941090    4.736332025615
              H     -7.434812332942    4.104294353562    2.337201499255
              H     -7.184467974280    0.343530857933    5.113903074527
              H     -3.604105846953    6.624952502764    1.469092670786
              H      0.734406953586    1.596945793178    6.137240466410
              H     -3.087056979688   -0.883143371398    7.014444742912
              C      1.045551540242    5.902510908182    3.248799281694
              N      2.820788488782    6.300007946768    5.236934859363
              H      2.426381059249    5.423289328531    6.887888473489
              H      3.364364841383    8.115641902949    5.478243934138
              H      0.644541138774    7.601090773862    2.186139482173
              H      2.075429379858    4.470098317926    0.643546658759
              Cu     4.530553273043    4.271179355792    2.286110697891
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 401
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
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3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1151904138478841e-01
1                                     -2.1647216585777507e-01
2                                      3.6017873648979126e-02
3                                     -1.9617838668857779e-01
4                                     -1.3851779419738719e-01
5                                     -1.2717798666882274e-01
6                                      1.4871574477911231e-01
7                                      1.4992928673197659e-01
8                                      1.4740117472115588e-01
9                                      1.5219188363373726e-01
10                                     1.4775332281120335e-01
11                                     2.4654207237930503e-01
12                                    -4.8337678667424999e-01
13                                     2.8693475912291055e-01
14                                     2.8936912905500167e-01
15                                     2.0376772436239499e-01
16                                    -5.6012300194823839e-02
17                                     5.2063149042086820e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 401
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2479358167666632e-01
1                                     -9.0237048376493156e-02
2                                     -1.5746735597565475e-01
3                                     -9.7132422718400058e-02
4                                     -1.2528042284755436e-01
5                                     -1.1954161761298554e-01
6                                      1.5391671313729460e-01
7                                      1.5336054071573690e-01
8                                      1.5796784582825685e-01
9                                      1.5904809646313001e-01
10                                     1.5367563863332478e-01
11                                    -1.7953886913866768e-01
12                                     2.4994239090688986e-02
13                                     1.9495092039394302e-01
14                                     2.0073366231511747e-01
15                                     1.6766085751603865e-01
16                                     8.9446786458086125e-02
17                                     4.3823601779499199e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 401
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4197296072554799e+00
1                                      1.3873304785855030e+00
2                                      9.7150926227922019e-01
3                                      1.3618699806090544e+00
4                                      9.6801214949079206e-01
5                                      1.2974213137781241e+00
6                                      1.0426880993448502e+00
7                                      1.4475484619202932e+00
8                                      9.6608002067780663e-01
9                                      1.3793392704700118e+00
10                                     9.6980860801811730e-01
11                                     9.6631479058924308e-01
12                                     9.3496512796576858e-01
13                                     9.7393460074822280e-01
14                                     3.1436292193859994e-01
15                                     3.7728437224704292e-01
16                                     9.0046456339291336e-01
17                                     9.0050332704289071e-01
18                                     3.0952279739587102e-01
19                                     5.4097423885916307e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1115190413847937e+00
1                                      6.2164721658577786e+00
2                                      5.9639821263510209e+00
3                                      6.1961783866885751e+00
4                                      6.1385177941973872e+00
5                                      6.1271779866688263e+00
6                                      8.5128425522088746e-01
7                                      8.5007071326802386e-01
8                                      8.5259882527884412e-01
9                                      8.4780811636626274e-01
10                                     8.5224667718879632e-01
11                                     5.7534579276206976e+00
12                                     7.4833767866742491e+00
13                                     7.1306524087708922e-01
14                                     7.1063087094499844e-01
15                                     7.9623227563760501e-01
16                                     1.0560123001948238e+00
17                                     2.8479368509579125e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1151904138479374e-01
1                                     -2.1647216585777862e-01
2                                      3.6017873648979126e-02
3                                     -1.9617838668857512e-01
4                                     -1.3851779419738719e-01
5                                     -1.2717798666882629e-01
6                                      1.4871574477911254e-01
7                                      1.4992928673197614e-01
8                                      1.4740117472115588e-01
9                                      1.5219188363373726e-01
10                                     1.4775332281120368e-01
11                                     2.4654207237930237e-01
12                                    -4.8337678667424910e-01
13                                     2.8693475912291078e-01
14                                     2.8936912905500156e-01
15                                     2.0376772436239499e-01
16                                    -5.6012300194823839e-02
17                                     5.2063149042087531e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8682819621075284e+00
1                                      3.9699719879647422e+00
2                                      3.7992385455320070e+00
3                                      3.8906390613157651e+00
4                                      3.9145416476000481e+00
5                                      3.8896387574522322e+00
6                                      9.6419349038848368e-01
7                                      9.6338193535387373e-01
8                                      9.6926009464315621e-01
9                                      9.7488397022627504e-01
10                                     9.6607553356158860e-01
11                                     3.6533030755631710e+00
12                                     3.1653548533169289e+00
13                                     9.3084449226670074e-01
14                                     9.2617215292865218e-01
15                                     9.5106173347489720e-01
16                                     1.0120215997564186e+00
17                                     1.3630576424941481e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8682819621074680e+00
1                                      3.9699719879648399e+00
2                                      3.7992385455320079e+00
3                                      3.8906390613156070e+00
4                                      3.9145416475997994e+00
5                                      3.8896387574520377e+00
6                                      9.6419349038851732e-01
7                                      9.6338193535386385e-01
8                                      9.6926009464318252e-01
9                                      9.7488397022620954e-01
10                                     9.6607553356151421e-01
11                                     3.6533030755633398e+00
12                                     3.1653548533169715e+00
13                                     9.3084449226670540e-01
14                                     9.2617215292865906e-01
15                                     9.5106173347494827e-01
16                                     1.0120215997564219e+00
17                                     1.3630576424940983e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 401
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670878978893093e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 401
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670878978893093e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856644600597249e+01
   &eCorr [&Type "Double"]      -3.8571491952850776e+00
   &eXC [&Type "Double"]      -9.2713793795882324e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 401
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4425880000000004e-02
   &NPoints [&Type "Integer"] 1650
   &SurfaceArea [&Type "Double"]       6.1395948447800004e+02
$End
$SCF_Timings
   &GeometryIndex 401
   &TOTAL [&Type "Double"]       1.7710874999999998e+01
   &PREP [&Type "Double"]       3.3522560000000001e+00
   &FOCK [&Type "Double"]       1.4801527000000002e+01
   &DENS [&Type "Double"]       1.6751299999999603e-01
   &ETOT [&Type "Double"]       1.1479599999999657e-01
   &POP [&Type "Double"]       1.9895180000000003e+00
   &TRAFO [&Type "Double"]       4.8182000000000613e-02
   &DIIS [&Type "Double"]       6.4877000000000073e-02
   &SOSCF [&Type "Double"]       1.2795170000000038e+00
   &XC [&Type "Double"]       3.8285189999999982e+00
   &FOCKSTART [&Type "Double"]       5.2953000000002248e-02
   &SOLV [&Type "Double"]       1.1547329999999993e+00
   &SOLV_INIT [&Type "Double"]       9.6414800000000001e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.5232600000002350e-01
   &INT_DENS [&Type "Double"]       1.4038399999997697e-01
   &INT_DENSIO [&Type "Double"]       5.8767407149999999e+03
   &INT_FUNC [&Type "Double"]       1.3535000000002739e-02
   &INT_POT [&Type "Double"]       1.3280899999999551e-01
   &INT_POTIO [&Type "Double"]       8.3639999999993719e-03
   &INT_SUM [&Type "Double"]       1.4680000000026894e-03
   &SPLITRIJ [&Type "Double"]       1.1981200000000007e+00
   &COSX [&Type "Double"]       8.9576630000000037e+00
$End
$VdW_Correction
   &GeometryIndex 401
   &vdW [&Type "Double"]      -3.5663197838266894e-02
$End
$Single_Point_Data
   &GeometryIndex 401
   &FinalEnergy [&Type "Double"]      -1.9671235610871474e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 401
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8607422903395288e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.2487272492415151e-05
1                                      2.9904378915753758e-05
2                                      6.8480905231566066e-05
3                                     -1.4066867287917777e-05
4                                      1.0758340182241978e-04
5                                     -1.1979085916122311e-04
6                                      7.2670501062055469e-04
7                                     -5.4836132034069545e-05
8                                     -5.4091172647489731e-04
9                                     -6.4288723744434628e-05
10                                    -1.7835552123520544e-04
11                                     1.0418564007422205e-04
12                                     1.4204772042348304e-04
13                                     1.4707176164612608e-05
14                                     5.9625961812613792e-05
15                                     7.0623656864397420e-06
16                                     4.9754427609265134e-05
17                                    -5.1496774674648305e-05
18                                     6.9367567933366868e-06
19                                    -3.5351569869927947e-06
20                                     1.3711519967421351e-05
21                                     1.1708017150166517e-05
22                                    -1.8555453949365769e-05
23                                    -9.5167053983804831e-06
24                                    -1.4347219792769193e-05
25                                    -2.3036782974806045e-05
26                                    -1.2048225296445661e-05
27                                     1.1147311303621519e-05
28                                    -1.4216966506359592e-05
29                                    -4.3091505977825811e-05
30                                     2.2417439739332657e-05
31                                    -7.9459237197690837e-06
32                                    -1.7419188348009054e-05
33                                    -3.9055439537532812e-03
34                                     5.6767563530176375e-03
35                                     1.1625962471906691e-02
36                                    -2.3238976299266064e-04
37                                    -2.7514612858459478e-07
38                                    -5.9274187306570863e-05
39                                     9.6204426873702038e-05
40                                    -4.6610422939263001e-05
41                                     8.8705308139607592e-05
42                                     1.2641605031253218e-04
43                                     6.4622420707852960e-05
44                                    -4.4144030766518649e-06
45                                     2.8602288580823799e-04
46                                    -3.8009404753911401e-04
47                                    -5.6719182796125878e-04
48                                     4.4258962516631689e-03
49                                    -5.7201670972643762e-03
50                                    -1.0335338749221807e-02
51                                    -1.6094406590598128e-03
52                                     5.0429998122289215e-04
53                                    -2.0017781702678418e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 402
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.650404536072    3.562231957714    3.175073555804
              C     -3.497892299769    4.982786173233    2.685805807470
              C     -1.187828154417    4.308022200546    3.765995289225
              C     -1.052903661392    2.180261163300    5.323704937751
              C     -3.205397229352    0.765006499505    5.808731210998
              C     -5.508940936315    1.453274517720    4.737038627234
              H     -7.436559694255    4.105243319094    2.340189671050
              H     -7.184556014342    0.343274611196    5.115289715148
              H     -3.606637223691    6.627077408838    1.471914836010
              H      0.734861052154    1.597187543216    6.134544893871
              H     -3.085957280383   -0.883577527236    7.012920827416
              C      1.047295852835    5.901225908646    3.243888918277
              N      2.819031121996    6.299639741992    5.235412280821
              H      2.420916985038    5.423076250209    6.885338965159
              H      3.359549512531    8.115807191771    5.477868262879
              H      0.645376661460    7.603598865912    2.187222111346
              H      2.083701103500    4.463002324221    0.644432667700
              Cu     4.538238702035    4.271684448137    2.289616060161
$End
$SCF_Energy
   &GeometryIndex 402
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670879284104140e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 402
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670879284104140e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856413711903656e+01
   &eCorr [&Type "Double"]      -3.8571128054321027e+00
   &eXC [&Type "Double"]      -9.2713526517335765e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 402
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4426064000000004e-02
   &NPoints [&Type "Integer"] 1652
   &SurfaceArea [&Type "Double"]       6.1399215601599997e+02
$End
$SCF_Timings
   &GeometryIndex 402
   &TOTAL [&Type "Double"]       1.0985125000000000e+01
   &PREP [&Type "Double"]       2.1865340000000000e+00
   &FOCK [&Type "Double"]       9.0781299999999980e+00
   &DENS [&Type "Double"]       1.0305799999999898e-01
   &ETOT [&Type "Double"]       6.6041999999999490e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       5.8208000000000482e-02
   &DIIS [&Type "Double"]       5.6665000000000187e-02
   &SOSCF [&Type "Double"]       3.0353399999999819e-01
   &XC [&Type "Double"]       2.1407210000000010e+00
   &FOCKSTART [&Type "Double"]       2.9933999999999905e-02
   &SOLV [&Type "Double"]       6.5442200000000250e-01
   &SOLV_INIT [&Type "Double"]       1.0319999999999996e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.1855999999997486e-02
   &INT_DENS [&Type "Double"]       7.6676999999978346e-02
   &INT_DENSIO [&Type "Double"]       2.2703813339999997e+03
   &INT_FUNC [&Type "Double"]       7.3320000000012264e-03
   &INT_POT [&Type "Double"]       7.5398000000010956e-02
   &INT_POTIO [&Type "Double"]       3.6199999999926291e-03
   &INT_SUM [&Type "Double"]       2.6420000000006993e-03
   &SPLITRIJ [&Type "Double"]       8.2640100000000105e-01
   &COSX [&Type "Double"]       6.2128819999999978e+00
$End
$VdW_Correction
   &GeometryIndex 402
   &vdW [&Type "Double"]      -3.5655563511710099e-02
$End
$Single_Point_Data
   &GeometryIndex 402
   &FinalEnergy [&Type "Double"]      -1.9671235839739256e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 402
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8520022017165523e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      4.0702838090895719e-06
1                                     -2.9535264910651599e-05
2                                     -3.2525093333669614e-06
3                                     -4.3132993777001642e-05
4                                      7.1385251563431892e-05
5                                     -1.8653616823954041e-05
6                                      4.2128806203823894e-04
7                                     -1.1102233443819852e-04
8                                     -1.4241453713230684e-04
9                                     -6.0499646821228839e-05
10                                    -6.3647410831557693e-05
11                                     7.2350700905475095e-05
12                                     5.6658203101801015e-05
13                                    -1.4850606095834391e-05
14                                    -4.7573370337340194e-06
15                                     1.0053520747957173e-05
16                                     2.0164404691602039e-05
17                                    -1.4106608032007329e-05
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0                                     -1.9670879417270467e+03
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              H      0.643205796634    7.602581552835    2.184360807850
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0                                     -1.9670879528058540e+03
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                                                         0

0                                                        1
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$DFT_Energy
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   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 408
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2472236358153044e-01
1                                     -9.0214483161756398e-02
2                                     -1.5813920985559626e-01
3                                     -9.7036065747349021e-02
4                                     -1.2518837767879010e-01
5                                     -1.1926533548583418e-01
6                                      1.5394141087079083e-01
7                                      1.5341382064544518e-01
8                                      1.5794642999911090e-01
9                                      1.5920505223517378e-01
10                                     1.5369599406812273e-01
11                                    -1.7481080382229841e-01
12                                     2.2553250227122845e-02
13                                     1.9475203082400783e-01
14                                     2.0046964999327854e-01
15                                     1.6715714191991760e-01
16                                     9.1189878227120769e-02
17                                     4.3505198032345760e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 408
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4190105617902435e+00
1                                      1.3876236908526802e+00
2                                      9.7141491815802294e-01
3                                      1.3629843117408191e+00
4                                      9.6788682469035614e-01
5                                      1.2965722786709399e+00
6                                      1.0477699888615264e+00
7                                      1.4476558049442623e+00
8                                      9.6587588882092412e-01
9                                      1.3787748149495360e+00
10                                     9.6986412387353471e-01
11                                     9.6624329982150081e-01
12                                     9.2532386639916420e-01
13                                     9.7186969941693602e-01
14                                     3.1851818149089728e-01
15                                     3.5944353802751861e-01
16                                     9.0083548802472879e-01
17                                     9.0086580885558332e-01
18                                     3.1447402085281456e-01
19                                     5.2971125688222920e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1111159267768196e+00
1                                      6.2186857775781510e+00
2                                      5.9719067662198313e+00
3                                      6.1931933776517063e+00
4                                      6.1379997201774090e+00
5                                      6.1269964828638601e+00
6                                      8.5120440750525739e-01
7                                      8.4995188538208033e-01
8                                      8.5248342059718030e-01
9                                      8.4743819250301122e-01
10                                     8.5220471613157089e-01
11                                     5.7411642855352385e+00
12                                     7.4887159888847012e+00
13                                     7.1374871645779003e-01
14                                     7.1138444150727376e-01
15                                     7.9530877081150830e-01
16                                     1.0546903196115245e+00
17                                     2.8481806803804659e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1111592677681958e-01
1                                     -2.1868577757815100e-01
2                                      2.8093233780168703e-02
3                                     -1.9319337765170630e-01
4                                     -1.3799972017740902e-01
5                                     -1.2699648286386012e-01
6                                      1.4879559249474261e-01
7                                      1.5004811461791967e-01
8                                      1.4751657940281970e-01
9                                      1.5256180749698878e-01
10                                     1.4779528386842911e-01
11                                     2.5883571446476150e-01
12                                    -4.8871598888470125e-01
13                                     2.8625128354220997e-01
14                                     2.8861555849272624e-01
15                                     2.0469122918849170e-01
16                                    -5.4690319611524485e-02
17                                     5.1819319619534099e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8675611676377848e+00
1                                      3.9715448689693300e+00
2                                      3.8175791838567319e+00
3                                      3.8855350124451586e+00
4                                      3.9138460206390864e+00
5                                      3.8898055280043486e+00
6                                      9.6418342661894130e-01
7                                      9.6336839624406845e-01
8                                      9.6936866483596318e-01
9                                      9.7484092146783152e-01
10                                     9.6607128601960801e-01
11                                     3.6296884709781416e+00
12                                     3.1600805934622542e+00
13                                     9.3120156016563671e-01
14                                     9.2667157972996539e-01
15                                     9.4826538797111559e-01
16                                     1.0105995894524824e+00
17                                     1.3417232907716254e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8675611676374881e+00
1                                      3.9715448689692359e+00
2                                      3.8175791838566511e+00
3                                      3.8855350124449357e+00
4                                      3.9138460206390722e+00
5                                      3.8898055280042581e+00
6                                      9.6418342661888667e-01
7                                      9.6336839624407844e-01
8                                      9.6936866483597095e-01
9                                      9.7484092146777879e-01
10                                     9.6607128601961112e-01
11                                     3.6296884709781416e+00
12                                     3.1600805934623093e+00
13                                     9.3120156016564415e-01
14                                     9.2667157972997127e-01
15                                     9.4826538797112159e-01
16                                     1.0105995894524611e+00
17                                     1.3417232907716610e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 408
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670879784099825e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 408
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670879784099825e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8855324876428909e+01
   &eCorr [&Type "Double"]      -3.8568150436671873e+00
   &eXC [&Type "Double"]      -9.2712139920096092e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 408
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4153516000000007e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1455861675699998e+02
$End
$SCF_Timings
   &GeometryIndex 408
   &TOTAL [&Type "Double"]       1.0459063000000000e+01
   &PREP [&Type "Double"]       1.8081240000000001e+00
   &FOCK [&Type "Double"]       8.7819830000000003e+00
   &DENS [&Type "Double"]       9.7880000000001743e-02
   &ETOT [&Type "Double"]       5.7426999999999673e-02
   &POP [&Type "Double"]       1.6021080000000012e+00
   &TRAFO [&Type "Double"]       4.8904000000000281e-02
   &DIIS [&Type "Double"]       5.7189999999999852e-02
   &SOSCF [&Type "Double"]       2.7989899999999768e-01
   &XC [&Type "Double"]       2.0609609999999972e+00
   &FOCKSTART [&Type "Double"]       2.8558000000000527e-02
   &SOLV [&Type "Double"]       6.0338299999999867e-01
   &SOLV_INIT [&Type "Double"]       1.1285699999999999e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       6.7904000000008846e-02
   &INT_DENS [&Type "Double"]       7.3032000000009756e-02
   &INT_DENSIO [&Type "Double"]       2.0952111250000003e+03
   &INT_FUNC [&Type "Double"]       6.1450000000031757e-03
   &INT_POT [&Type "Double"]       7.5283999999996798e-02
   &INT_POTIO [&Type "Double"]       2.6099999999864565e-03
   &INT_SUM [&Type "Double"]       2.1810000000002105e-03
   &SPLITRIJ [&Type "Double"]       7.4019799999999969e-01
   &COSX [&Type "Double"]       6.0015520000000020e+00
$End
$VdW_Correction
   &GeometryIndex 408
   &vdW [&Type "Double"]      -3.5617949057960022e-02
$End
$Single_Point_Data
   &GeometryIndex 408
   &FinalEnergy [&Type "Double"]      -1.9671235963590404e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 408
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5932079078330861e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1809253195924182e+01
1                                      1.0481221366832998e+00
2                                     -5.6621017494681292e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9490547147603788e+01
1                                      5.1643877650088932e-02
2                                      6.0347198226311578e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3187060483203936e+00
1                                      1.0997660143333887e+00
2                                      3.7261807316302864e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 409
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.655655345921    3.568951969753    3.185464442929
              C     -3.502427838465    4.986017622035    2.688343005714
              C     -1.188847501903    4.304098721317    3.756245992224
              C     -1.050567584310    2.171969748063    5.308082663318
              C     -3.203467488117    0.760405998911    5.800833849938
              C     -5.510897865082    1.456339413811    4.741989568614
              H     -7.444686829425    4.117390645719    2.360358759219
              H     -7.187016267180    0.349026143719    5.125856586101
              H     -3.613857754165    6.633424016875    1.478956266176
              H      0.740580047484    1.584386223114    6.108170331545
              H     -3.081693803677   -0.891322758056    7.000466346415
              C      1.046419594659    5.894647910991    3.231298962765
              N      2.819144235166    6.302552679370    5.227991855891
              H      2.402510172323    5.440007577914    6.881326361478
              H      3.338820550468    8.125526993842    5.468790562240
              H      0.643289188988    7.591866089382    2.166777385829
              H      2.099215322084    4.460209131692    0.682299654745
              Cu     4.581033128635    4.263324469559    2.321736043180
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 409
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1121812475181692e-01
1                                     -2.1919052240869341e-01
2                                      2.7298693623476922e-02
3                                     -1.9345278772595798e-01
4                                     -1.3815458760683619e-01
5                                     -1.2761273449898702e-01
6                                      1.4860414746330475e-01
7                                      1.4981592026585178e-01
8                                      1.4723520088863085e-01
9                                      1.5232558228426174e-01
10                                     1.4762838924897514e-01
11                                     2.5590119357360752e-01
12                                    -4.9129659103793344e-01
13                                     2.8599712292100188e-01
14                                     2.8825258424671718e-01
15                                     2.0451911446886417e-01
16                                    -4.8851426473947690e-02
17                                     5.2219882551959884e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 409
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2499708455581526e-01
1                                     -9.0790904864858746e-02
2                                     -1.5830173229235989e-01
3                                     -9.7548943574975233e-02
4                                     -1.2548342161757908e-01
5                                     -1.1991645427997177e-01
6                                      1.5385258526014145e-01
7                                      1.5330380452051873e-01
8                                      1.5782267151297447e-01
9                                      1.5912357008932076e-01
10                                     1.5361637510699599e-01
11                                    -1.7824764392564152e-01
12                                     2.0827508287296403e-02
13                                     1.9444845742246719e-01
14                                     2.0010237540067755e-01
15                                     1.6698158629782833e-01
16                                     9.7657063933840993e-02
17                                     4.3755018727923556e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 409
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4190681996930941e+00
1                                      1.3877733453343093e+00
2                                      9.7149736429441835e-01
3                                      1.3638654041609146e+00
4                                      9.6800086728953327e-01
5                                      1.2973339277301461e+00
6                                      1.0461891030782045e+00
7                                      1.4472751730780593e+00
8                                      9.6601973739167246e-01
9                                      1.3792059822456588e+00
10                                     9.6992635631969815e-01
11                                     9.6635054413347454e-01
12                                     9.2202978349422826e-01
13                                     9.7245241125459658e-01
14                                     3.2990506471072267e-01
15                                     3.5841731231371582e-01
16                                     9.0113452693292606e-01
17                                     9.0121637782284170e-01
18                                     3.1477171681534571e-01
19                                     5.2035406403646955e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1112181247518134e+00
1                                      6.2191905224086961e+00
2                                      5.9727013063765195e+00
3                                      6.1934527877259526e+00
4                                      6.1381545876068406e+00
5                                      6.1276127344989879e+00
6                                      8.5139585253669492e-01
7                                      8.5018407973414845e-01
8                                      8.5276479911136871e-01
9                                      8.4767441771573804e-01
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14                                     7.1174741575328326e-01
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3                                     -1.9345278772595265e-01
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7                                      1.4981592026585155e-01
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9                                      1.5232558228426196e-01
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                                                         0

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14                                     9.2680951719170035e-01
15                                     9.4821447126884273e-01
16                                     1.0107725502846867e+00
17                                     1.3296814436934099e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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16                                     1.0107725502846949e+00
17                                     1.3296814436934383e+00
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$DFT_Energy
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$SCF_Timings
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12                                     1.4141882593130467e-04
13                                     1.3252730421806427e-05
14                                     6.0951475358311043e-05
15                                     5.4577420850042847e-06
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              H      3.334172723298    8.125651776078    5.468272399100
              H      0.644060576753    7.594526398571    2.167976258349
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$DFT_Energy
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                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 414
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670886630795494e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8855974551335251e+01
   &eCorr [&Type "Double"]      -3.8566951524411159e+00
   &eXC [&Type "Double"]      -9.2712669703776371e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 414
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3999325999999994e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.1520245316499995e+02
$End
$SCF_Timings
   &GeometryIndex 414
   &TOTAL [&Type "Double"]       1.1740019999999999e+01
   &PREP [&Type "Double"]       2.0847280000000001e+00
   &FOCK [&Type "Double"]       9.6698949999999986e+00
   &DENS [&Type "Double"]       1.1558899999999994e-01
   &ETOT [&Type "Double"]       7.3184000000000804e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       5.6790000000001228e-02
   &DIIS [&Type "Double"]       6.1913999999999803e-02
   &SOSCF [&Type "Double"]       3.2456499999999977e-01
   &XC [&Type "Double"]       2.3234029999999972e+00
   &FOCKSTART [&Type "Double"]       3.4558000000000089e-02
   &SOLV [&Type "Double"]       7.6194900000000132e-01
   &SOLV_INIT [&Type "Double"]       1.2398700000000007e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.6446999999991725e-02
   &INT_DENS [&Type "Double"]       7.9321000000009967e-02
   &INT_DENSIO [&Type "Double"]       2.3894556399999997e+03
   &INT_FUNC [&Type "Double"]       7.9570000000126484e-03
   &INT_POT [&Type "Double"]       8.2276000000021110e-02
   &INT_POTIO [&Type "Double"]       3.0109999999869963e-03
   &INT_SUM [&Type "Double"]       5.3099999999650649e-04
   &SPLITRIJ [&Type "Double"]       7.9788900000000229e-01
   &COSX [&Type "Double"]       6.6491380000000015e+00
$End
$VdW_Correction
   &GeometryIndex 414
   &vdW [&Type "Double"]      -3.5581370833808995e-02
$End
$Single_Point_Data
   &GeometryIndex 414
   &FinalEnergy [&Type "Double"]      -1.9671242444503832e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 414
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.5248039977655158e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.9267873863202963e-07
1                                      3.4455011321412918e-05
2                                     -2.2749029519577506e-06
3                                      6.6901729584229255e-05
4                                     -4.3158431331579526e-05
5                                      4.6830984037026489e-05
6                                     -4.3797423609857010e-04
7                                      1.5217915098886443e-04
8                                     -5.4101877204559475e-05
9                                      1.7245788099950918e-04
10                                     1.1957685878707372e-04
11                                    -9.1980206121578434e-05
12                                    -5.8797821192665056e-05
13                                    -2.5047868393129750e-05
14                                     5.9475718571851566e-06
15                                     1.1620222539323775e-05
16                                    -4.6032235465066847e-05
17                                     3.6533828565420922e-05
18                                     3.7935710900887211e-07
19                                    -3.2136704414252885e-06
20                                     1.0260928589984528e-05
21                                     1.1790965537021938e-05
22                                    -1.3194506306364546e-05
23                                     1.8293390158493548e-06
24                                    -1.4654025793051003e-05
25                                     5.6618139511495488e-06
26                                     5.0410689791614209e-06
27                                    -2.4724211701242815e-05
28                                    -5.1652252380961466e-05
29                                     2.1381922385658905e-05
30                                     3.0112922298598366e-05
31                                    -7.3663363415991273e-06
32                                    -2.3109308253279454e-06
33                                    -6.0720547339292042e-03
34                                     8.2157622932666919e-03
35                                     1.4074134985023390e-02
36                                     3.9125112955277130e-04
37                                     1.9665173237177710e-04
38                                     6.1411668068127214e-04
39                                    -2.7370918552089158e-05
40                                    -3.0361601991329604e-05
41                                    -5.3852396265194878e-05
42                                    -1.8916965168871996e-05
43                                    -3.1514299672139707e-06
44                                    -6.0282086172483798e-05
45                                    -3.8616043896706114e-04
46                                     5.4669284290261228e-05
47                                     1.9247704547213873e-04
48                                     6.7793510812108049e-03
49                                    -8.6438129406879692e-03
50                                    -1.4596906216709598e-02
51                                    -4.2390415348246731e-04
52                                     8.8034978822914775e-05
53                                    -1.4684581650121792e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 415
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.664151715648    3.579103405661    3.202243464732
              C     -3.510434958071    4.992487861791    2.695442986607
              C     -1.191691507963    4.300465274173    3.744766543448
              C     -1.048223441516    2.161852686996    5.287139210934
              C     -3.201476680891    0.754375691130    5.790192022807
              C     -5.514443543977    1.460678477882    4.750238353360
              H     -7.457321935160    4.135351352767    2.391448540367
              H     -7.190977047383    0.356767083264    5.142036064794
              H     -3.626118222490    6.645110408166    1.493593773582
              H      0.747394089006    1.567436533428    6.072087635893
              H     -3.075811383688   -0.902139733207    6.982846463892
              C      1.046445865093    5.886230280627    3.213464102386
              N      2.812562642681    6.308360066206    5.220549051309
              H      2.370764179754    5.459615737207    6.874904659846
              H      3.303024105757    8.139872733495    5.460126858374
              H      0.638466828151    7.581520751863    2.147071237540
              H      2.150967628213    4.430378261647    0.698724195210
              Cu     4.642919059693    4.261355724916    2.368113473239
$End
$SCF_Energy
   &GeometryIndex 415
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670886478491575e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 415
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670886478491575e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856133011661342e+01
   &eCorr [&Type "Double"]      -3.8566735551171214e+00
   &eXC [&Type "Double"]      -9.2712806566778468e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 415
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3951789999999993e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.1522183868000002e+02
$End
$SCF_Timings
   &GeometryIndex 415
   &TOTAL [&Type "Double"]       1.1818493000000000e+01
   &PREP [&Type "Double"]       2.2209360000000000e+00
   &FOCK [&Type "Double"]       9.1142579999999995e+00
   &DENS [&Type "Double"]       1.0760400000000025e-01
   &ETOT [&Type "Double"]       7.9613000000001044e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       5.0635999999999015e-02
   &DIIS [&Type "Double"]       6.5564000000000178e-02
   &SOSCF [&Type "Double"]       3.5734900000000192e-01
   &XC [&Type "Double"]       2.1837980000000012e+00
   &FOCKSTART [&Type "Double"]       3.3332000000000139e-02
   &SOLV [&Type "Double"]       7.2263799999999723e-01
   &SOLV_INIT [&Type "Double"]       1.1854100000000023e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.0198400000001229e-01
   &INT_DENS [&Type "Double"]       9.9306999999994261e-02
   &INT_DENSIO [&Type "Double"]       2.5642273599999999e+03
   &INT_FUNC [&Type "Double"]       8.7759999999983407e-03
   &INT_POT [&Type "Double"]       1.0598300000001082e-01
   &INT_POTIO [&Type "Double"]       3.2149999999884216e-03
   &INT_SUM [&Type "Double"]       9.6600000000002240e-04
   &SPLITRIJ [&Type "Double"]       7.7818199999999926e-01
   &COSX [&Type "Double"]       6.2030349999999990e+00
$End
$VdW_Correction
   &GeometryIndex 415
   &vdW [&Type "Double"]      -3.5579898139496899e-02
$End
$Single_Point_Data
   &GeometryIndex 415
   &FinalEnergy [&Type "Double"]      -1.9671242277472970e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 415
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.5855451589649366e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2872899698245844e-05
1                                     -7.1584094477567426e-06
2                                      1.6949963795368753e-05
3                                      3.9289025427952139e-05
4                                      3.7036741964613883e-05
5                                      2.9491362713419446e-05
6                                     -1.6342586474356102e-04
7                                      1.3837251004374977e-04
8                                     -1.3227059492287407e-04
9                                      8.6842754095869631e-05
10                                     2.4756989518913495e-05
11                                    -2.4666872451870958e-05
12                                    -8.4393852164800574e-06
13                                    -2.2403353014583869e-05
14                                     1.4729932493231016e-05
15                                     1.1550163653798070e-05
16                                    -2.8683730335743538e-06
17                                     4.1914370850544574e-06
18                                     1.4398489327354129e-06
19                                    -4.3535217981072627e-06
20                                     1.0060738830249918e-05
21                                     6.9702140440386742e-06
22                                    -8.2908092677584004e-06
23                                     3.9077070353972179e-06
24                                    -1.7547375232868838e-05
25                                    -5.1119517940563563e-06
26                                     1.1975375248581834e-06
27                                    -1.0401875867250781e-05
28                                    -3.0553182145133127e-05
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30                                     2.5780853869175426e-05
31                                    -7.7487646338235644e-06
32                                    -5.0383140346359028e-06
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34                                     8.4601338308492695e-03
35                                     1.4720493476567597e-02
36                                     3.9498096003090120e-04
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38                                     2.7404419588322433e-04
39                                    -6.6440217572386506e-05
40                                    -2.2576155954726545e-05
41                                    -2.3505629691436200e-05
42                                    -6.2896013069278816e-05
43                                     3.2482907306969266e-05
44                                    -4.3908152972440813e-05
45                                    -2.6761032917373926e-04
46                                    -4.9407508011086875e-05
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48                                     6.6446599476533844e-03
49                                    -8.6248957303411474e-03
50                                    -1.4846735305532269e-02
51                                    -2.1256781594898924e-04
52                                     7.4285670827752787e-05
53                                    -4.5119051855588982e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 416
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.663986766090    3.578146219590    3.201135846779
              C     -3.510610679253    4.992425771538    2.695433438610
              C     -1.191987479318    4.301495710350    3.746075235835
              C     -1.048690800785    2.163208829416    5.289011287901
              C     -3.201552056648    0.754852367025    5.790883089947
              C     -5.514212887204    1.459970327279    4.749391873926
              H     -7.456970939311    4.133510262097    2.389303005426
              H     -7.190478440524    0.355334017933    5.140325540624
              H     -3.626288376467    6.644850821766    1.493328315110
              H      0.746935278657    1.569962335100    6.074849891413
              H     -3.076003071332   -0.901465582099    6.983812826668
              C      1.045489165739    5.887800762613    3.214819337710
              N      2.813345782959    6.307002748586    5.219634113783
              H      2.372600653909    5.458061089806    6.874198736651
              H      3.305677234243    8.137906379472    5.460340980709
              H      0.640051408813    7.583307687029    2.147925042467
              H      2.146889250912    4.432383108577    0.698459213158
              Cu     4.641686683261    4.260069741932    2.366060861605
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 416
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1051999370437926e-01
1                                     -2.2180480364423261e-01
2                                      2.0290041425306882e-02
3                                     -1.9039193383813036e-01
4                                     -1.3729127693445697e-01
5                                     -1.2768215800205684e-01
6                                      1.4870777211229358e-01
7                                      1.4990689745603469e-01
8                                      1.4734398349526145e-01
9                                      1.5266597135818571e-01
10                                     1.4765737604897611e-01
11                                     2.6638866024488905e-01
12                                    -4.9653771113326428e-01
13                                     2.8529146970400321e-01
14                                     2.8746787370453863e-01
15                                     2.0538078077276278e-01
16                                    -4.7517233681914739e-02
17                                     5.2064428461635970e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 416
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2492536737515270e-01
1                                     -9.0782525315927565e-02
2                                     -1.5906925930576499e-01
3                                     -9.7451104746927086e-02
4                                     -1.2537603727280189e-01
5                                     -1.1961270414485270e-01
6                                      1.5387397551952242e-01
7                                      1.5335304330557398e-01
8                                      1.5779594662786234e-01
9                                      1.5928655522441182e-01
10                                     1.5363058629879212e-01
11                                    -1.7340306867830080e-01
12                                     1.8254448291355807e-02
13                                     1.9424749095678140e-01
14                                     1.9983106568356979e-01
15                                     1.6643243403067476e-01
16                                     9.9552034899832775e-02
17                                     4.3436248600152183e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 416
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4182497665458094e+00
1                                      1.3880296015958515e+00
2                                      9.7134433304303458e-01
3                                      1.3649932634161381e+00
4                                      9.6788169968159765e-01
5                                      1.2962806170222774e+00
6                                      1.0515381666987200e+00
7                                      1.4471805527454844e+00
8                                      9.6587260113989348e-01
9                                      1.3784821929297117e+00
10                                     9.7000619849073555e-01
11                                     9.6634261565765389e-01
12                                     9.1163206356912030e-01
13                                     9.7016781737692526e-01
14                                     3.3661254956163478e-01
15                                     3.3981045227651996e-01
16                                     9.0152594922307294e-01
17                                     9.0158053365972601e-01
18                                     3.2045742655836174e-01
19                                     5.0677062326780964e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1105199937043775e+00
1                                      6.2218048036442291e+00
2                                      5.9797099585746949e+00
3                                      6.1903919338381304e+00
4                                      6.1372912769344525e+00
5                                      6.1276821580020595e+00
6                                      8.5129222788770675e-01
7                                      8.5009310254396486e-01
8                                      8.5265601650473832e-01
9                                      8.4733402864181351e-01
10                                     8.5234262395102434e-01
11                                     5.7336113397551172e+00
12                                     7.4965377111332607e+00
13                                     7.1470853029599701e-01
14                                     7.1253212629546137e-01
15                                     7.9461921922723766e-01
16                                     1.0475172336819147e+00
17                                     2.8479355715383662e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1051999370437748e-01
1                                     -2.2180480364422905e-01
2                                      2.0290041425305105e-02
3                                     -1.9039193383813036e-01
4                                     -1.3729127693445253e-01
5                                     -1.2768215800205951e-01
6                                      1.4870777211229325e-01
7                                      1.4990689745603514e-01
8                                      1.4734398349526168e-01
9                                      1.5266597135818649e-01
10                                     1.4765737604897566e-01
11                                     2.6638866024488284e-01
12                                    -4.9653771113326073e-01
13                                     2.8529146970400299e-01
14                                     2.8746787370453863e-01
15                                     2.0538078077276234e-01
16                                    -4.7517233681914739e-02
17                                     5.2064428461633838e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8667260683283970e+00
1                                      3.9736183179841165e+00
2                                      3.8342691855498412e+00
3                                      3.8797930345009037e+00
4                                      3.9126775304262171e+00
5                                      3.8900419769061205e+00
6                                      9.6418240248309361e-01
7                                      9.6342086978563535e-01
8                                      9.6959317550011281e-01
9                                      9.7492544764325473e-01
10                                     9.6607704083504697e-01
11                                     3.6123443719494333e+00
12                                     3.1504267243829389e+00
13                                     9.3168989942880698e-01
14                                     9.2731373722673571e-01
15                                     9.4544456135972332e-01
16                                     1.0089723378425202e+00
17                                     1.3053329769013544e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8667260683283118e+00
1                                      3.9736183179840969e+00
2                                      3.8342691855498989e+00
3                                      3.8797930345007314e+00
4                                      3.9126775304261940e+00
5                                      3.8900419769060282e+00
6                                      9.6418240248307774e-01
7                                      9.6342086978563479e-01
8                                      9.6959317550010504e-01
9                                      9.7492544764320743e-01
10                                     9.6607704083504642e-01
11                                     3.6123443719495576e+00
12                                     3.1504267243829052e+00
13                                     9.3168989942880898e-01
14                                     9.2731373722672039e-01
15                                     9.4544456135974331e-01
16                                     1.0089723378425317e+00
17                                     1.3053329769013331e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 416
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670886521978366e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 416
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670886521978366e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856293165163720e+01
   &eCorr [&Type "Double"]      -3.8566778257871750e+00
   &eXC [&Type "Double"]      -9.2712970990950893e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 416
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3945981999999997e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.1516529285100000e+02
$End
$SCF_Timings
   &GeometryIndex 416
   &TOTAL [&Type "Double"]       1.3053820000000000e+01
   &PREP [&Type "Double"]       2.2254319999999996e+00
   &FOCK [&Type "Double"]       1.1327964999999997e+01
   &DENS [&Type "Double"]       1.0816299999999934e-01
   &ETOT [&Type "Double"]       7.0509999999998296e-02
   &POP [&Type "Double"]       1.2809249999999999e+00
   &TRAFO [&Type "Double"]       4.2633000000000365e-02
   &DIIS [&Type "Double"]       5.8695000000000164e-02
   &SOSCF [&Type "Double"]       3.4789900000000129e-01
   &XC [&Type "Double"]       2.7317060000000004e+00
   &FOCKSTART [&Type "Double"]       4.8906000000001004e-02
   &SOLV [&Type "Double"]       6.6750800000000288e-01
   &SOLV_INIT [&Type "Double"]       1.1752399999999974e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.3866999999998573e-02
   &INT_DENS [&Type "Double"]       7.3227000000012143e-02
   &INT_DENSIO [&Type "Double"]       2.9498880349999995e+03
   &INT_FUNC [&Type "Double"]       7.0650000000074265e-03
   &INT_POT [&Type "Double"]       6.7741999999976876e-02
   &INT_POTIO [&Type "Double"]       3.5320000000065299e-03
   &INT_SUM [&Type "Double"]       3.5529999999974748e-03
   &SPLITRIJ [&Type "Double"]       1.5768929999999983e+00
   &COSX [&Type "Double"]       6.4743990000000000e+00
$End
$VdW_Correction
   &GeometryIndex 416
   &vdW [&Type "Double"]      -3.5581403086741153e-02
$End
$Single_Point_Data
   &GeometryIndex 416
   &FinalEnergy [&Type "Double"]      -1.9671242336009234e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 416
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5833571263246857e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2019328978298184e+01
1                                      1.0165583456484397e+00
2                                     -5.5663226617255326e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9702254261826649e+01
1                                      7.6701121677650530e-02
2                                      5.8975062022627540e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3170747164715344e+00
1                                      1.0932594673260903e+00
2                                      3.3118354053722143e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 417
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.662969897394    3.577447930740    3.199483978405
              C     -3.509275506977    4.990963783668    2.693001167042
              C     -1.190799595460    4.300068830881    3.743991432364
              C     -1.047984061466    2.162598267866    5.288103696837
              C     -3.201162251930    0.755003180864    5.790752541363
              C     -5.513667889355    1.460077678620    4.748887624472
              H     -7.455833570478    4.132781335003    2.387364045662
              H     -7.190182407680    0.356035391204    5.140432256021
              H     -3.624586807998    6.642767285120    1.490006398688
              H      0.747509640241    1.569377257669    6.074264019435
              H     -3.075983917796   -0.900691014153    6.984587335582
              C      1.047025328100    5.885601480872    3.211896013007
              N      2.816060329002    6.305945294483    5.218392312623
              H      2.375978530025    5.458158945352    6.873726412834
              H      3.309319552958    8.136702317202    5.458316708135
              H      0.642141623632    7.580705106904    2.144150247291
              H      2.127991936781    4.447350318849    0.723364705127
              Cu     4.638312927357    4.257929206868    2.364267743433
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 417
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1067110819855852e-01
1                                     -2.2226947767397132e-01
2                                      1.9341000947178166e-02
3                                     -1.9069912497480068e-01
4                                     -1.3748838966480026e-01
5                                     -1.2826073696977147e-01
6                                      1.4851087095326787e-01
7                                      1.4967869955573343e-01
8                                      1.4706396688687173e-01
9                                      1.5242336803722134e-01
10                                     1.4748718645160419e-01
11                                     2.6382329693987927e-01
12                                    -4.9913258632803892e-01
13                                     2.8503980030229237e-01
14                                     2.8711033349131143e-01
15                                     2.0512126879267134e-01
16                                    -4.1518036442701689e-02
17                                     5.2443966789516594e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 417
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2520488762478266e-01
1                                     -9.1358324774553523e-02
2                                     -1.5921711148389051e-01
3                                     -9.7964642444188677e-02
4                                     -1.2567684374589305e-01
5                                     -1.2027710822781934e-01
6                                      1.5378417775280062e-01
7                                      1.5324346991427529e-01
8                                      1.5766923907724528e-01
9                                      1.5920299793555925e-01
10                                     1.5355064665625395e-01
11                                    -1.7690139424590789e-01
12                                     1.6597269390349112e-02
13                                     1.9394917322173122e-01
14                                     1.9946989926639369e-01
15                                     1.6625289905426466e-01
16                                     1.0594651378298947e-01
17                                     4.3693402649568469e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 417
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4183107455730795e+00
1                                      1.3882042308127049e+00
2                                      9.7143673551117427e-01
3                                      1.3659398239307790e+00
4                                      9.6799426830563196e-01
5                                      1.2970513779676072e+00
6                                      1.0499747567590740e+00
7                                      1.4467695445683564e+00
8                                      9.6601568000379112e-01
9                                      1.3789269158653954e+00
10                                     9.7007515360259688e-01
11                                     9.6644137104793626e-01
12                                     9.0831523554848248e-01
13                                     9.7074804574043494e-01
14                                     3.4806031884021471e-01
15                                     3.3852664829493168e-01
16                                     9.0182464483313474e-01
17                                     9.0193661695462490e-01
18                                     3.2107334492999245e-01
19                                     4.9734116102561204e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1106711081985603e+00
1                                      6.2222694776739704e+00
2                                      5.9806589990528236e+00
3                                      6.1906991249748033e+00
4                                      6.1374883896648003e+00
5                                      6.1282607369697706e+00
6                                      8.5148912904673235e-01
7                                      8.5032130044426646e-01
8                                      8.5293603311312860e-01
9                                      8.4757663196277866e-01
10                                     8.5251281354839581e-01
11                                     5.7361767030601243e+00
12                                     7.4991325863280407e+00
13                                     7.1496019969770797e-01
14                                     7.1288966650868835e-01
15                                     7.9487873120732910e-01
16                                     1.0415180364427017e+00
17                                     2.8475560332104855e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1067110819856030e-01
1                                     -2.2226947767397043e-01
2                                      1.9341000947176390e-02
3                                     -1.9069912497480335e-01
4                                     -1.3748838966480026e-01
5                                     -1.2826073696977058e-01
6                                      1.4851087095326765e-01
7                                      1.4967869955573354e-01
8                                      1.4706396688687140e-01
9                                      1.5242336803722134e-01
10                                     1.4748718645160419e-01
11                                     2.6382329693987572e-01
12                                    -4.9913258632804069e-01
13                                     2.8503980030229203e-01
14                                     2.8711033349131165e-01
15                                     2.0512126879267090e-01
16                                    -4.1518036442701689e-02
17                                     5.2443966789514462e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8669615771852559e+00
1                                      3.9739713770104022e+00
2                                      3.8337754546289000e+00
3                                      3.8796227484388819e+00
4                                      3.9127744631912558e+00
5                                      3.8900324778102657e+00
6                                      9.6421085569114517e-01
7                                      9.6346933230436294e-01
8                                      9.6968552950418163e-01
9                                      9.7507849756326626e-01
10                                     9.6610390747150210e-01
11                                     3.6174992348367532e+00
12                                     3.1469191574221647e+00
13                                     9.3182372048351159e-01
14                                     9.2744756762274605e-01
15                                     9.4541554963599683e-01
16                                     1.0089905322149186e+00
17                                     1.2932742490124411e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8669615771853501e+00
1                                      3.9739713770104101e+00
2                                      3.8337754546286469e+00
3                                      3.8796227484386812e+00
4                                      3.9127744631911909e+00
5                                      3.8900324778102622e+00
6                                      9.6421085569115028e-01
7                                      9.6346933230435483e-01
8                                      9.6968552950418307e-01
9                                      9.7507849756321008e-01
10                                     9.6610390747148844e-01
11                                     3.6174992348365160e+00
12                                     3.1469191574219835e+00
13                                     9.3182372048349094e-01
14                                     9.2744756762273384e-01
15                                     9.4541554963594965e-01
16                                     1.0089905322148969e+00
17                                     1.2932742490123843e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 417
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893508842066e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 417
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
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0                                     -1.9670892237793369e+03
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                                                         0

0                                                        1
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$DFT_Energy
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51                                    -3.7676125715193276e-04
52                                     4.5546912020105359e-05
53                                    -1.6657428930813361e-04
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              H      0.636404247909    7.569953883187    2.124017411226
              H      2.181653233358    4.416207387633    0.741212086120
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$SCF_Energy
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                                                         0

0                                     -1.9670896067832462e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$End
$Single_Point_Data
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                                                         0

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12                                    -2.3182479902026466e-05
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15                                     5.3864859236472593e-06
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23                                     1.2065005440762072e-05
24                                    -1.4754786170082906e-05
25                                    -5.6807999363405696e-06
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              H      3.281647157994    8.144409169763    5.449233648688
              H      0.638164742407    7.574491937684    2.128135580359
              H      2.167378539225    4.424196999916    0.738981982537
              Cu     4.700717445108    4.256917293604    2.404305998512
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$SCF_Energy
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                                                         0

0                                     -1.9670894565973442e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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                                                         0

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$Geometry
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0                                     -1.9670894680649853e+03
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$SCF_Nuc_Gradient
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13                                    -6.2935942995458703e-06
14                                     1.2749959765690123e-05
15                                    -1.8027216172771302e-06
16                                     2.8821479973783917e-05
17                                    -2.6873006831498364e-05
18                                    -3.1000972064325403e-06
19                                    -4.7904627187664740e-06
20                                     6.7228677167871975e-06
21                                     1.5540206524222559e-06
22                                    -4.8466505467134504e-06
23                                     2.7240691002080957e-06
24                                    -1.3594013830261554e-05
25                                    -3.7137417383930878e-06
26                                     5.1413752810810696e-06
27                                     2.2431084518306947e-05
28                                     2.7373944554862572e-05
29                                    -1.9143424225818973e-05
30                                     6.7621533712060202e-06
31                                    -3.2610883236208863e-06
32                                    -1.8469117967749192e-06
33                                    -8.0771825056833307e-03
34                                     1.0539040146783009e-02
35                                     1.7875145895461589e-02
36                                     2.0593230490411111e-04
37                                    -1.2804585461588812e-04
38                                    -1.2872808394421217e-04
39                                    -6.5001816206774419e-05
40                                     1.2880703893418296e-05
41                                     1.8685495849117355e-06
42                                    -6.7658834172813976e-05
43                                     3.2941402860015294e-05
44                                     6.7364178877355623e-06
45                                    -3.2076609577286566e-05
46                                    -8.1105343613521903e-05
47                                    -8.3754965604360750e-05
48                                     8.0847217567362184e-03
49                                    -1.0453157037832103e-02
50                                    -1.7728947733096054e-02
51                                    -1.3559274671239799e-04
52                                     7.2561356796056606e-05
53                                     7.6110399434149278e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 426
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.671386592510    3.583639871638    3.211476855859
              C     -3.518003509039    4.995130533286    2.697374708758
              C     -1.195357097308    4.298722815958    3.735205439497
              C     -1.048026729015    2.157372020891    5.273465961231
              C     -3.200825335915    0.752077216989    5.784293156331
              C     -5.517594623525    1.462983401137    4.755831394007
              H     -7.467492014801    4.143539395785    2.409690706074
              H     -7.193861046269    0.360881279069    5.153856069816
              H     -3.637091492430    6.650446452785    1.499554120316
              H      0.751081149025    1.560891782751    6.048892582505
              H     -3.072443324750   -0.906198155031    6.974228335180
              C      1.044287264510    5.880532623233    3.196386416902
              N      2.813621766923    6.304756656944    5.208083739898
              H      2.354977166516    5.464418744080    6.862576579371
              H      3.280843074878    8.141896186568    5.453740382067
              H      0.637648251739    7.578264924716    2.132924719270
              H      2.170039706011    4.428112425428    0.736101873893
              Cu     4.701477347520    4.261354421785    2.401305597345
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 426
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1017567813797680e-01
1                                     -2.2426991996539591e-01
2                                      1.4293659378632917e-02
3                                     -1.8765378038122549e-01
4                                     -1.3687761976872714e-01
5                                     -1.2825121445149090e-01
6                                      1.4858322324343154e-01
7                                      1.4977934838827944e-01
8                                      1.4714327632309199e-01
9                                      1.5258140318191249e-01
10                                     1.4753265722938724e-01
11                                     2.7129398312288888e-01
12                                    -5.0411068069673348e-01
13                                     2.8423581155668742e-01
14                                     2.8633347075686466e-01
15                                     2.0599837140881283e-01
16                                    -4.0378286739948477e-02
17                                     5.2394197555135946e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 426
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2514473799429471e-01
1                                     -9.1338026519160564e-02
2                                     -1.5996942335177078e-01
3                                     -9.7978929063476272e-02
4                                     -1.2558970719579765e-01
5                                     -1.1996264856291905e-01
6                                      1.5380329156611883e-01
7                                      1.5328924761465723e-01
8                                      1.5765347298394849e-01
9                                      1.5923860766848741e-01
10                                     1.5356319904377802e-01
11                                    -1.7195476234329021e-01
12                                     1.4026120364967198e-02
13                                     1.9366961387916537e-01
14                                     1.9919294641387009e-01
15                                     1.6566760438000017e-01
16                                     1.0786274806291818e-01
17                                     4.3397138305268257e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 426
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4177041001198458e+00
1                                      1.3881993055570199e+00
2                                      9.7137602255673816e-01
3                                      1.3666006556445247e+00
4                                      9.6798317589078620e-01
5                                      1.2963213791728352e+00
6                                      1.0546777508509344e+00
7                                      1.4467428765167691e+00
8                                      9.6564591612370410e-01
9                                      1.3785479226141253e+00
10                                     9.7006546457383824e-01
11                                     9.6640652175115394e-01
12                                     8.9735290385195610e-01
13                                     9.6840728520474861e-01
14                                     3.5800838249419809e-01
15                                     3.1870080060482298e-01
16                                     9.0232366408873466e-01
17                                     9.0230171817058935e-01
18                                     3.2775393943900483e-01
19                                     4.8091262596897144e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1101756781379839e+00
1                                      6.2242699199653879e+00
2                                      5.9857063406213680e+00
3                                      6.1876537803812255e+00
4                                      6.1368776197687245e+00
5                                      6.1282512144514962e+00
6                                      8.5141677675656835e-01
7                                      8.5022065161172056e-01
8                                      8.5285672367690801e-01
9                                      8.4741859681808718e-01
10                                     8.5246734277061287e-01
11                                     5.7287060168771129e+00
12                                     7.5041106806967317e+00
13                                     7.1576418844331269e-01
14                                     7.1366652924313534e-01
15                                     7.9400162859118795e-01
16                                     1.0403782867399485e+00
17                                     2.8476058024448601e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1017567813798390e-01
1                                     -2.2426991996538792e-01
2                                      1.4293659378632029e-02
3                                     -1.8765378038122549e-01
4                                     -1.3687761976872448e-01
5                                     -1.2825121445149623e-01
6                                      1.4858322324343165e-01
7                                      1.4977934838827944e-01
8                                      1.4714327632309199e-01
9                                      1.5258140318191282e-01
10                                     1.4753265722938713e-01
11                                     2.7129398312288711e-01
12                                    -5.0411068069673171e-01
13                                     2.8423581155668731e-01
14                                     2.8633347075686466e-01
15                                     2.0599837140881205e-01
16                                    -4.0378286739948477e-02
17                                     5.2394197555139854e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8660741536769425e+00
1                                      3.9748994336449694e+00
2                                      3.8493986214809457e+00
3                                      3.8744975042599243e+00
4                                      3.9120921964075297e+00
5                                      3.8902718840682198e+00
6                                      9.6418514073564665e-01
7                                      9.6346192520518081e-01
8                                      9.6973635316564943e-01
9                                      9.7513365688585463e-01
10                                     9.6608014579493762e-01
11                                     3.5957394552281077e+00
12                                     3.1405413904688437e+00
13                                     9.3224177939341202e-01
14                                     9.2793188074983290e-01
15                                     9.4254600965181246e-01
16                                     1.0066317319504006e+00
17                                     1.2648700353840070e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8660741536768386e+00
1                                      3.9748994336452474e+00
2                                      3.8493986214809217e+00
3                                      3.8744975042599803e+00
4                                      3.9120921964077260e+00
5                                      3.8902718840680359e+00
6                                      9.6418514073559236e-01
7                                      9.6346192520514062e-01
8                                      9.6973635316569418e-01
9                                      9.7513365688586939e-01
10                                     9.6608014579495749e-01
11                                     3.5957394552281157e+00
12                                     3.1405413904688579e+00
13                                     9.3224177939341202e-01
14                                     9.2793188074983746e-01
15                                     9.4254600965184010e-01
16                                     1.0066317319503892e+00
17                                     1.2648700353840212e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 426
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670894448485042e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 426
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670894448485042e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8857405653848488e+01
   &eCorr [&Type "Double"]      -3.8565196376303588e+00
   &eXC [&Type "Double"]      -9.2713925291478844e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 426
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3750259000000002e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1578247628800000e+02
$End
$SCF_Timings
   &GeometryIndex 426
   &TOTAL [&Type "Double"]       7.7395040000000002e+00
   &PREP [&Type "Double"]       2.2395269999999998e+00
   &FOCK [&Type "Double"]       6.1566829999999992e+00
   &DENS [&Type "Double"]       6.7829000000000583e-02
   &ETOT [&Type "Double"]       4.5478000000000129e-02
   &POP [&Type "Double"]       1.7127059999999990e+00
   &TRAFO [&Type "Double"]       4.7540000000001470e-02
   &DIIS [&Type "Double"]       6.4014999999999933e-02
   &SOSCF [&Type "Double"]       1.9933699999999854e-01
   &XC [&Type "Double"]       1.6271390000000006e+00
   &FOCKSTART [&Type "Double"]       2.7038999999999369e-02
   &SOLV [&Type "Double"]       5.1874600000000104e-01
   &SOLV_INIT [&Type "Double"]       1.3360099999999986e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.8396000000003898e-02
   &INT_DENS [&Type "Double"]       6.4276000000002220e-02
   &INT_DENSIO [&Type "Double"]       1.2991966119999997e+03
   &INT_FUNC [&Type "Double"]       6.5090000000052051e-03
   &INT_POT [&Type "Double"]       6.9554999999995371e-02
   &INT_POTIO [&Type "Double"]       2.6200000000029533e-03
   &INT_SUM [&Type "Double"]       1.3959999999992867e-03
   &SPLITRIJ [&Type "Double"]       5.5902600000000069e-01
   &COSX [&Type "Double"]       4.1826089999999985e+00
$End
$VdW_Correction
   &GeometryIndex 426
   &vdW [&Type "Double"]      -3.5536363002216416e-02
$End
$Single_Point_Data
   &GeometryIndex 426
   &FinalEnergy [&Type "Double"]      -1.9671249812115063e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 426
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5767970248151926e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2240713190062113e+01
1                                      1.0069382061782155e+00
2                                     -5.5000133655143433e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9921103989069650e+01
1                                      7.7649253380656091e-02
2                                      5.7880517385398278e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3196092009924634e+00
1                                      1.0845874595588716e+00
2                                      2.8803837302548452e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 427
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.670373879303    3.582960168543    3.209860839987
              C     -3.516676905450    4.993686282486    2.694974369950
              C     -1.194171856883    4.297298969055    3.733135499752
              C     -1.047312407528    2.156750904814    5.272558802953
              C     -3.200423497109    0.752218637476    5.784166847794
              C     -5.517043417710    1.463095942045    4.755348990936
              H     -7.466363325327    4.142840427673    2.407801435199
              H     -7.193555295570    0.361588834001    5.153987493131
              H     -3.635406294241    6.648391861201    1.496274675627
              H      0.751667766106    1.560284813948    6.048292600387
              H     -3.072404145397   -0.905443151335    6.974996234070
              C      1.045815865556    5.878336054508    3.193475205303
              N      2.816291983293    6.303681134367    5.206831075333
              H      2.358293118723    5.464481113922    6.862080870271
              H      3.284460758068    8.140678549689    5.451748503265
              H      0.639727749703    7.575676111376    2.129176672144
              H      2.151213552366    4.443136124737    0.760894364260
              Cu     4.698154192263    4.259159819505    2.399384157959
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 427
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1030617028955536e-01
1                                     -2.2479506223594203e-01
2                                      1.3275353944209201e-02
3                                     -1.8795321387301556e-01
4                                     -1.3714778217661205e-01
5                                     -1.2881406840189058e-01
6                                      1.4839087057305678e-01
7                                      1.4955564922894826e-01
8                                      1.4686201926680131e-01
9                                      1.5233498286295255e-01
10                                     1.4734927888546512e-01
11                                     2.6896058170168047e-01
12                                    -5.0667677122903942e-01
13                                     2.8398642195132129e-01
14                                     2.8598088373313058e-01
15                                     2.0565706988384935e-01
16                                    -3.4213848814410364e-02
17                                     5.2755380498969018e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 427
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2543021687624201e-01
1                                     -9.1921173634325726e-02
2                                     -1.6009531623972340e-01
3                                     -9.8495365514481570e-02
4                                     -1.2589852096479248e-01
5                                     -1.2063503374923812e-01
6                                      1.5371232343297825e-01
7                                      1.5317893688738737e-01
8                                      1.5752397538156149e-01
9                                      1.5915202532536066e-01
10                                     1.5348241583592404e-01
11                                    -1.7555292775212195e-01
12                                     1.2465785094622817e-02
13                                     1.9337782419562632e-01
14                                     1.9883914287386251e-01
15                                     1.6548521900461521e-01
16                                     1.1415791959233523e-01
17                                     4.3665298710731193e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 427
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4177854431536994e+00
1                                      1.3883778244814353e+00
2                                      9.7144958326003228e-01
3                                      1.3675534759060342e+00
4                                      9.6809706272534157e-01
5                                      1.2971150168077399e+00
6                                      1.0532107333093939e+00
7                                      1.4463261839849222e+00
8                                      9.6577324134181186e-01
9                                      1.3789756644300213e+00
10                                     9.7016791672403668e-01
11                                     9.6649405935807586e-01
12                                     8.9401733702862518e-01
13                                     9.6897342475313175e-01
14                                     3.6955397372231030e-01
15                                     3.1718782079727964e-01
16                                     9.0262202485268328e-01
17                                     9.0266054802480444e-01
18                                     3.2874367860530657e-01
19                                     4.7143689465004945e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1103061702895554e+00
1                                      6.2247950622359447e+00
2                                      5.9867246460557899e+00
3                                      6.1879532138730111e+00
4                                      6.1371477821766138e+00
5                                      6.1288140684018870e+00
6                                      8.5160912942694311e-01
7                                      8.5044435077105174e-01
8                                      8.5313798073319891e-01
9                                      8.4766501713704723e-01
10                                     8.5265072111453444e-01
11                                     5.7310394182983186e+00
12                                     7.5066767712290421e+00
13                                     7.1601357804867871e-01
14                                     7.1401911626686920e-01
15                                     7.9434293011615043e-01
16                                     1.0342138488144101e+00
17                                     2.8472446195010299e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1030617028955536e-01
1                                     -2.2479506223594470e-01
2                                      1.3275353944210089e-02
3                                     -1.8795321387301112e-01
4                                     -1.3714778217661383e-01
5                                     -1.2881406840188703e-01
6                                      1.4839087057305689e-01
7                                      1.4955564922894826e-01
8                                      1.4686201926680109e-01
9                                      1.5233498286295277e-01
10                                     1.4734927888546556e-01
11                                     2.6896058170168136e-01
12                                    -5.0667677122904209e-01
13                                     2.8398642195132129e-01
14                                     2.8598088373313080e-01
15                                     2.0565706988384957e-01
16                                    -3.4213848814410142e-02
17                                     5.2755380498970084e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8663174931887578e+00
1                                      3.9752220992256539e+00
2                                      3.8490109556383159e+00
3                                      3.8743143252830112e+00
4                                      3.9122180952377672e+00
5                                      3.8902309441137231e+00
6                                      9.6421562124965510e-01
7                                      9.6350978421550781e-01
8                                      9.6983928250308327e-01
9                                      9.7529307739039617e-01
10                                     9.6611208140308236e-01
11                                     3.6008211612780894e+00
12                                     3.1373094012017102e+00
13                                     9.3237257920842476e-01
14                                     9.2806256961118683e-01
15                                     9.4254406062165097e-01
16                                     1.0064727429998683e+00
17                                     1.2529176167343721e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8663174931886264e+00
1                                      3.9752220992251948e+00
2                                      3.8490109556381551e+00
3                                      3.8743143252827510e+00
4                                      3.9122180952378365e+00
5                                      3.8902309441135738e+00
6                                      9.6421562124965221e-01
7                                      9.6350978421546396e-01
8                                      9.6983928250302642e-01
9                                      9.7529307739034521e-01
10                                     9.6611208140313853e-01
11                                     3.6008211612780645e+00
12                                     3.1373094012017102e+00
13                                     9.3237257920842032e-01
14                                     9.2806256961120037e-01
15                                     9.4254406062165053e-01
16                                     1.0064727429998608e+00
17                                     1.2529176167342584e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 427
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670903057788605e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 427
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670903057788605e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859899019742642e+01
   &eCorr [&Type "Double"]      -3.8567457230124584e+00
   &eXC [&Type "Double"]      -9.2716644742755093e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 427
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3862156000000002e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.1562218688500002e+02
$End
$SCF_Timings
   &GeometryIndex 427
   &TOTAL [&Type "Double"]       1.9860469000000002e+01
   &PREP [&Type "Double"]       2.9553490000000000e+00
   &FOCK [&Type "Double"]       1.7674810000000001e+01
   &DENS [&Type "Double"]       1.9641999999999982e-01
   &ETOT [&Type "Double"]       9.9531000000001590e-02
   &POP [&Type "Double"]       1.3056890000000010e+00
   &TRAFO [&Type "Double"]       4.2753000000001151e-02
   &DIIS [&Type "Double"]       6.2168000000000667e-02
   &SOSCF [&Type "Double"]       6.4272900000000099e-01
   &XC [&Type "Double"]       7.6721839999999988e+00
   &FOCKSTART [&Type "Double"]       3.8554000000001754e-02
   &SOLV [&Type "Double"]       8.8568599999999975e-01
   &SOLV_INIT [&Type "Double"]       8.6931500000000006e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.9999999976150207e-06
   &INT_BF [&Type "Double"]       9.9239000000016730e-02
   &INT_DENS [&Type "Double"]       1.0076399999998653e-01
   &INT_DENSIO [&Type "Double"]       6.3081230470000010e+03
   &INT_FUNC [&Type "Double"]       9.0979999999802885e-03
   &INT_POT [&Type "Double"]       9.8930999999989666e-02
   &INT_POTIO [&Type "Double"]       5.7810000000060313e-03
   &INT_SUM [&Type "Double"]       4.0119999999994604e-03
   &SPLITRIJ [&Type "Double"]       1.0450909999999936e+00
   &COSX [&Type "Double"]       7.7403219999999955e+00
$End
$VdW_Correction
   &GeometryIndex 427
   &vdW [&Type "Double"]      -3.5546824287486387e-02
$End
$Single_Point_Data
   &GeometryIndex 427
   &FinalEnergy [&Type "Double"]      -1.9671258526031479e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 427
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.3417844416772896e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2251431759055986e-05
1                                      4.9980577312907446e-05
2                                      6.3169073906724048e-05
3                                     -2.0592755602922728e-05
4                                      7.1430541893456010e-05
5                                     -1.4054925097637159e-04
6                                      7.5194960333706175e-04
7                                     -1.4918591910844615e-04
8                                     -4.5435985262194851e-04
9                                     -8.6145699417257545e-05
10                                    -1.7393128811126266e-04
11                                     1.1416443457406135e-04
12                                     1.3866796812631797e-04
13                                     2.6081354324843998e-05
14                                     5.0016331059144972e-05
15                                    -6.9016806872121287e-06
16                                     5.0800606417277005e-05
17                                    -3.1664844708482646e-05
18                                     9.9662209769704247e-06
19                                     2.7531186865957947e-06
20                                     1.5331626970721128e-05
21                                     8.5201230665980972e-06
22                                    -1.1062116627249250e-05
23                                    -7.9246646507564301e-06
24                                    -8.5703421373237154e-06
25                                    -1.5691485511236977e-05
26                                    -1.4283538502973440e-05
27                                     1.3178659945570659e-05
28                                     3.4723716269114508e-06
29                                    -4.4559931972372598e-05
30                                     7.5705073293609288e-06
31                                     9.2026990074423531e-07
32                                    -6.6955535800311832e-06
33                                    -8.2092114337435629e-03
34                                     1.0966442010818967e-02
35                                     1.9752687219534586e-02
36                                    -4.2373932800420080e-04
37                                     3.1165666022459342e-05
38                                    -1.2122668623821653e-04
39                                     1.0909003767529173e-04
40                                    -2.0034770278107213e-05
41                                     8.6000812144196922e-05
42                                     1.3582182965538075e-04
43                                     4.2208010006435310e-05
44                                     1.9046895142475707e-05
45                                     3.9206874081135326e-04
46                                    -3.5909532950200888e-04
47                                    -5.2588549838952217e-04
48                                     8.7538120064530600e-03
49                                    -1.0906216682380723e-02
50                                    -1.8411201554525847e-02
51                                    -1.5532332271559423e-03
52                                     3.8996279111132200e-04
53                                    -3.4206503660636108e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 428
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.671574734032    3.583805230610    3.211689462779
              C     -3.518323186420    4.995546447183    2.697295469108
              C     -1.194946857323    4.298332813839    3.732758200545
              C     -1.047338632078    2.157098098034    5.270860582691
              C     -3.200194064462    0.751973467849    5.782874769732
              C     -5.517382700349    1.462997605197    4.755770603316
              H     -7.468044398838    4.144052165972    2.410882752955
              H     -7.193613680723    0.361207326545    5.154850121717
              H     -3.637883117339    6.651037918991    1.499759719689
              H      0.752083028459    1.559980865899    6.045131006558
              H     -3.071296131958   -0.906374853842    6.972685982354
              C      1.047526705753    5.876828178288    3.188530314800
              N      2.814918450416    6.303965735337    5.205143408048
              H      2.353414859758    5.465299191189    6.859523939485
              H      3.279670954239    8.141625623751    5.450238016765
              H      0.639756159523    7.577569338841    2.129768747473
              H      2.159057223394    4.433936549196    0.763305358104
              Cu     4.706064083541    4.259940895134    2.403920182202
$End
$SCF_Energy
   &GeometryIndex 428
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670903278183068e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 428
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670903278183068e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859631839575371e+01
   &eCorr [&Type "Double"]      -3.8567055273615578e+00
   &eXC [&Type "Double"]      -9.2716337366936926e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 428
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3865695999999998e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1565256084999999e+02
$End
$SCF_Timings
   &GeometryIndex 428
   &TOTAL [&Type "Double"]       1.5448786999999999e+01
   &PREP [&Type "Double"]       2.2525549999999996e+00
   &FOCK [&Type "Double"]       1.3657802999999998e+01
   &DENS [&Type "Double"]       1.2987399999999916e-01
   &ETOT [&Type "Double"]       8.8578999999997965e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.3544000000000693e-02
   &DIIS [&Type "Double"]       6.0674999999999812e-02
   &SOSCF [&Type "Double"]       4.3572700000000086e-01
   &XC [&Type "Double"]       2.6527889999999985e+00
   &FOCKSTART [&Type "Double"]       4.9601000000003559e-02
   &SOLV [&Type "Double"]       8.5571400000000031e-01
   &SOLV_INIT [&Type "Double"]       1.1972400000000016e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.1066699999997853e-01
   &INT_DENS [&Type "Double"]       1.1601300000000370e-01
   &INT_DENSIO [&Type "Double"]       3.9051346089999997e+03
   &INT_FUNC [&Type "Double"]       9.6030000000046911e-03
   &INT_POT [&Type "Double"]       1.0502199999999595e-01
   &INT_POTIO [&Type "Double"]       4.3840000000074930e-03
   &INT_SUM [&Type "Double"]       2.2019999999982609e-03
   &SPLITRIJ [&Type "Double"]       9.7343400000000102e-01
   &COSX [&Type "Double"]       7.1656249999999977e+00
$End
$VdW_Correction
   &GeometryIndex 428
   &vdW [&Type "Double"]      -3.5539338692081660e-02
$End
$Single_Point_Data
   &GeometryIndex 428
   &FinalEnergy [&Type "Double"]      -1.9671258671569990e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 428
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.3375245774507310e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      9.5279970494412244e-06
1                                     -2.1803048873271574e-05
2                                     -7.7854666568571529e-06
3                                     -4.7452209810804166e-05
4                                      6.1952398811261690e-05
5                                     -3.0801382126016463e-05
6                                      4.4869097652343521e-04
7                                     -1.6044127824788861e-04
8                                     -9.7564190577499585e-05
9                                     -6.9698410132753804e-05
10                                    -6.6297588096447184e-05
11                                     8.0931968970062189e-05
12                                     4.8655202743577936e-05
13                                    -2.3248872455829388e-07
14                                    -6.4921734958869328e-06
15                                     5.6438818534683952e-06
16                                     2.1808598699229765e-05
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              H      0.636002914168    7.574466854726    2.124911572150
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0                                     -1.9670903688730377e+03
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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.1650736413499999e+02
$End
$SCF_Timings
   &GeometryIndex 434
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   &DENS [&Type "Double"]       1.1070300000000088e-01
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   &SPLITRIJ [&Type "Double"]       8.8301600000000047e-01
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$End
$VdW_Correction
   &GeometryIndex 434
   &vdW [&Type "Double"]      -3.5487275257861703e-02
$End
$Single_Point_Data
   &GeometryIndex 434
   &FinalEnergy [&Type "Double"]      -1.9671259121884186e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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                                                         0

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12                                     2.8418583827340799e-05
13                                    -7.3535863234456687e-06
14                                     2.2068316943037116e-05
15                                     2.5472971386295527e-06
16                                     3.4781788941930290e-05
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18                                     4.3284668943793358e-07
19                                    -3.0244875691811182e-08
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21                                    -2.7560660094430275e-06
22                                     3.4920068628487358e-06
23                                     4.7047120689174284e-06
24                                    -1.3266638939181678e-05
25                                    -9.4283856405685969e-06
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31                                    -5.5214551541462285e-09
32                                    -1.2059555231725208e-07
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36                                     3.3325170164422488e-04
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   &Method [&Type "String"] "SCF"
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$Geometry
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              C     -5.679551725829    3.590907568075    3.224343237963
              C     -3.526130398868    4.999576381679    2.701680733981
              C     -1.198833978326    4.295437523098    3.723730810668
              C     -1.047366910358    2.149779410195    5.255753116337
              C     -3.200123959215    0.748001422254    5.776098804789
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              H     -3.648869994943    6.658396219805    1.509106472960
              H      0.755721176316    1.548826170075    6.018480788343
              H     -3.068643665017   -0.913410858560    6.961340693253
              C      1.042741030232    5.871752796631    3.176369241354
              N      2.814355272845    6.303872298392    5.194884442723
              H      2.334857785111    5.474754301527    6.849780194007
              H      3.251229933238    8.148527512409    5.444139520347
              H      0.634476077203    7.569111548205    2.112378013632
              H      2.196863579014    4.419355611793    0.776849424959
              Cu     4.769295937585    4.264142527233    2.445384555301
$End
$SCF_Energy
   &GeometryIndex 435
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670904275695632e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670904275695632e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8858395664196522e+01
   &eCorr [&Type "Double"]      -3.8563250779061020e+00
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$Solvation_Details
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   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3569487000000007e-02
   &NPoints [&Type "Integer"] 1653
   &SurfaceArea [&Type "Double"]       6.1643183082700000e+02
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$SCF_Timings
   &GeometryIndex 435
   &TOTAL [&Type "Double"]       2.3978051000000001e+01
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   &DENS [&Type "Double"]       1.2074400000000196e-01
   &ETOT [&Type "Double"]       1.0107399999999744e-01
   &POP [&Type "Double"]       9.9999999747524271e-07
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   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.8567000000014051e-02
   &INT_DENS [&Type "Double"]       9.1910999999999632e-02
   &INT_DENSIO [&Type "Double"]       5.3550774679999995e+03
   &INT_FUNC [&Type "Double"]       7.3749999999770388e-03
   &INT_POT [&Type "Double"]       8.5394999999991672e-02
   &INT_POTIO [&Type "Double"]       4.0120000000070100e-03
   &INT_SUM [&Type "Double"]       3.0010000000006976e-03
   &SPLITRIJ [&Type "Double"]       9.5172699999999733e-01
   &COSX [&Type "Double"]       8.6437729999999942e+00
$End
$VdW_Correction
   &GeometryIndex 435
   &vdW [&Type "Double"]      -3.5485917901837576e-02
$End
$Single_Point_Data
   &GeometryIndex 435
   &FinalEnergy [&Type "Double"]      -1.9671259134874649e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 435
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6                                      1.2360444361530696e-04
7                                     -3.1043668997938644e-05
8                                     -1.5829481616827948e-05
9                                     -8.6337506032871120e-05
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12                                     4.0613145343645213e-05
13                                     8.3617037467907922e-06
14                                     8.4653903840939827e-06
15                                    -4.8572229121070514e-06
16                                     3.2331061668937344e-05
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20                                     5.3944237662386215e-06
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22                                     5.4304671235800585e-07
23                                     4.9800687630476543e-06
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51                                    -1.2668879268255199e-04
52                                     6.1213950379973204e-05
53                                     7.5012483268445613e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$Geometry
   &GeometryIndex 436
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              H      0.633805019591    7.573501548140    2.117967217394
              H      2.192419601443    4.424412659127    0.774173799279
              Cu     4.768044875562    4.265635334730    2.438809302434
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 436
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0980542139026905e-01
1                                     -2.2668201417701006e-01
2                                      1.0276885180191542e-02
3                                     -1.8486136875498893e-01
4                                     -1.3652422623104421e-01
5                                     -1.2886402225045579e-01
6                                      1.4846151500494131e-01
7                                      1.4964233569267571e-01
8                                      1.4690984713011945e-01
9                                      1.5245552903536985e-01
10                                     1.4738399854535544e-01
11                                     2.7229423039578471e-01
12                                    -5.1116164391810326e-01
13                                     2.8310556944895326e-01
14                                     2.8517740015746007e-01
15                                     2.0649840526041996e-01
16                                    -3.2997573249757162e-02
17                                     5.2869055412037724e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 436
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                                                         0

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1                                                        6
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12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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2                                     -1.6100242827755284e-01
3                                     -9.8537678729706535e-02
4                                     -1.2583944657404622e-01
5                                     -1.2032867423350613e-01
6                                      1.5373123680286715e-01
7                                      1.5322374404941475e-01
8                                      1.5750008100939206e-01
9                                      1.5913417456220491e-01
10                                     1.5349273953143516e-01
11                                    -1.7054257389471328e-01
12                                     9.6741605807917352e-03
13                                     1.9310604250395802e-01
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15                                     1.6481607375254748e-01
16                                     1.1628242076892237e-01
17                                     4.3397914164721030e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

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1                                      1.3883365964507774e+00
2                                      9.7139819913709824e-01
3                                      1.3679369287862082e+00
4                                      9.6808993514864039e-01
5                                      1.2962887795528715e+00
6                                      1.0578976202561048e+00
7                                      1.4462409469436606e+00
8                                      9.6531592875791983e-01
9                                      1.3785555489817560e+00
10                                     9.7018343263640294e-01
11                                     9.6649030615919385e-01
12                                     8.8228737216011444e-01
13                                     9.6645963255128609e-01
14                                     3.8422511627971884e-01
15                                     2.9616402421651689e-01
16                                     9.0316106632762849e-01
17                                     9.0300221026497252e-01
18                                     3.3680647222461496e-01
19                                     4.5103598813524837e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1098054213902708e+00
1                                      6.2266820141770030e+00
2                                      5.9897231148198058e+00
3                                      6.1848613687549925e+00
4                                      6.1365242262310460e+00
5                                      6.1288640222504611e+00
6                                      8.5153848499505891e-01
7                                      8.5035766430732451e-01
8                                      8.5309015286988032e-01
9                                      8.4754447096463026e-01
10                                     8.5261600145464478e-01
11                                     5.7277057696042188e+00
12                                     7.5111616439180997e+00
13                                     7.1689443055104718e-01
14                                     7.1482259984253960e-01
15                                     7.9350159473957982e-01
16                                     1.0329975732497569e+00
17                                     2.8471309445879630e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.0980542139027083e-01
1                                     -2.2668201417700296e-01
2                                      1.0276885180194206e-02
3                                     -1.8486136875499248e-01
4                                     -1.3652422623104599e-01
5                                     -1.2886402225046112e-01
6                                      1.4846151500494109e-01
7                                      1.4964233569267549e-01
8                                      1.4690984713011968e-01
9                                      1.5245552903536974e-01
10                                     1.4738399854535522e-01
11                                     2.7229423039578116e-01
12                                    -5.1116164391809971e-01
13                                     2.8310556944895282e-01
14                                     2.8517740015746040e-01
15                                     2.0649840526042018e-01
16                                    -3.2997573249756940e-02
17                                     5.2869055412037014e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8654002908249652e+00
1                                      3.9756555815837071e+00
2                                      3.8622024868899070e+00
3                                      3.8690449077726594e+00
4                                      3.9113947978987333e+00
5                                      3.8904975732201432e+00
6                                      9.6418227871978179e-01
7                                      9.6349636067295530e-01
8                                      9.6990993721912244e-01
9                                      9.7531189834894405e-01
10                                     9.6608227132944269e-01
11                                     3.5818778520506882e+00
12                                     3.1302612765667650e+00
13                                     9.3280227493161560e-01
14                                     9.2851649502492606e-01
15                                     9.3981892963821712e-01
16                                     1.0033935255280433e+00
17                                     1.2194417986184334e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8654002908250336e+00
1                                      3.9756555815836903e+00
2                                      3.8622024868899434e+00
3                                      3.8690449077726923e+00
4                                      3.9113947978987511e+00
5                                      3.8904975732201592e+00
6                                      9.6418227871979334e-01
7                                      9.6349636067295008e-01
8                                      9.6990993721912866e-01
9                                      9.7531189834894949e-01
10                                     9.6608227132942970e-01
11                                     3.5818778520506314e+00
12                                     3.1302612765666531e+00
13                                     9.3280227493158396e-01
14                                     9.2851649502491940e-01
15                                     9.3981892963821478e-01
16                                     1.0033935255280384e+00
17                                     1.2194417986184192e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 436
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670904255833832e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 436
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670904255833832e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8858403031709159e+01
   &eCorr [&Type "Double"]      -3.8563185901777102e+00
   &eXC [&Type "Double"]      -9.2714721621886866e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 436
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3567217999999994e-02
   &NPoints [&Type "Integer"] 1653
   &SurfaceArea [&Type "Double"]       6.1639501642100004e+02
$End
$SCF_Timings
   &GeometryIndex 436
   &TOTAL [&Type "Double"]       1.1173892000000000e+01
   &PREP [&Type "Double"]       3.8684180000000001e+00
   &FOCK [&Type "Double"]       9.1503250000000023e+00
   &DENS [&Type "Double"]       1.0617900000000091e-01
   &ETOT [&Type "Double"]       7.8322000000000003e-02
   &POP [&Type "Double"]       2.3836330000000014e+00
   &TRAFO [&Type "Double"]       5.0278000000000489e-02
   &DIIS [&Type "Double"]       6.3762999999999792e-02
   &SOSCF [&Type "Double"]       3.3919199999999972e-01
   &XC [&Type "Double"]       2.3279649999999990e+00
   &FOCKSTART [&Type "Double"]       3.3761000000001928e-02
   &SOLV [&Type "Double"]       7.2484100000000051e-01
   &SOLV_INIT [&Type "Double"]       1.4269399999999965e-01
   &INT_BF [&Type "Double"]       9.2007000000004169e-02
   &INT_DENS [&Type "Double"]       9.3639999999991730e-02
   &INT_DENSIO [&Type "Double"]       2.8141204040000002e+03
   &INT_FUNC [&Type "Double"]       7.8599999999893200e-03
   &INT_POT [&Type "Double"]       9.9762000000006346e-02
   &INT_POTIO [&Type "Double"]       3.1369999999943943e-03
   &INT_SUM [&Type "Double"]       3.0050000000008126e-03
   &SPLITRIJ [&Type "Double"]       8.6347899999999722e-01
   &COSX [&Type "Double"]       5.7782699999999991e+00
$End
$VdW_Correction
   &GeometryIndex 436
   &vdW [&Type "Double"]      -3.5483440465278702e-02
$End
$Single_Point_Data
   &GeometryIndex 436
   &FinalEnergy [&Type "Double"]      -1.9671259090238484e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 436
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5723644572124971e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2488442751355048e+01
1                                      1.0077731844945945e+00
2                                     -5.4275787192416818e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.0163894595814313e+01
1                                      6.6854539458187201e-02
2                                      5.6698802425847505e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3245481555407359e+00
1                                      1.0746277239527817e+00
2                                      2.4230152334306876e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 437
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.678466503908    3.588213537953    3.220084796269
              C     -3.525110671891    4.996938075235    2.697717126145
              C     -1.198509874578    4.295252950742    3.723038940661
              C     -1.047660701804    2.151789801183    5.258095349905
              C     -3.200449810662    0.749848842735    5.778155650073
              C     -5.520947732477    1.465752972762    4.761476501928
              H     -7.477407905564    4.151959709180    2.427323524376
              H     -7.197232950085    0.366248400352    5.166601162954
              H     -3.647241358923    6.654174900794    1.502869663762
              H      0.754718343302    1.552278556974    6.023583526140
              H     -3.069505743552   -0.909818699843    6.965902667457
              C      1.043321038393    5.871090523103    3.174607256115
              N      2.818924363036    6.299740341472    5.193022650352
              H      2.343794613973    5.468383049168    6.847975607026
              H      3.259337422991    8.143170290324    5.444671446151
              H      0.635872540797    7.570929400923    2.114245727346
              H      2.173672531226    4.439493312526    0.798864449104
              Cu     4.764786361287    4.263376632429    2.436752592558
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 437
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0987286801758422e-01
1                                     -2.2722147787349289e-01
2                                      9.1749461114485342e-03
3                                     -1.8525928007102976e-01
4                                     -1.3673208474376786e-01
5                                     -1.2949694937623146e-01
6                                      1.4825354019556036e-01
7                                      1.4940202040512962e-01
8                                      1.4662312733880833e-01
9                                      1.5219419729062422e-01
10                                     1.4719788901376751e-01
11                                     2.7024974818313652e-01
12                                    -5.1369636630392534e-01
13                                     2.8286604332226872e-01
14                                     2.8483426308322479e-01
15                                     2.0608088341145903e-01
16                                    -2.6655822053121003e-02
17                                     5.3205819008411126e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 437
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2567823552416613e-01
1                                     -9.2485002631621072e-02
2                                     -1.6108727292303193e-01
3                                     -9.9081595804466183e-02
4                                     -1.2614195778516102e-01
5                                     -1.2098854625826672e-01
6                                      1.5363376952626029e-01
7                                      1.5310615395781946e-01
8                                      1.5736412336502958e-01
9                                      1.5904177947291931e-01
10                                     1.5340560101809486e-01
11                                    -1.7424252014106134e-01
12                                     8.2246546474680216e-03
13                                     1.9282527616456169e-01
14                                     1.9824617236365749e-01
15                                     1.6462925243714110e-01
16                                     1.2245216207888665e-01
17                                     4.3677618603634727e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 437
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4172513589189335e+00
1                                      1.3885142542453990e+00
2                                      9.7147418005119701e-01
3                                      1.3688823028679393e+00
4                                      9.6820319753277717e-01
5                                      1.2970696837130828e+00
6                                      1.0564540728929117e+00
7                                      1.4458586359040639e+00
8                                      9.6543192122645427e-01
9                                      1.3790232211194255e+00
10                                     9.7025846730788778e-01
11                                     9.6658491564315707e-01
12                                     8.7893766533511941e-01
13                                     9.6701208815926210e-01
14                                     3.9577964917917574e-01
15                                     2.9437919150889114e-01
16                                     9.0345355067506772e-01
17                                     9.0337020182189631e-01
18                                     3.3823474795098418e-01
19                                     4.4158684459980557e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1098728680175842e+00
1                                      6.2272214778734947e+00
2                                      5.9908250538885515e+00
3                                      6.1852592800710271e+00
4                                      6.1367320847437679e+00
5                                      6.1294969493762341e+00
6                                      8.5174645980443953e-01
7                                      8.5059797959487049e-01
8                                      8.5337687266119222e-01
9                                      8.4780580270937567e-01
10                                     8.5280211098623226e-01
11                                     5.7297502518168653e+00
12                                     7.5136963663039253e+00
13                                     7.1713395667773150e-01
14                                     7.1516573691677565e-01
15                                     7.9391911658854131e-01
16                                     1.0266558220531214e+00
17                                     2.8467941809915892e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.0987286801758422e-01
1                                     -2.2722147787349467e-01
2                                      9.1749461114485342e-03
3                                     -1.8525928007102710e-01
4                                     -1.3673208474376786e-01
5                                     -1.2949694937623413e-01
6                                      1.4825354019556047e-01
7                                      1.4940202040512951e-01
8                                      1.4662312733880778e-01
9                                      1.5219419729062433e-01
10                                     1.4719788901376774e-01
11                                     2.7024974818313474e-01
12                                    -5.1369636630392534e-01
13                                     2.8286604332226850e-01
14                                     2.8483426308322435e-01
15                                     2.0608088341145869e-01
16                                    -2.6655822053121447e-02
17                                     5.3205819008410771e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8655947711874212e+00
1                                      3.9759741529430332e+00
2                                      3.8618621285063650e+00
3                                      3.8689631943432943e+00
4                                      3.9115337704829560e+00
5                                      3.8905389145403344e+00
6                                      9.6421298695553181e-01
7                                      9.6355180003810348e-01
8                                      9.7000589227601575e-01
9                                      9.7548484326482732e-01
10                                     9.6611157996758390e-01
11                                     3.5866583585615395e+00
12                                     3.1273999851323389e+00
13                                     9.3292810608795707e-01
14                                     9.2864253637035976e-01
15                                     9.3983239165181620e-01
16                                     1.0030255573947446e+00
17                                     1.2076959348241090e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8655947711873981e+00
1                                      3.9759741529429835e+00
2                                      3.8618621285060009e+00
3                                      3.8689631943431184e+00
4                                      3.9115337704829347e+00
5                                      3.8905389145403575e+00
6                                      9.6421298695552693e-01
7                                      9.6355180003808893e-01
8                                      9.7000589227604062e-01
9                                      9.7548484326479801e-01
10                                     9.6611157996756103e-01
11                                     3.5866583585615146e+00
12                                     3.1273999851323584e+00
13                                     9.3292810608794730e-01
14                                     9.2864253637035643e-01
15                                     9.3983239165180987e-01
16                                     1.0030255573947473e+00
17                                     1.2076959348239882e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 437
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670914324334710e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 437
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670914324334710e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8861002699550880e+01
   &eCorr [&Type "Double"]      -3.8565465779167307e+00
   &eXC [&Type "Double"]      -9.2717549277467612e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 437
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3700114000000001e-02
   &NPoints [&Type "Integer"] 1653
   &SurfaceArea [&Type "Double"]       6.1619544702999997e+02
$End
$SCF_Timings
   &GeometryIndex 437
   &TOTAL [&Type "Double"]       1.6299811000000002e+01
   &PREP [&Type "Double"]       2.3831620000000000e+00
   &FOCK [&Type "Double"]       1.4139202000000003e+01
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37                                    -1.8740050082980927e-04
38                                    -2.5047602464765931e-04
39                                    -8.8503577433707108e-05
40                                     7.3359422666176744e-05
41                                     3.2382361658926944e-05
42                                    -9.2258975908440604e-05
43                                     3.1719340786495092e-05
44                                     7.1320462894652339e-05
45                                     3.4231689031091967e-05
46                                    -4.5975782237588742e-05
47                                    -7.9912401319747362e-05
48                                     1.2224715879724429e-02
49                                    -1.4926191140863770e-02
50                                    -2.4155545700490881e-02
51                                    -1.2585373938650665e-04
52                                     5.6384446476329751e-05
53                                     5.2494464855223476e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 446
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.688914653205    3.594510681832    3.232962588540
              C     -3.536277306502    5.001605296028    2.702710152076
              C     -1.205071287868    4.294452979936    3.713766055449
              C     -1.049556647725    2.147277949281    5.243356065505
              C     -3.201602352342    0.747307148378    5.771992312181
              C     -5.526407344235    1.468591660413    4.768994474013
              H     -7.491196481926    4.162491473714    2.450833393052
              H     -7.202174792055    0.370715403999    5.180686700714
              H     -3.662600364073    6.662092682695    1.512804117468
              H      0.756239174193    1.544133640916    5.997920931667
              H     -3.066902042789   -0.914987129783    6.955676152010
              C      1.038316953804    5.865270761478    3.156316832271
              N      2.820170575849    6.295849261438    5.178179497948
              H      2.327333259789    5.470036722442    6.831403426929
              H      3.228347892518    8.146044515408    5.438522673342
              H      0.627010535295    7.568505078634    2.102257087974
              H      2.219065841912    4.420874724456    0.813056213232
              Cu     4.846113000919    4.274049746748    2.483549963949
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 446
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0942973068653750e-01
1                                     -2.2893893409929511e-01
2                                      8.9066975521934211e-03
3                                     -1.8234013446055108e-01
4                                     -1.3602758969232376e-01
5                                     -1.2962401682370572e-01
6                                      1.4832285951702540e-01
7                                      1.4949383013215423e-01
8                                      1.4664944490359511e-01
9                                      1.5228567538679538e-01
10                                     1.4722206996029519e-01
11                                     2.6807348384037422e-01
12                                    -5.1736061358604424e-01
13                                     2.8189272303571400e-01
14                                     2.8396744820930553e-01
15                                     2.0668995007768665e-01
16                                    -2.5102824014455738e-02
17                                     5.3531966074725901e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 446
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2567718990266918e-01
1                                     -9.2472929362428680e-02
2                                     -1.6215528671541968e-01
3                                     -9.9184336198586465e-02
4                                     -1.2613749936436491e-01
5                                     -1.2072068427871585e-01
6                                      1.5364662220058856e-01
7                                      1.5314864210768986e-01
8                                      1.5733135924953245e-01
9                                      1.5897132682032689e-01
10                                     1.5340798195409455e-01
11                                    -1.6918344053001366e-01
12                                     5.1539062765799670e-03
13                                     1.9252475160098448e-01
14                                     1.9797029001953192e-01
15                                     1.6380380128826566e-01
16                                     1.2480143817732348e-01
17                                     4.3477124665677636e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 446
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4166873037620809e+00
1                                      1.3884609103470691e+00
2                                      9.7139282589166043e-01
3                                      1.3690435453157446e+00
4                                      9.6815330913334852e-01
5                                      1.2960545291526953e+00
6                                      1.0608208014064564e+00
7                                      1.4456755909681460e+00
8                                      9.6494010803096719e-01
9                                      1.3786318116378502e+00
10                                     9.7028666895686222e-01
11                                     9.6655775247820330e-01
12                                     8.6624369321607042e-01
13                                     9.6433608069439747e-01
14                                     4.1692906887517844e-01
15                                     2.7188315435889743e-01
16                                     9.0402537985399689e-01
17                                     9.0375388483200103e-01
18                                     3.4840840143641721e-01
19                                     4.1591289838595769e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1094297306865428e+00
1                                      6.2289389340992898e+00
2                                      5.9910933024478048e+00
3                                      6.1823401344605520e+00
4                                      6.1360275896923282e+00
5                                      6.1296240168237048e+00
6                                      8.5167714048297460e-01
7                                      8.5050616986784611e-01
8                                      8.5335055509640434e-01
9                                      8.4771432461320484e-01
10                                     8.5277793003970548e-01
11                                     5.7319265161596284e+00
12                                     7.5173606135860460e+00
13                                     7.1810727696428622e-01
14                                     7.1603255179069414e-01
15                                     7.9331004992231324e-01
16                                     1.0251028240144553e+00
17                                     2.8464680339252730e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.0942973068654283e-01
1                                     -2.2893893409928978e-01
2                                      8.9066975521951974e-03
3                                     -1.8234013446055197e-01
4                                     -1.3602758969232820e-01
5                                     -1.2962401682370484e-01
6                                      1.4832285951702540e-01
7                                      1.4949383013215389e-01
8                                      1.4664944490359566e-01
9                                      1.5228567538679516e-01
10                                     1.4722206996029452e-01
11                                     2.6807348384037155e-01
12                                    -5.1736061358604601e-01
13                                     2.8189272303571378e-01
14                                     2.8396744820930586e-01
15                                     2.0668995007768676e-01
16                                    -2.5102824014455294e-02
17                                     5.3531966074726967e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8647697639910241e+00
1                                      3.9759900217381379e+00
2                                      3.8716221232516368e+00
3                                      3.8634794189148174e+00
4                                      3.9105518667481585e+00
5                                      3.8908623815342693e+00
6                                      9.6417581128304186e-01
7                                      9.6353567861763401e-01
8                                      9.7007590306825475e-01
9                                      9.7544630601922533e-01
10                                     9.6606784837857917e-01
11                                     3.5716677008930526e+00
12                                     3.1198027471530487e+00
13                                     9.3337254455030805e-01
14                                     9.2908709659294320e-01
15                                     9.3735769906319832e-01
16                                     9.9905566939542290e-01
17                                     1.1678286424606554e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8647697639910730e+00
1                                      3.9759900217381876e+00
2                                      3.8716221232517070e+00
3                                      3.8634794189150385e+00
4                                      3.9105518667484391e+00
5                                      3.8908623815344363e+00
6                                      9.6417581128303032e-01
7                                      9.6353567861766387e-01
8                                      9.7007590306827773e-01
9                                      9.7544630601925641e-01
10                                     9.6606784837859982e-01
11                                     3.5716677008930855e+00
12                                     3.1198027471531020e+00
13                                     9.3337254455032148e-01
14                                     9.2908709659294986e-01
15                                     9.3735769906322330e-01
16                                     9.9905566939543466e-01
17                                     1.1678286424605773e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 446
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670915670097186e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 446
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670915670097186e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859246904588801e+01
   &eCorr [&Type "Double"]      -3.8560536123363884e+00
   &eXC [&Type "Double"]      -9.2715300516925183e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 446
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3414251000000004e-02
   &NPoints [&Type "Integer"] 1657
   &SurfaceArea [&Type "Double"]       6.1717192302199999e+02
$End
$SCF_Timings
   &GeometryIndex 446
   &TOTAL [&Type "Double"]       1.1831845000000001e+01
   &PREP [&Type "Double"]       2.3066830000000000e+00
   &FOCK [&Type "Double"]       9.8680400000000006e+00
   &DENS [&Type "Double"]       1.0916599999999832e-01
   &ETOT [&Type "Double"]       7.8044999999998588e-02
   &POP [&Type "Double"]       1.3637899999999998e+00
   &TRAFO [&Type "Double"]       5.9364000000000416e-02
   &DIIS [&Type "Double"]       6.4643999999999480e-02
   &SOSCF [&Type "Double"]       3.3060400000000012e-01
   &XC [&Type "Double"]       2.1885600000000007e+00
   &FOCKSTART [&Type "Double"]       3.4593999999999347e-02
   &SOLV [&Type "Double"]       6.4761000000000024e-01
   &SOLV_INIT [&Type "Double"]       1.1712699999999998e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       6.6719999999977908e-02
   &INT_DENS [&Type "Double"]       6.9855000000019984e-02
   &INT_DENSIO [&Type "Double"]       2.5665837890000003e+03
   &INT_FUNC [&Type "Double"]       6.2520000000008125e-03
   &INT_POT [&Type "Double"]       6.4892000000011052e-02
   &INT_POTIO [&Type "Double"]       3.1439999999953727e-03
   &INT_SUM [&Type "Double"]       3.3400000000014529e-03
   &SPLITRIJ [&Type "Double"]       9.3907000000000007e-01
   &COSX [&Type "Double"]       6.8364030000000007e+00
$End
$VdW_Correction
   &GeometryIndex 446
   &vdW [&Type "Double"]      -3.5419846088109629e-02
$End
$Single_Point_Data
   &GeometryIndex 446
   &FinalEnergy [&Type "Double"]      -1.9671269868558068e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 446
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5715357158475434e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2780965157393329e+01
1                                      1.0220606163511630e+00
2                                     -5.3324496588781498e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.0447531993818860e+01
1                                      4.0981501438352108e-02
2                                      5.5269414705720221e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3334331635744689e+00
1                                      1.0630421177895151e+00
2                                      1.9449181169387231e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 447
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.687907144588    3.593871131902    3.231421180187
              C     -3.534965777627    5.000201974481    2.700376187873
              C     -1.203889301896    4.293041734133    3.711725565494
              C     -1.048823702555    2.146642626995    5.242450652717
              C     -3.201171822297    0.747434507698    5.771875569086
              C     -5.525839358539    1.468717029938    4.768558025914
              H     -7.490082275423    4.161853708032    2.449047413540
              H     -7.201844388450    0.371435847191    5.180870096514
              H     -3.660946972734    6.660101251473    1.509613166427
              H      0.756853711793    1.543491401507    5.997293358310
              H     -3.066817183391   -0.914266846177    6.956431412533
              C      1.039830530409    5.863086653570    3.153432966830
              N      2.822733619704    6.294729771129    5.176899847082
              H      2.330487843045    5.470012028266    6.830846986660
              H      3.231901675621    8.144796430780    5.436603586895
              H      0.629069185363    7.565953111884    2.098566112669
              H      2.200365508161    4.436007398153    0.837629616895
              Cu     4.842939814964    4.271712837058    2.481346892697
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 447
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0952724656181090e-01
1                                     -2.2944106265179975e-01
2                                      7.6449373648372898e-03
3                                     -1.8274124121381341e-01
4                                     -1.3626989570914283e-01
5                                     -1.3025443045594010e-01
6                                      1.4811793062254619e-01
7                                      1.4925570088815809e-01
8                                      1.4635754635323817e-01
9                                      1.5199971483713326e-01
10                                     1.4703320715069190e-01
11                                     2.6635231106856327e-01
12                                    -5.1979235978627436e-01
13                                     2.8166178912681916e-01
14                                     2.8363690210204995e-01
15                                     2.0618714448550179e-01
16                                    -1.8635675977753063e-02
17                                     5.3841472835676996e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 447
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2596556113062274e-01
1                                     -9.3072507901053037e-02
2                                     -1.6223014330226526e-01
3                                     -9.9722553836699923e-02
4                                     -1.2645017317757556e-01
5                                     -1.2140331055452158e-01
6                                      1.5354854050751210e-01
7                                      1.5303147064597666e-01
8                                      1.5719196866528573e-01
9                                      1.5887508257168637e-01
10                                     1.5332015958590994e-01
11                                    -1.7295623756292056e-01
12                                     3.8558268751582858e-03
13                                     1.9225549571817635e-01
14                                     1.9763904152093636e-01
15                                     1.6360950682871211e-01
16                                     1.3077597831526855e-01
17                                     4.3769741623086844e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 447
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4167635445694415e+00
1                                      1.3886583749564503e+00
2                                      9.7146996845628075e-01
3                                      1.3700007024064089e+00
4                                      9.6827528699463117e-01
5                                      1.2968556232662676e+00
6                                      1.0594535564905658e+00
7                                      1.4452858448229520e+00
8                                      9.6507612310209934e-01
9                                      1.3791190769631723e+00
10                                     9.7034959919515384e-01
11                                     9.6664445896518458e-01
12                                     8.6295854470479616e-01
13                                     9.6487912889867666e-01
14                                     4.2832893696260732e-01
15                                     2.6978349670205320e-01
16                                     9.0430752685469118e-01
17                                     9.0411445275116809e-01
18                                     3.5032561981507815e-01
19                                     4.0664572024015549e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1095272465618109e+00
1                                      6.2294410626517980e+00
2                                      5.9923550626351556e+00
3                                      6.1827412412138152e+00
4                                      6.1362698957091366e+00
5                                      6.1302544304559365e+00
6                                      8.5188206937745359e-01
7                                      8.5074429911184180e-01
8                                      8.5364245364676261e-01
9                                      8.4800028516286674e-01
10                                     8.5296679284930854e-01
11                                     5.7336476889314412e+00
12                                     7.5197923597862744e+00
13                                     7.1833821087318084e-01
14                                     7.1636309789794983e-01
15                                     7.9381285551449854e-01
16                                     1.0186356759777533e+00
17                                     2.8461585271643209e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.0952724656181090e-01
1                                     -2.2944106265179798e-01
2                                      7.6449373648443952e-03
3                                     -1.8274124121381519e-01
4                                     -1.3626989570913661e-01
5                                     -1.3025443045593654e-01
6                                      1.4811793062254641e-01
7                                      1.4925570088815820e-01
8                                      1.4635754635323739e-01
9                                      1.5199971483713326e-01
10                                     1.4703320715069146e-01
11                                     2.6635231106855883e-01
12                                    -5.1979235978627436e-01
13                                     2.8166178912681916e-01
14                                     2.8363690210205017e-01
15                                     2.0618714448550146e-01
16                                    -1.8635675977753285e-02
17                                     5.3841472835679127e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8650066957764802e+00
1                                      3.9762228083063604e+00
2                                      3.8714257520432280e+00
3                                      3.8634518893000287e+00
4                                      3.9107072712671727e+00
5                                      3.8909098556296104e+00
6                                      9.6420586756643811e-01
7                                      9.6358983599927928e-01
8                                      9.7017110270818874e-01
9                                      9.7564584533119869e-01
10                                     9.6610098361435215e-01
11                                     3.5760859855352489e+00
12                                     3.1174491479279229e+00
13                                     9.3349256027484873e-01
14                                     9.2920566054238751e-01
15                                     9.3740174650189245e-01
16                                     9.9845822118084926e-01
17                                     1.1564937900203915e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8650066957764366e+00
1                                      3.9762228083064501e+00
2                                      3.8714257520434652e+00
3                                      3.8634518893001948e+00
4                                      3.9107072712673601e+00
5                                      3.8909098556296131e+00
6                                      9.6420586756642890e-01
7                                      9.6358983599930315e-01
8                                      9.7017110270819318e-01
9                                      9.7564584533118903e-01
10                                     9.6610098361438390e-01
11                                     3.5760859855352800e+00
12                                     3.1174491479277968e+00
13                                     9.3349256027483829e-01
14                                     9.2920566054236353e-01
15                                     9.3740174650188357e-01
16                                     9.9845822118084748e-01
17                                     1.1564937900203702e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 447
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670927559774211e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 447
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670927559774211e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8861917482281925e+01
   &eCorr [&Type "Double"]      -3.8562828547778927e+00
   &eXC [&Type "Double"]      -9.2718200337059812e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 447
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3573473000000004e-02
   &NPoints [&Type "Integer"] 1658
   &SurfaceArea [&Type "Double"]       6.1693706738100002e+02
$End
$SCF_Timings
   &GeometryIndex 447
   &TOTAL [&Type "Double"]       1.7611134000000000e+01
   &PREP [&Type "Double"]       2.3108350000000000e+00
   &FOCK [&Type "Double"]       1.3616905000000001e+01
   &DENS [&Type "Double"]       1.7800400000000138e-01
   &ETOT [&Type "Double"]       1.2595699999999743e-01
   &POP [&Type "Double"]       1.3932020000000023e+00
   &TRAFO [&Type "Double"]       9.8679999999998991e-02
   &DIIS [&Type "Double"]       1.8235800000000024e-01
   &SOSCF [&Type "Double"]       5.0823499999999910e-01
   &XC [&Type "Double"]       5.2442610000000016e+00
   &FOCKSTART [&Type "Double"]       4.8639999999999350e-02
   &SOLV [&Type "Double"]       1.1158770000000016e+00
   &SOLV_INIT [&Type "Double"]       1.2576000000000009e-01
   &INT_BF [&Type "Double"]       1.5035899999999058e-01
   &INT_DENS [&Type "Double"]       1.4322600000000341e-01
   &INT_DENSIO [&Type "Double"]       4.9228382439999996e+03
   &INT_FUNC [&Type "Double"]       1.2888999999995931e-02
   &INT_POT [&Type "Double"]       1.5257400000002752e-01
   &INT_POTIO [&Type "Double"]       5.5499999999888416e-03
   &INT_SUM [&Type "Double"]       2.9449999999977550e-03
   &SPLITRIJ [&Type "Double"]       1.2976320000000046e+00
   &COSX [&Type "Double"]       7.9820849999999997e+00
$End
$VdW_Correction
   &GeometryIndex 447
   &vdW [&Type "Double"]      -3.5425605094848420e-02
$End
$Single_Point_Data
   &GeometryIndex 447
   &FinalEnergy [&Type "Double"]      -1.9671281815825159e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 447
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.5969395504515731e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.7509337285159812e-06
1                                      4.7888349569386878e-05
2                                      5.9767196004509673e-05
3                                     -3.7510093910210268e-05
4                                      8.7703762098564143e-05
5                                     -1.2823257280350945e-04
6                                      8.1698291883096743e-04
7                                     -2.0945740609092751e-04
8                                     -3.9835968777720480e-04
9                                     -1.3075892879660183e-04
10                                    -2.0714647828505990e-04
11                                     1.4236238291324239e-04
12                                     1.4914832065221495e-04
13                                     5.0996013280232258e-05
14                                     4.5484424279021110e-05
15                                    -1.2711454879400362e-05
16                                     5.2933647053697423e-05
17                                    -4.1979239187165482e-05
18                                     1.0171198083459203e-05
19                                     3.2986996821095406e-06
20                                     5.7129227964928267e-06
21                                     2.9477824885809536e-06
22                                    -5.0235754856102792e-06
23                                    -7.2771525367857791e-06
24                                    -1.8185234118721144e-06
25                                    -2.2529812687355590e-05
26                                    -2.1097855528393142e-05
27                                     2.1721926946039922e-05
28                                     2.9229084880555900e-05
29                                    -5.3962238633986550e-05
30                                    -4.1442823878129475e-06
31                                     5.8356357020370592e-06
32                                    -3.0115089995925038e-06
33                                    -1.2468570672672112e-02
34                                     1.5529122632543491e-02
35                                     2.6281898720698159e-02
36                                    -5.0344897155422887e-04
37                                    -2.9544522528650394e-06
38                                    -2.4697385017565058e-04
39                                     9.4228669979469818e-05
40                                     3.6488790324911032e-05
41                                     1.1316115967425594e-04
42                                     1.1625510917603310e-04
43                                     4.4643577683476548e-05
44                                     8.7189529912457388e-05
45                                     5.0183780000699629e-04
46                                    -3.4210504385992962e-04
47                                    -5.2495166914165729e-04
48                                     1.2833408500416995e-02
49                                    -1.5371167703425838e-02
50                                    -2.4913681341663236e-02
51                                    -1.3829884217875289e-03
52                                     2.7224439644810947e-04
53                                    -3.9604927121724819e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 448
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.689011315196    3.594610804491    3.232939695925
              C     -3.536404291352    5.001705111501    2.702149889931
              C     -1.204611156476    4.293910291026    3.711154580059
              C     -1.048874652892    2.146909884448    5.240685750824
              C     -3.201074127844    0.747293611358    5.770701971832
              C     -5.526259361431    1.468800615703    4.769084103440
              H     -7.491612610171    4.162990722998    2.451768814755
              H     -7.202066241870    0.371452529220    5.182041638888
              H     -3.663115791834    6.662300066784    1.512410850316
              H      0.757081987390    1.543086498761    5.994394819214
              H     -3.065961225603   -0.914866649483    6.954562399583
              C      1.041459079430    5.861572617949    3.148540298536
              N      2.821740455912    6.294883692745    5.175258591882
              H      2.326659266768    5.469885517687    6.828054462009
              H      3.227173694746    8.145547974656    5.435190534094
              H      0.627919613179    7.568107862943    2.100103404469
              H      2.207816460371    4.426724940514    0.840475291203
              Cu     4.851034178435    4.273906504711    2.485471541362
$End
$SCF_Energy
   &GeometryIndex 448
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670927858711427e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 448
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670927858711427e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8861595981586873e+01
   &eCorr [&Type "Double"]      -3.8562403039305200e+00
   &eXC [&Type "Double"]      -9.2717836285517393e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 448
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3585078000000002e-02
   &NPoints [&Type "Integer"] 1659
   &SurfaceArea [&Type "Double"]       6.1701045072900001e+02
$End
$SCF_Timings
   &GeometryIndex 448
   &TOTAL [&Type "Double"]       1.7811894000000002e+01
   &PREP [&Type "Double"]       3.5518109999999998e+00
   &FOCK [&Type "Double"]       1.3701129000000003e+01
   &DENS [&Type "Double"]       1.0220500000000143e-01
   &ETOT [&Type "Double"]       7.5368000000000102e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       5.0523000000001872e-02
   &DIIS [&Type "Double"]       6.4952999999999150e-02
   &SOSCF [&Type "Double"]       3.4959599999999913e-01
   &XC [&Type "Double"]       6.1643789999999994e+00
   &FOCKSTART [&Type "Double"]       3.3210999999997881e-02
   &SOLV [&Type "Double"]       2.0252690000000015e+00
   &SOLV_INIT [&Type "Double"]       1.2411899999999987e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       9.9715999999991922e-02
   &INT_DENS [&Type "Double"]       9.7917999999990180e-02
   &INT_DENSIO [&Type "Double"]       3.2876754190000001e+03
   &INT_FUNC [&Type "Double"]       8.7549999999954053e-03
   &INT_POT [&Type "Double"]       1.0963399999999357e-01
   &INT_POTIO [&Type "Double"]       3.1170000000111386e-03
   &INT_SUM [&Type "Double"]       9.2906999999994966e-02
   &SPLITRIJ [&Type "Double"]       8.2497199999999937e-01
   &COSX [&Type "Double"]       6.6557970000000033e+00
$End
$VdW_Correction
   &GeometryIndex 448
   &vdW [&Type "Double"]      -3.5417776865780383e-02
$End
$Single_Point_Data
   &GeometryIndex 448
   &FinalEnergy [&Type "Double"]      -1.9671282036480086e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 448
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.5928484104777290e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      8.6963492627989522e-06
1                                     -2.2135928360406992e-05
2                                     -1.0086795102793336e-05
3                                     -4.2717845426877435e-05
4                                      6.4230279675270247e-05
5                                     -3.4768971604322893e-05
6                                      4.9762322198075083e-04
7                                     -1.9092311708718350e-04
8                                     -7.5634684733712820e-05
9                                     -8.5823320315692978e-05
10                                    -9.0069255466346178e-05
11                                     8.7274774089043982e-05
12                                     5.1808763576344328e-05
13                                     1.4344458332763951e-05
14                                    -7.9268535995843318e-06
15                                    -3.0424550988474171e-06
16                                     2.9066633616077014e-05
17                                    -7.0201790620779336e-06
18                                    -9.4170940239285709e-07
19                                    -1.5482978539328219e-07
20                                     4.1949612234671083e-06
21                                    -7.3765763442676315e-07
22                                     3.7924853247279903e-06
23                                     9.8334982588039793e-06
24                                     3.4318338970113675e-06
25                                    -9.3884209913003996e-06
26                                    -7.2810292725414088e-06
27                                     2.0890199849587262e-05
28                                     3.2435385711194196e-05
29                                    -2.7675614027927633e-05
30                                    -8.6953431348400987e-06
31                                    -9.7029650032590467e-07
32                                    -3.4156485821321136e-07
33                                    -1.2182166499278708e-02
34                                     1.5701859209577160e-02
35                                     2.5672452805166283e-02
36                                    -6.1701923941678458e-04
37                                     9.8185479622866524e-05
38                                    -7.0626012156691978e-05
39                                     7.8767348895516549e-05
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0                                     -1.9670928084994239e+03
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                                                         0

0                                                        1
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   &INT_SUM [&Type "Double"]       4.7310000000004848e-03
   &SPLITRIJ [&Type "Double"]       1.2300960000000036e+00
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$End
$VdW_Correction
   &GeometryIndex 454
   &vdW [&Type "Double"]      -3.5351994754141511e-02
$End
$Single_Point_Data
   &GeometryIndex 454
   &FinalEnergy [&Type "Double"]      -1.9671282621671221e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 454
   &NAtoms [&Type "Integer"] 18
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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12                                     1.9762006349505223e-05
13                                    -2.9554425292969240e-05
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15                                     1.4549459189178420e-05
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20                                     8.0400348782282599e-06
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23                                     2.3495212821767538e-06
24                                    -2.2043932168058555e-05
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 455
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              C     -5.702586308761    3.608400951207    3.257746021429
              C     -3.549870563522    5.010186228500    2.712261219189
              C     -1.210737730887    4.288593508294    3.694505454839
              C     -1.048585974932    2.132705396002    5.211661819605
              C     -3.200191954266    0.738114021054    5.755574976670
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              H     -7.510802135931    4.187684508840    2.497847765286
              H     -7.208380770948    0.380490175637    5.204002543057
              H     -3.682760101527    6.678009269128    1.533391888220
              H      0.763141586273    1.519835982713    5.944078311594
              H     -3.059548104764   -0.931212724353    6.928662619861
              C      1.035053767839    5.851018408059    3.124192088460
              N      2.815614780269    6.300830706518    5.157847797949
              H      2.293436152303    5.493812900461    6.812397691434
              H      3.183367705884    8.160598873215    5.416221219202
              H      0.622176069479    7.548848214915    2.061385535968
              H      2.270793783982    4.396454639632    0.865092296778
              Cu     4.954324176563    4.280595797667    2.577478444367
$End
$SCF_Energy
   &GeometryIndex 455
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670928260587830e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 455
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670928260587830e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859753246410051e+01
   &eCorr [&Type "Double"]      -3.8556614026043561e+00
   &eXC [&Type "Double"]      -9.2715414649014406e+01
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$End
$Solvation_Details
   &GeometryIndex 455
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3327586000000004e-02
   &NPoints [&Type "Integer"] 1666
   &SurfaceArea [&Type "Double"]       6.1866369229899999e+02
$End
$SCF_Timings
   &GeometryIndex 455
   &TOTAL [&Type "Double"]       9.9259799999999991e+00
   &PREP [&Type "Double"]       2.7549609999999998e+00
   &FOCK [&Type "Double"]       7.4503800000000018e+00
   &DENS [&Type "Double"]       7.1944000000000230e-02
   &ETOT [&Type "Double"]       4.7051999999998984e-02
   &TRAFO [&Type "Double"]       7.5288000000000466e-02
   &DIIS [&Type "Double"]       6.6386999999999752e-02
   &SOSCF [&Type "Double"]       1.9737100000000041e-01
   &XC [&Type "Double"]       2.2997190000000014e+00
   &FOCKSTART [&Type "Double"]       2.6170000000000027e-02
   &SOLV [&Type "Double"]       4.9056400000000000e-01
   &SOLV_INIT [&Type "Double"]       1.1110700000000007e-01
   &INT_BF [&Type "Double"]       4.9821000000016102e-02
   &INT_DENS [&Type "Double"]       5.4736999999990044e-02
   &INT_DENSIO [&Type "Double"]       1.5704331480000001e+03
   &INT_FUNC [&Type "Double"]       4.5419999999976035e-03
   &INT_POT [&Type "Double"]       6.0164999999999580e-02
   &INT_POTIO [&Type "Double"]       2.1079999999953358e-03
   &INT_SUM [&Type "Double"]       1.1239999999999029e-03
   &SPLITRIJ [&Type "Double"]       5.7576800000000139e-01
   &COSX [&Type "Double"]       5.6512329999999995e+00
$End
$VdW_Correction
   &GeometryIndex 455
   &vdW [&Type "Double"]      -3.5351270400953538e-02
$End
$Single_Point_Data
   &GeometryIndex 455
   &FinalEnergy [&Type "Double"]      -1.9671281773291839e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 455
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.1978061553652935e-02
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                                                         0

0                                     -1.8458064877287413e-05
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10                                    -7.0677188821790127e-05
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12                                     2.8584249304109701e-05
13                                    -4.3597855822557715e-06
14                                     1.1942955198533174e-05
15                                    -4.2436598669370450e-07
16                                     2.7905232618857144e-05
17                                    -1.5184000687847683e-05
18                                    -4.5807215211022103e-06
19                                     1.1341242037340689e-06
20                                     1.0274644563857980e-05
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22                                     6.0215051954339504e-06
23                                     3.3684814664766309e-06
24                                    -1.3646740604054291e-05
25                                    -2.2788181357823547e-06
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 456
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              C     -3.550700583134    5.009413567432    2.711041131329
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              C      1.034080076044    5.852365497091    3.124327738334
              N      2.816384440754    6.298599301685    5.157290170775
              H      2.297340970008    5.489214287453    6.811498638625
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              H      0.622496675930    7.552902440660    2.065265172898
              H      2.267833472156    4.399700041977    0.862921826637
              Cu     4.954311803175    4.280551527679    2.574901707922
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 456
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0873790162321217e-01
1                                     -2.3206964030407740e-01
2                                      1.0804301681144324e-02
3                                     -1.7966034867497971e-01
4                                     -1.3460841332855544e-01
5                                     -1.3078597894258515e-01
6                                      1.4816366815477222e-01
7                                      1.4931342536943115e-01
8                                      1.4637416560225702e-01
9                                      1.5218310038329330e-01
10                                     1.4701567594771103e-01
11                                     2.5468479319285287e-01
12                                    -5.2189670537951827e-01
13                                     2.8072316315703305e-01
14                                     2.8265389878630942e-01
15                                     2.0657696206564380e-01
16                                    -1.6779652215353602e-02
17                                     5.4604548612750037e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 456
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                                                         0

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1                                                        6
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3                                                        6
4                                                        6
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2602470858053749e-01
1                                     -9.3174280712728041e-02
2                                     -1.6363795187749730e-01
3                                     -9.9834204811542371e-02
4                                     -1.2652659684804668e-01
5                                     -1.2121107372215523e-01
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7                                      1.5305504458941888e-01
8                                      1.5710419162195233e-01
9                                      1.5890606197512536e-01
10                                     1.5329976912692134e-01
11                                    -1.6795090315222083e-01
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15                                     1.6237154840822310e-01
16                                     1.3365463987846782e-01
17                                     4.3657472247864604e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 456
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4155934730354958e+00
1                                      1.3888777478247663e+00
2                                      9.7131362844271041e-01
3                                      1.3705893598995436e+00
4                                      9.6808694384492477e-01
5                                      1.2949005851494961e+00
6                                      1.0636619555851852e+00
7                                      1.4447213458092563e+00
8                                      9.6483845677993074e-01
9                                      1.3782967419098318e+00
10                                     9.7044733260079286e-01
11                                     9.6660132783185204e-01
12                                     8.4845598515283582e-01
13                                     9.6137983661658821e-01
14                                     4.6351349789444657e-01
15                                     2.4269160328228070e-01
16                                     9.0487175289948396e-01
17                                     9.0457844280332422e-01
18                                     3.6546204583234465e-01
19                                     3.6884586148055271e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1087379016232077e+00
1                                      6.2320696403040756e+00
2                                      5.9891956983188566e+00
3                                      6.1796603486749806e+00
4                                      6.1346084133285572e+00
5                                      6.1307859789425816e+00
6                                      8.5183633184522711e-01
7                                      8.5068657463056940e-01
8                                      8.5362583439774276e-01
9                                      8.4781689961670614e-01
10                                     8.5298432405228941e-01
11                                     5.7453152068071436e+00
12                                     7.5218967053795156e+00
13                                     7.1927683684296717e-01
14                                     7.1734610121369058e-01
15                                     7.9342303793435653e-01
16                                     1.0167796522153534e+00
17                                     2.8453954513872489e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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1                                     -2.3206964030407562e-01
2                                      1.0804301681143436e-02
3                                     -1.7966034867498060e-01
4                                     -1.3460841332855722e-01
5                                     -1.3078597894258159e-01
6                                      1.4816366815477289e-01
7                                      1.4931342536943060e-01
8                                      1.4637416560225724e-01
9                                      1.5218310038329386e-01
10                                     1.4701567594771059e-01
11                                     2.5468479319285642e-01
12                                    -5.2189670537951560e-01
13                                     2.8072316315703283e-01
14                                     2.8265389878630942e-01
15                                     2.0657696206564347e-01
16                                    -1.6779652215353380e-02
17                                     5.4604548612751103e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8636249609241808e+00
1                                      3.9762502361650194e+00
2                                      3.8764466578617593e+00
3                                      3.8559018247000187e+00
4                                      3.9081506280252842e+00
5                                      3.8914716642170237e+00
6                                      9.6415904868316959e-01
7                                      9.6359014808896160e-01
8                                      9.7026554317712943e-01
9                                      9.7530611578139936e-01
10                                     9.6602733103753924e-01
11                                     3.5677893974286121e+00
12                                     3.1100969376583585e+00
13                                     9.3380040906771422e-01
14                                     9.2965813212658044e-01
15                                     9.3518683499696920e-01
16                                     9.9247470320159392e-01
17                                     1.1015854616545298e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8636249609241791e+00
1                                      3.9762502361652903e+00
2                                      3.8764466578620338e+00
3                                      3.8559018247002586e+00
4                                      3.9081506280252105e+00
5                                      3.8914716642167972e+00
6                                      9.6415904868312241e-01
7                                      9.6359014808891441e-01
8                                      9.7026554317716829e-01
9                                      9.7530611578143889e-01
10                                     9.6602733103755134e-01
11                                     3.5677893974288155e+00
12                                     3.1100969376584171e+00
13                                     9.3380040906772710e-01
14                                     9.2965813212657289e-01
15                                     9.3518683499698840e-01
16                                     9.9247470320155173e-01
17                                     1.1015854616544232e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 456
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670929164527242e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 456
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670929164527242e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859634910221246e+01
   &eCorr [&Type "Double"]      -3.8556470139143029e+00
   &eXC [&Type "Double"]      -9.2715281924135553e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 456
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3331604999999998e-02
   &NPoints [&Type "Integer"] 1666
   &SurfaceArea [&Type "Double"]       6.1861360438999998e+02
$End
$SCF_Timings
   &GeometryIndex 456
   &TOTAL [&Type "Double"]       2.0279119999999999e+01
   &PREP [&Type "Double"]       2.4099480000000000e+00
   &FOCK [&Type "Double"]       1.7324272999999998e+01
   &DENS [&Type "Double"]       1.1661300000000097e-01
   &ETOT [&Type "Double"]       1.1840180000000018e+00
   &POP [&Type "Double"]       1.3914189999999991e+00
   &TRAFO [&Type "Double"]       4.6548999999998841e-02
   &DIIS [&Type "Double"]       6.0285999999999618e-02
   &SOSCF [&Type "Double"]       3.6330399999999674e-01
   &XC [&Type "Double"]       6.8468970000000002e+00
   &FOCKSTART [&Type "Double"]       3.4281999999998369e-02
   &SOLV [&Type "Double"]       7.1517899999999690e-01
   &SOLV_INIT [&Type "Double"]       1.1478300000000008e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000020559128e-06
   &INT_BF [&Type "Double"]       7.9816000000017873e-02
   &INT_DENS [&Type "Double"]       8.2382999999974338e-02
   &INT_DENSIO [&Type "Double"]       4.5485830839999999e+03
   &INT_FUNC [&Type "Double"]       7.1020000000263650e-03
   &INT_POT [&Type "Double"]       7.9596999999998808e-02
   &INT_POTIO [&Type "Double"]       3.4139999999927007e-03
   &INT_SUM [&Type "Double"]       1.3560000000039096e-03
   &SPLITRIJ [&Type "Double"]       2.8855610000000009e+00
   &COSX [&Type "Double"]       7.4242529999999967e+00
$End
$VdW_Correction
   &GeometryIndex 456
   &vdW [&Type "Double"]      -3.5350495836654575e-02
$End
$Single_Point_Data
   &GeometryIndex 456
   &FinalEnergy [&Type "Double"]      -1.9671282669485608e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 456
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5779702817243013e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.3186513393576789e+01
1                                      1.0296212651993215e+00
2                                     -5.0701778513697322e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.0837453491932802e+01
1                                      2.2011422702649774e-02
2                                      5.2182219045366560e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3490599016439866e+00
1                                      1.0516326879019713e+00
2                                      1.4804405316692382e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 457
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.701961174214    3.606246280248    3.254501323132
              C     -3.549373892261    5.008031384129    2.708754888236
              C     -1.210566682238    4.288335546536    3.693087075273
              C     -1.048512899105    2.134201931546    5.212653734533
              C     -3.200038403722    0.739567307400    5.756847085756
              C     -5.532099486941    1.473372090513    4.779828621187
              H     -7.509927960500    4.184159026871    2.492977311898
              H     -7.207725159271    0.379822127330    5.203511294404
              H     -3.681977994277    6.674608678542    1.528083557693
              H      0.762966077644    1.522672488441    5.946746800233
              H     -3.059608151993   -0.928375064238    6.931936826469
              C      1.035605445523    5.850173363261    3.121490714599
              N      2.818880601141    6.297450907866    5.156016356142
              H      2.300382790323    5.489141237038    6.810922189579
              H      3.191007243055    8.155932603967    5.416320502584
              H      0.624567730692    7.550352221326    2.061641101579
              H      2.248978631277    4.415032583213    0.887141162916
              Cu     4.951297246427    4.278097884024    2.572528092108
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 457
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.0885315405252527e-01
1                                     -2.3252075582969400e-01
2                                      9.3887494455087150e-03
3                                     -1.8016431117979081e-01
4                                     -1.3482516558222013e-01
5                                     -1.3140228495144690e-01
6                                      1.4794340628354163e-01
7                                      1.4906222295547633e-01
8                                      1.4607860764974112e-01
9                                      1.5188806760849027e-01
10                                     1.4682381792931576e-01
11                                     2.5342844107372997e-01
12                                    -5.2422855003608149e-01
13                                     2.8050743729210925e-01
14                                     2.8234837393538703e-01
15                                     2.0598019843776716e-01
16                                    -1.0188296105569261e-02
17                                     5.4873319512630303e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 457
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2631598436640878e-01
1                                     -9.3785265678752339e-02
2                                     -1.6370309720329956e-01
3                                     -1.0037943968178631e-01
4                                     -1.2683559095489549e-01
5                                     -1.2188925678994966e-01
6                                      1.5343839433651107e-01
7                                      1.5293656755027674e-01
8                                      1.5696284321291332e-01
9                                      1.5880657712500668e-01
10                                     1.5320994482560191e-01
11                                    -1.7180530894334201e-01
12                                    -6.8501054192982025e-04
13                                     1.9183122631809235e-01
14                                     1.9702378844819768e-01
15                                     1.6216566677511668e-01
16                                     1.3937580322670273e-01
17                                     4.3964814234201199e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 457
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4156055441866875e+00
1                                      1.3890105387463387e+00
2                                      9.7143002317886074e-01
3                                      1.3715373449422175e+00
4                                      9.6823108443048678e-01
5                                      1.2956089698877373e+00
6                                      1.0623457508998286e+00
7                                      1.4443288232769758e+00
8                                      9.6499196292407996e-01
9                                      1.3787411656460942e+00
10                                     9.7051817800449958e-01
11                                     9.6672063943203246e-01
12                                     8.4521390175955891e-01
13                                     9.6191461070260176e-01
14                                     4.7452104101254516e-01
15                                     2.4022528403321303e-01
16                                     9.0513720054811864e-01
17                                     9.0492403180618375e-01
18                                     3.6802271079023779e-01
19                                     3.6001999067743651e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1088531540525226e+00
1                                      6.2325207558296967e+00
2                                      5.9906112505544860e+00
3                                      6.1801643111797908e+00
4                                      6.1348251655822219e+00
5                                      6.1314022849514487e+00
6                                      8.5205659371645781e-01
7                                      8.5093777704452378e-01
8                                      8.5392139235025843e-01
9                                      8.4811193239150939e-01
10                                     8.5317618207068402e-01
11                                     5.7465715589262762e+00
12                                     7.5242285500360824e+00
13                                     7.1949256270789075e-01
14                                     7.1765162606461264e-01
15                                     7.9401980156223306e-01
16                                     1.0101882961055688e+00
17                                     2.8451266804873683e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.0885315405252260e-01
1                                     -2.3252075582969667e-01
2                                      9.3887494455140441e-03
3                                     -1.8016431117979081e-01
4                                     -1.3482516558222191e-01
5                                     -1.3140228495144868e-01
6                                      1.4794340628354219e-01
7                                      1.4906222295547622e-01
8                                      1.4607860764974157e-01
9                                      1.5188806760849061e-01
10                                     1.4682381792931598e-01
11                                     2.5342844107372375e-01
12                                    -5.2422855003608237e-01
13                                     2.8050743729210925e-01
14                                     2.8234837393538736e-01
15                                     2.0598019843776694e-01
16                                    -1.0188296105568817e-02
17                                     5.4873319512631724e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8637603840221502e+00
1                                      3.9763230957568663e+00
2                                      3.8764065580378251e+00
3                                      3.8558405544133025e+00
4                                      3.9082757712080571e+00
5                                      3.8914200399323668e+00
6                                      9.6419150157069489e-01
7                                      9.6364370602536609e-01
8                                      9.7035364075246044e-01
9                                      9.7549918580613382e-01
10                                     9.6605476626610698e-01
11                                     3.5715392594065296e+00
12                                     3.1084087872377921e+00
13                                     9.3391109620045154e-01
14                                     9.2976387142083694e-01
15                                     9.3526079146525476e-01
16                                     9.9162109537694398e-01
17                                     1.0910624380598435e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8637603840220889e+00
1                                      3.9763230957570110e+00
2                                      3.8764065580378562e+00
3                                      3.8558405544133807e+00
4                                      3.9082757712080083e+00
5                                      3.8914200399323891e+00
6                                      9.6419150157068545e-01
7                                      9.6364370602536631e-01
8                                      9.7035364075249086e-01
9                                      9.7549918580614947e-01
10                                     9.6605476626608011e-01
11                                     3.5715392594064816e+00
12                                     3.1084087872376980e+00
13                                     9.3391109620044388e-01
14                                     9.2976387142083006e-01
15                                     9.3526079146525531e-01
16                                     9.9162109537692233e-01
17                                     1.0910624380597227e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 457
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670943238032553e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 457
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670943238032553e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8862375114061521e+01
   &eCorr [&Type "Double"]      -3.8558773346263941e+00
   &eXC [&Type "Double"]      -9.2718252448687920e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 457
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3519560000000002e-02
   &NPoints [&Type "Integer"] 1664
   &SurfaceArea [&Type "Double"]       6.1833071904999997e+02
$End
$SCF_Timings
   &GeometryIndex 457
   &TOTAL [&Type "Double"]       1.7142719000000000e+01
   &PREP [&Type "Double"]       2.4425249999999998e+00
   &FOCK [&Type "Double"]       1.4867048999999996e+01
   &DENS [&Type "Double"]       1.9353600000000171e-01
   &ETOT [&Type "Double"]       1.1977100000000140e-01
   &POP [&Type "Double"]       1.8592329999999997e+00
   &TRAFO [&Type "Double"]       1.0691499999999898e-01
   &DIIS [&Type "Double"]       1.8198100000000039e-01
   &SOSCF [&Type "Double"]       5.2531100000000119e-01
   &XC [&Type "Double"]       4.2537789999999980e+00
   &FOCKSTART [&Type "Double"]       4.6720999999998014e-02
   &SOLV [&Type "Double"]       1.1498479999999991e+00
   &SOLV_INIT [&Type "Double"]       1.2801399999999985e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.6063800000002670e-01
   &INT_DENS [&Type "Double"]       1.4798499999997583e-01
   &INT_DENSIO [&Type "Double"]       5.0323417479999998e+03
   &INT_FUNC [&Type "Double"]       1.4018999999989123e-02
   &INT_POT [&Type "Double"]       1.5234400000000115e-01
   &INT_POTIO [&Type "Double"]       6.5009999999783297e-03
   &INT_SUM [&Type "Double"]       5.1630000000018050e-03
   &SPLITRIJ [&Type "Double"]       1.9134770000000016e+00
   &COSX [&Type "Double"]       7.9386749999999964e+00
$End
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0                                                        1
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                                                         0

0                                     -1.9670944605786613e+03
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0                                                        1
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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              H      0.607123326547    7.531667175350    1.972779796918
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0                                     -1.9670944341559159e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$Geometry
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$DFT_Energy
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$VdW_Correction
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                                                         0

0                                     -1.9670944115789637e+03
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                                                         0

0                                                        1
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$Single_Point_Data
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$End
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                                                         0

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                                                         0

0                                     -1.9670944507961710e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$Single_Point_Data
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                                                         0

0                                     -1.9670947703127590e+03
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              H      0.530779547916    7.558055838305    1.932725683249
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                                                         0

0                                     -1.9670949842845071e+03
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                                                         0

0                                                        1
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$DFT_Energy
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                                                         0

0                                     -1.9670970571909718e+03
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$Single_Point_Data
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                                                         0

0                                     -1.9670978195495086e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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52                                    -1.8117385038626942e-03
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              H      0.559500814578    7.412105319964    1.817216060935
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                                                         0

0                                     -1.9670990824338444e+03
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                                                         0

0                                                        1
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$VdW_Correction
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$End
$Single_Point_Data
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$End
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              H      2.600544913907    8.053961832613    5.212706409191
              H      0.600562354739    7.246348279471    1.619634724522
              H      2.450529486783    3.885393325467    0.788178748771
              Cu     6.424591508855    5.616107902828    4.282845368762
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                                                         0

0                                     -1.9670993280931370e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$DFT_Energy
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$Single_Point_Data
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              H      0.609237316919    7.248533346394    1.623640022280
              H      2.448563268211    3.890510132558    0.799206833640
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0                                     -1.9670995400808367e+03
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              H      2.705858098267    3.512410832327    1.197089151426
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                                                         0

0                                     -1.9671018442871505e+03
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0                                                        1
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$VdW_Correction
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$End
$Single_Point_Data
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$SCF_Energy
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                                                         0

0                                     -1.9671020795565821e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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                                                         0

0                                     -1.9671023888441605e+03
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0                                                        1
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$Single_Point_Data
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                                                         0

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0                                     -1.9671025608412335e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$DFT_Energy
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   &SOSCF [&Type "Double"]       3.5874200000000123e-01
   &XC [&Type "Double"]       1.9749790000000016e+00
   &FOCKSTART [&Type "Double"]       3.4939000000000053e-02
   &SOLV [&Type "Double"]       7.2462000000000071e-01
   &SOLV_INIT [&Type "Double"]       1.4007400000000025e-01
   &INT_BF [&Type "Double"]       7.5969000000005504e-02
   &INT_DENS [&Type "Double"]       7.7477999999999270e-02
   &INT_DENSIO [&Type "Double"]       2.3411561209999995e+03
   &INT_FUNC [&Type "Double"]       6.8179999999853358e-03
   &INT_POT [&Type "Double"]       7.3771999999987070e-02
   &INT_POTIO [&Type "Double"]       3.0270000000074404e-03
   &INT_SUM [&Type "Double"]       2.5429999999975195e-03
   &SPLITRIJ [&Type "Double"]       7.2700799999999921e-01
   &COSX [&Type "Double"]       5.1757099999999987e+00
$End
$VdW_Correction
   &GeometryIndex 505
   &vdW [&Type "Double"]      -3.5041398835996260e-02
$End
$Single_Point_Data
   &GeometryIndex 505
   &FinalEnergy [&Type "Double"]      -1.9671377916586764e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 505
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1549156119728352e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.0309797315676516e-06
1                                     -3.9521791385092058e-05
2                                      1.4801016836606507e-05
3                                      1.4298751233676765e-05
4                                     -1.5075739191957712e-05
5                                      3.3140331027197052e-06
6                                     -3.2253278143042660e-05
7                                      8.3747131497124316e-05
8                                     -3.8132493359752757e-05
9                                     -2.0286944192309192e-05
10                                    -4.1695932300672765e-05
11                                     4.3597145689342896e-05
12                                     1.5140602779762703e-05
13                                    -6.7782157936398290e-06
14                                     7.7102067517925449e-06
15                                    -1.5690251090707044e-05
16                                     2.1993513124859325e-05
17                                    -2.2001342736727028e-05
18                                     9.6357520527071356e-07
19                                    -1.2857095724823022e-05
20                                    -9.9515648677841122e-06
21                                    -1.7215817534315260e-06
22                                    -4.3143880230819267e-07
23                                    -6.4030704409993058e-06
24                                     1.4660780865881774e-05
25                                    -1.0040129368053303e-05
26                                    -1.2020708357074207e-05
27                                     1.0041017920262816e-05
28                                     5.9852678865295462e-06
29                                    -7.1086478783041469e-07
30                                     2.3973150262847692e-05
31                                     1.3304468893029771e-06
32                                     5.7300082915017229e-06
33                                    -4.3071730784991318e-02
34                                     4.9670710439968603e-02
35                                     4.8361141403752000e-02
36                                    -1.3350746193187561e-05
37                                     9.0805951488156665e-05
38                                     3.8570695158098326e-05
39                                     6.0229088039406896e-06
40                                     6.5182905838547157e-07
41                                    -1.4285442019385588e-05
42                                     5.9072396394959194e-06
43                                    -9.1832339234416082e-07
44                                     9.5201011224038028e-06
45                                     2.7996793105516558e-06
46                                     2.5619745385894934e-05
47                                     3.0512000899762017e-05
48                                     4.3075192594294556e-02
49                                    -4.9768777155691585e-02
50                                    -4.8422231952975327e-02
51                                    -1.9997537566010591e-05
52                                    -4.7484553962143391e-06
53                                     1.0840558444128720e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 506
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.814400250348    3.914992134815    3.505915734701
              C     -3.570713928373    5.073296137465    2.774499219349
              C     -1.244127337436    4.070703381040    3.507150506057
              C     -1.200372396980    1.881255393656    4.984498371658
              C     -3.437630310200    0.731413232001    5.724171354028
              C     -5.752529005437    1.746007301845    4.985727445431
              H     -7.606328626550    4.710863428146    2.922629698602
              H     -7.496124116001    0.841370165006    5.556402511416
              H     -3.622687401458    6.768640068266    1.627799599069
              H      0.588828507017    1.047577574483    5.531280606509
              H     -3.379926019392   -0.967489650314    6.862203982707
              C      1.124528440075    5.362672024404    2.720090863449
              N      2.874126028173    6.045057005538    4.780171337969
              H      3.291162397833    4.486761496968    5.826002195825
              H      1.964376905554    7.246777986243    5.984414176152
              H      0.790029137718    6.990743716858    1.523966169156
              H      2.663499268224    3.583456605237    0.990876508212
              Cu     6.060182669142    7.584724596356    3.727188358032
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 506
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2401852782147138e-01
1                                     -2.0964736269991757e-01
2                                      1.8924733119625969e-01
3                                     -2.1591356081565927e-01
4                                     -1.2689224299574686e-01
5                                     -1.3743218627936038e-01
6                                      1.4378396816964345e-01
7                                      1.4544628080407174e-01
8                                      1.3938018046382095e-01
9                                      1.3713876311277517e-01
10                                     1.4351502273592054e-01
11                                    -1.5047774311991979e-01
12                                    -4.0670212842164055e-01
13                                     2.7861582704493981e-01
14                                     2.7764130069060489e-01
15                                     1.7317617201616953e-01
16                                     7.6403830295693420e-02
17                                     6.6673507562365941e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 506
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3277505485953078e-01
1                                     -1.0519757008443076e-01
2                                     -1.7817276859212861e-01
3                                     -1.0991987998672048e-01
4                                     -1.3308874621350064e-01
5                                     -1.3080432887896265e-01
6                                      1.5146274192259257e-01
7                                      1.5109291344374642e-01
8                                      1.5377347527347673e-01
9                                      1.5160571998983996e-01
10                                     1.5134813765899813e-01
11                                    -2.1796238608023444e-01
12                                    -1.2575506677833914e-02
13                                     1.9786668345095570e-01
14                                     2.0302862781566022e-01
15                                     1.4850449854419467e-01
16                                     1.3958475782211455e-01
17                                     5.7222868545153105e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 506
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4083853287321662e+00
1                                      1.3977287546765722e+00
2                                      9.7229419332254785e-01
3                                      1.3602762666901240e+00
4                                      9.6864220238194021e-01
5                                      1.2989670918646021e+00
6                                      9.2911574352857573e-01
7                                      1.4403316403386557e+00
8                                      9.6900186921406839e-01
9                                      1.3763096729427158e+00
10                                     9.7189023114984585e-01
11                                     9.6726135124074286e-01
12                                     8.7860669941586045e-01
13                                     9.7542457288797324e-01
14                                     9.1215647241109643e-01
15                                     9.0675276474719035e-01
16                                     8.9750406636901081e-01
17                                     6.2881769506208984e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1240185278214732e+00
1                                      6.2096473626999220e+00
2                                      5.8107526688037465e+00
3                                      6.2159135608156584e+00
4                                      6.1268922429957442e+00
5                                      6.1374321862793595e+00
6                                      8.5621603183035655e-01
7                                      8.5455371919592849e-01
8                                      8.6061981953617928e-01
9                                      8.6286123688722427e-01
10                                     8.5648497726407946e-01
11                                     6.1504777431199207e+00
12                                     7.4067021284216432e+00
13                                     7.2138417295506030e-01
14                                     7.2235869930939467e-01
15                                     8.2682382798383081e-01
16                                     9.2359616970430636e-01
17                                     2.8333264924376373e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2401852782147316e-01
1                                     -2.0964736269992201e-01
2                                      1.8924733119625348e-01
3                                     -2.1591356081565838e-01
4                                     -1.2689224299574420e-01
5                                     -1.3743218627935949e-01
6                                      1.4378396816964345e-01
7                                      1.4544628080407151e-01
8                                      1.3938018046382072e-01
9                                      1.3713876311277573e-01
10                                     1.4351502273592054e-01
11                                    -1.5047774311992068e-01
12                                    -4.0670212842164322e-01
13                                     2.7861582704493970e-01
14                                     2.7764130069060533e-01
15                                     1.7317617201616919e-01
16                                     7.6403830295693642e-02
17                                     6.6673507562362744e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8771586531690900e+00
1                                      3.9424833046422343e+00
2                                      3.5954941039810189e+00
3                                      3.8971922660882159e+00
4                                      3.8943593901561595e+00
5                                      3.8882926281789381e+00
6                                      9.6493809990477841e-01
7                                      9.6399568100790267e-01
8                                      9.7124500055534346e-01
9                                      9.7637641792618812e-01
10                                     9.6518896190797077e-01
11                                     3.7179232011658172e+00
12                                     3.3520083938740530e+00
13                                     9.2867780822473112e-01
14                                     9.2656557397963690e-01
15                                     9.6749442543349895e-01
16                                     9.7057370695474166e-01
17                                     6.7534762645396285e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8771586531692224e+00
1                                      3.9424833046421215e+00
2                                      3.5954941039808999e+00
3                                      3.8971922660884140e+00
4                                      3.8943593901562279e+00
5                                      3.8882926281792329e+00
6                                      9.6493809990479462e-01
7                                      9.6399568100794919e-01
8                                      9.7124500055532370e-01
9                                      9.7637641792621255e-01
10                                     9.6518896190796200e-01
11                                     3.7179232011658234e+00
12                                     3.3520083938739766e+00
13                                     9.2867780822470336e-01
14                                     9.2656557397964545e-01
15                                     9.6749442543350661e-01
16                                     9.7057370695475254e-01
17                                     6.7534762645394153e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 506
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671027499089587e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 506
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671027499089587e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831983308281139e+01
   &eCorr [&Type "Double"]      -3.8495236386468759e+00
   &eXC [&Type "Double"]      -9.2681506946928010e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 506
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0094460700000001e-01
   &NPoints [&Type "Integer"] 1696
   &SurfaceArea [&Type "Double"]       6.3909341592600003e+02
$End
$SCF_Timings
   &GeometryIndex 506
   &TOTAL [&Type "Double"]       1.3303671999999999e+01
   &PREP [&Type "Double"]       3.3925559999999999e+00
   &FOCK [&Type "Double"]       1.1777670999999998e+01
   &DENS [&Type "Double"]       6.8137000000000114e-02
   &ETOT [&Type "Double"]       4.9889000000001182e-02
   &POP [&Type "Double"]       1.6427060000000004e+00
   &TRAFO [&Type "Double"]       4.6517999999998949e-02
   &DIIS [&Type "Double"]       6.4235000000000042e-02
   &SOSCF [&Type "Double"]       1.9895400000000141e-01
   &XC [&Type "Double"]       7.2569379999999990e+00
   &FOCKSTART [&Type "Double"]       3.1422999999999757e-02
   &SOLV [&Type "Double"]       5.2050199999999958e-01
   &SOLV_INIT [&Type "Double"]       1.2801699999999983e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       5.1326000000011973e-02
   &INT_DENS [&Type "Double"]       5.3883999999999155e-02
   &INT_DENSIO [&Type "Double"]       2.1101165940000001e+03
   &INT_FUNC [&Type "Double"]       4.7090000000000742e-03
   &INT_POT [&Type "Double"]       5.2425999999990758e-02
   &INT_POTIO [&Type "Double"]       5.9500000000030084e-03
   &INT_SUM [&Type "Double"]       2.8269999999999129e-03
   &SPLITRIJ [&Type "Double"]       4.9583600000000239e-01
   &COSX [&Type "Double"]       4.1438450000000007e+00
$End
$VdW_Correction
   &GeometryIndex 506
   &vdW [&Type "Double"]      -3.5041535564568238e-02
$End
$Single_Point_Data
   &GeometryIndex 506
   &FinalEnergy [&Type "Double"]      -1.9671377914445231e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 506
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.6989068030387915e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7988864790149318e+01
1                                      1.4172944725735185e+01
2                                     -8.8919759371408247e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4744062670290354e+01
1                                     -1.2423424787612486e+01
2                                      1.1930902172451230e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2448021198589636e+00
1                                      1.7495199381226989e+00
2                                      3.0389262353104052e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 507
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.813311679141    3.914468636780    3.504766344570
              C     -3.569388761151    5.072019922974    2.772883573352
              C     -1.243005167051    4.069194822019    3.505861540404
              C     -1.199695736885    1.880280529967    4.984013543929
              C     -3.437188272709    0.731192733971    5.724149555461
              C     -5.751881487546    1.746014498421    4.985374343823
              H     -7.605078944375    4.710511895601    2.921219995503
              H     -7.495661390076    0.841963145616    5.556413399114
              H     -3.621017314142    6.766953489794    1.625561615045
              H      0.589335246111    1.046417913229    5.531070040029
              H     -3.379829825562   -0.967304206456    6.862805727340
              C      1.125915027002    5.360363344451    2.718284250384
              N      2.875696872599    6.043128415138    4.778082335995
              H      3.292416057651    4.485127466606    5.824478571222
              H      1.966228577698    7.245488296869    5.981899763305
              H      0.791745248074    6.988067425059    1.521567039442
              H      2.644548958577    3.603212407673    1.012081079371
              Cu     6.062066552488    7.581721860300    3.724475920032
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 507
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2405639850576833e-01
1                                     -2.0976440391594231e-01
2                                      1.8801323173218609e-01
3                                     -2.1610859761919254e-01
4                                     -1.2711785479146620e-01
5                                     -1.3774230234091966e-01
6                                      1.4365975688731569e-01
7                                      1.4531604090682682e-01
8                                      1.3922131281764316e-01
9                                      1.3703318148657462e-01
10                                     1.4341050673852673e-01
11                                    -1.5009443210103512e-01
12                                    -4.0753775887442600e-01
13                                     2.7845332736899919e-01
14                                     2.7729158401869658e-01
15                                     1.7241927005845248e-01
16                                     8.1181946829321783e-02
17                                     6.6642158930414652e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 507
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3292539528251712e-01
1                                     -1.0551934724068790e-01
2                                     -1.7794698099038531e-01
3                                     -1.1020943798483263e-01
4                                     -1.3325978382616643e-01
5                                     -1.3115788790801819e-01
6                                      1.5140227019606090e-01
7                                      1.5103054121706816e-01
8                                      1.5368591736028869e-01
9                                      1.5154747127214196e-01
10                                     1.5129742139680702e-01
11                                    -2.2056736053220316e-01
12                                    -1.2685918152925524e-02
13                                     1.9778225554484818e-01
14                                     2.0283765052604996e-01
15                                     1.4842609303946752e-01
16                                     1.4386072549316420e-01
17                                     5.7240176587180969e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 507
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4084622781347678e+00
1                                      1.3978684240014181e+00
2                                      9.7233954283766377e-01
3                                      1.3609730525894723e+00
4                                      9.6869527807843225e-01
5                                      1.2993575680983560e+00
6                                      9.2825102749932686e-01
7                                      1.4400668102782319e+00
8                                      9.6906959942799964e-01
9                                      1.3766406490263803e+00
10                                     9.7191865363366547e-01
11                                     9.6730465734200555e-01
12                                     8.7792965797410993e-01
13                                     9.7579905046668536e-01
14                                     9.1454405095855829e-01
15                                     9.0686638059550628e-01
16                                     8.9801377597647880e-01
17                                     6.2942967359449631e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1240563985057701e+00
1                                      6.2097644039159441e+00
2                                      5.8119867682678139e+00
3                                      6.2161085976191890e+00
4                                      6.1271178547914644e+00
5                                      6.1377423023409170e+00
6                                      8.5634024311268375e-01
7                                      8.5468395909317374e-01
8                                      8.6077868718235684e-01
9                                      8.6296681851342494e-01
10                                     8.5658949326147382e-01
11                                     6.1500944321010369e+00
12                                     7.4075377588744296e+00
13                                     7.2154667263100047e-01
14                                     7.2270841598130420e-01
15                                     8.2758072994154708e-01
16                                     9.1881805317067800e-01
17                                     2.8333578410695843e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2405639850577010e-01
1                                     -2.0976440391594409e-01
2                                      1.8801323173218609e-01
3                                     -2.1610859761918899e-01
4                                     -1.2711785479146442e-01
5                                     -1.3774230234091700e-01
6                                      1.4365975688731625e-01
7                                      1.4531604090682626e-01
8                                      1.3922131281764316e-01
9                                      1.3703318148657506e-01
10                                     1.4341050673852618e-01
11                                    -1.5009443210103690e-01
12                                    -4.0753775887442956e-01
13                                     2.7845332736899953e-01
14                                     2.7729158401869580e-01
15                                     1.7241927005845292e-01
16                                     8.1181946829322005e-02
17                                     6.6642158930415718e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8773335016523749e+00
1                                      3.9424869975043322e+00
2                                      3.5954841323841586e+00
3                                      3.8967953180532113e+00
4                                      3.8945214489525153e+00
5                                      3.8883563958708596e+00
6                                      9.6495446272071639e-01
7                                      9.6402325937621791e-01
8                                      9.7124346526326644e-01
9                                      9.7626794607426015e-01
10                                     9.6520722938907066e-01
11                                     3.7184490457199324e+00
12                                     3.3520977018513065e+00
13                                     9.2873706524068511e-01
14                                     9.2675546477052795e-01
15                                     9.6765769690809811e-01
16                                     9.6960666809002949e-01
17                                     6.7566704713849646e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8773335016521404e+00
1                                      3.9424869975040435e+00
2                                      3.5954841323842599e+00
3                                      3.8967953180535719e+00
4                                      3.8945214489527888e+00
5                                      3.8883563958709404e+00
6                                      9.6495446272066865e-01
7                                      9.6402325937623556e-01
8                                      9.7124346526319416e-01
9                                      9.7626794607433043e-01
10                                     9.6520722938912407e-01
11                                     3.7184490457198089e+00
12                                     3.3520977018513118e+00
13                                     9.2873706524069144e-01
14                                     9.2675546477052184e-01
15                                     9.6765769690808667e-01
16                                     9.6960666809000029e-01
17                                     6.7566704713838988e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 507
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059202106690e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 507
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059202106690e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834712982643026e+01
   &eCorr [&Type "Double"]      -3.8497765543234834e+00
   &eXC [&Type "Double"]      -9.2684489536966510e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 507
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0096026399999999e-01
   &NPoints [&Type "Integer"] 1698
   &SurfaceArea [&Type "Double"]       6.3858890245800001e+02
$End
$SCF_Timings
   &GeometryIndex 507
   &TOTAL [&Type "Double"]       1.9481365999999998e+01
   &PREP [&Type "Double"]       4.4857680000000002e+00
   &FOCK [&Type "Double"]       1.5392320000000000e+01
   &DENS [&Type "Double"]       1.8387699999999896e-01
   &ETOT [&Type "Double"]       1.9311290000000030e+00
   &POP [&Type "Double"]       2.2229049999999972e+00
   &TRAFO [&Type "Double"]       1.1836400000000324e-01
   &DIIS [&Type "Double"]       1.7412600000000023e-01
   &SOSCF [&Type "Double"]       5.6190399999999840e-01
   &XC [&Type "Double"]       5.2181660000000001e+00
   &FOCKSTART [&Type "Double"]       4.3748000000001674e-02
   &SOLV [&Type "Double"]       1.1928169999999989e+00
   &SOLV_INIT [&Type "Double"]       1.4448699999999981e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.3937000000001731e-01
   &INT_DENS [&Type "Double"]       1.2757399999999386e-01
   &INT_DENSIO [&Type "Double"]       6.4993354020000006e+03
   &INT_FUNC [&Type "Double"]       1.2950999999998380e-02
   &INT_POT [&Type "Double"]       1.1466999999999672e-01
   &INT_POTIO [&Type "Double"]       6.1079999999806844e-03
   &INT_SUM [&Type "Double"]       3.9270000000062311e-03
   &SPLITRIJ [&Type "Double"]       1.0258550000000008e+00
   &COSX [&Type "Double"]       7.6846129999999979e+00
$End
$VdW_Correction
   &GeometryIndex 507
   &vdW [&Type "Double"]      -3.4955849442554893e-02
$End
$Single_Point_Data
   &GeometryIndex 507
   &FinalEnergy [&Type "Double"]      -1.9671408760601116e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 507
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1573519261779681e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.9232339452033263e-05
1                                      4.0772570110800971e-06
2                                      3.4564352006080374e-05
3                                      7.4355328859774497e-06
4                                      6.8318507017657383e-05
5                                     -1.2784810045543730e-04
6                                      5.3800818935723364e-04
7                                     -1.3222995899704105e-04
8                                     -2.5259277408060208e-04
9                                     -5.2391329696544934e-05
10                                    -6.8760031248760265e-05
11                                     1.2367034329371378e-04
12                                     9.4919660037521875e-05
13                                     1.7224360073745163e-05
14                                     1.5773189961776872e-05
15                                    -1.4514806130987623e-05
16                                     2.3275519662496990e-05
17                                    -2.9855591732819948e-05
18                                     9.9062311428911327e-06
19                                    -6.4305209670493981e-06
20                                    -1.0762911045076934e-05
21                                     2.0674954067040959e-06
22                                    -4.7000552796881137e-06
23                                    -1.2013126402870221e-05
24                                    -2.1008546874021477e-06
25                                    -1.9014407259786609e-05
26                                    -2.2083248859567907e-05
27                                     1.3002304474906573e-07
28                                     9.0567976306884569e-06
29                                    -2.8875416032853496e-05
30                                     1.1821270632533860e-05
31                                     5.3078986441854005e-06
32                                     6.1911324240610920e-08
33                                    -4.3576944233090081e-02
34                                     5.0084108748940301e-02
35                                     4.9049002888084149e-02
36                                     9.0053180227080425e-05
37                                    -3.7036992905665843e-04
38                                    -4.5352388143239306e-04
39                                    -9.6676065944755374e-06
40                                     5.0522664331311169e-06
41                                     1.6495081199550011e-05
42                                    -1.0551558658885551e-04
43                                     4.1652796717111732e-05
44                                    -2.7529991338112172e-05
45                                     2.0332654964372378e-04
46                                    -2.4669607278741035e-04
47                                    -2.0826943719963879e-04
48                                     4.2812019530096578e-02
49                                    -4.9390709305472361e-02
50                                    -4.8043823792853116e-02
51                                    -2.7785698600854255e-05
52                                    -1.9164201248831898e-05
53                                    -2.2389721172931884e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 508
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.812953973263    3.916112648155    3.506858551826
              C     -3.568537366864    5.072851076086    2.774988723960
              C     -1.242328368182    4.067856489452    3.505510033455
              C     -1.199947550047    1.877937879827    4.982087233487
              C     -3.437933726794    0.729808703665    5.722693666482
              C     -5.752296419757    1.746606222594    4.985943602890
              H     -7.604496064880    4.713842974156    2.924870370181
              H     -7.496370687417    0.843387430697    5.557428924420
              H     -3.619678829966    6.768765889078    1.629089425974
              H      0.588744936129    1.042457696774    5.527917066657
              H     -3.381123969149   -0.969452289957    6.860266060795
              C      1.128720711217    5.356278127995    2.715303348013
              N      2.874633287050    6.045666380052    4.777768372032
              H      3.292588636237    4.489905647164    5.826963682664
              H      1.961453329827    7.247883317644    5.978720607875
              H      0.793248771113    6.983733799692    1.518108852035
              H      2.648291405890    3.596216386963    1.012938738079
              Cu     6.059879840417    7.588964217975    3.727531377498
$End
$SCF_Energy
   &GeometryIndex 508
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059381631571e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 508
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059381631571e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834214677097378e+01
   &eCorr [&Type "Double"]      -3.8497332525036452e+00
   &eXC [&Type "Double"]      -9.2683947929601018e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 508
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0094757100000000e-01
   &NPoints [&Type "Integer"] 1698
   &SurfaceArea [&Type "Double"]       6.3861825707000003e+02
$End
$SCF_Timings
   &GeometryIndex 508
   &TOTAL [&Type "Double"]       1.1177603000000000e+01
   &PREP [&Type "Double"]       3.3280620000000001e+00
   &FOCK [&Type "Double"]       8.3153709999999972e+00
   &DENS [&Type "Double"]       1.1405700000000252e-01
   &ETOT [&Type "Double"]       1.1042460000000007e+00
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.5975000000000321e-02
   &DIIS [&Type "Double"]       6.3702000000000147e-02
   &SOSCF [&Type "Double"]       3.0532399999999793e-01
   &XC [&Type "Double"]       2.0218360000000004e+00
   &FOCKSTART [&Type "Double"]       3.6248999999996201e-02
   &SOLV [&Type "Double"]       6.8735800000000147e-01
   &SOLV_INIT [&Type "Double"]       1.1699899999999985e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.9882999999992812e-02
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              H      3.241231171620    4.562516381603    5.878696118209
              H      1.893017902146    7.316574595013    5.919657450338
              H      0.821109884154    6.914382542355    1.447828818956
              H      2.708795600947    3.516593571480    1.084703727045
              Cu     6.041120579396    7.622315761578    3.761416186816
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 514
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2493544349195496e-01
1                                     -2.0895415209785906e-01
2                                      1.8553436604044027e-01
3                                     -2.1533339639279703e-01
4                                     -1.2649513520050260e-01
5                                     -1.3680472848092151e-01
6                                      1.4370098137547205e-01
7                                      1.4541444799676828e-01
8                                      1.3929195884270851e-01
9                                      1.3833432522984723e-01
10                                     1.4342041782283843e-01
11                                    -1.5364390426861441e-01
12                                    -4.0664738628057950e-01
13                                     2.7868908144703153e-01
14                                     2.7738293751998189e-01
15                                     1.7203262536947017e-01
16                                     8.3354330423394241e-02
17                                     6.6565867414545110e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 514
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3295909458247390e-01
1                                     -1.0579621485504553e-01
2                                     -1.7817984292142608e-01
3                                     -1.1007813520219578e-01
4                                     -1.3318916130931679e-01
5                                     -1.3106489699760537e-01
6                                      1.5138904889461424e-01
7                                      1.5105229858520786e-01
8                                      1.5367053987171786e-01
9                                      1.5189913777334474e-01
10                                     1.5128736840633616e-01
11                                    -2.2044684631770117e-01
12                                    -1.3297787971970898e-02
13                                     1.9800737725778661e-01
14                                     2.0259547051138649e-01
15                                     1.4816343306889579e-01
16                                     1.4480689113739054e-01
17                                     5.7214041465125121e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 514
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4070700412366224e+00
1                                      1.3983509485769894e+00
2                                      9.7231258303361889e-01
3                                      1.3609023823566289e+00
4                                      9.6912876354156985e-01
5                                      1.3007156030311962e+00
6                                      9.2438465510054979e-01
7                                      1.4389549582559196e+00
8                                      9.6934771263324038e-01
9                                      1.3757899783356811e+00
10                                     9.7208127069334838e-01
11                                     9.6723412195903413e-01
12                                     8.7742525151716722e-01
13                                     9.7581593531551436e-01
14                                     9.1860304114161739e-01
15                                     9.0695718446348095e-01
16                                     8.9832130576072000e-01
17                                     6.2954082306281123e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1249354434919523e+00
1                                      6.2089541520978644e+00
2                                      5.8144656339595606e+00
3                                      6.2153333963927926e+00
4                                      6.1264951352004973e+00
5                                      6.1368047284809180e+00
6                                      8.5629901862452740e-01
7                                      8.5458555200323127e-01
8                                      8.6070804115729160e-01
9                                      8.6166567477015366e-01
10                                     8.5657958217716124e-01
11                                     6.1536439042686117e+00
12                                     7.4066473862805804e+00
13                                     7.2131091855296869e-01
14                                     7.2261706248001822e-01
15                                     8.2796737463053005e-01
16                                     9.1664566957660609e-01
17                                     2.8334341325854552e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2493544349195229e-01
1                                     -2.0895415209786439e-01
2                                      1.8553436604043938e-01
3                                     -2.1533339639279259e-01
4                                     -1.2649513520049727e-01
5                                     -1.3680472848091796e-01
6                                      1.4370098137547260e-01
7                                      1.4541444799676873e-01
8                                      1.3929195884270840e-01
9                                      1.3833432522984634e-01
10                                     1.4342041782283876e-01
11                                    -1.5364390426861174e-01
12                                    -4.0664738628058039e-01
13                                     2.7868908144703131e-01
14                                     2.7738293751998178e-01
15                                     1.7203262536946995e-01
16                                     8.3354330423393908e-02
17                                     6.6565867414544755e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8774853438509060e+00
1                                      3.9430269183405233e+00
2                                      3.5933975693985136e+00
3                                      3.8983756614321727e+00
4                                      3.8914224325853528e+00
5                                      3.8871207755469319e+00
6                                      9.6497526782920917e-01
7                                      9.6397989612074186e-01
8                                      9.7104756956303784e-01
9                                      9.7560472440987811e-01
10                                     9.6515097566804053e-01
11                                     3.7218904210929757e+00
12                                     3.3523497406172051e+00
13                                     9.2855792170549534e-01
14                                     9.2677950281616850e-01
15                                     9.6788843458759388e-01
16                                     9.7005696298866084e-01
17                                     6.7688177857973386e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8774853438511121e+00
1                                      3.9430269183403990e+00
2                                      3.5933975693985234e+00
3                                      3.8983756614320706e+00
4                                      3.8914224325851157e+00
5                                      3.8871207755466877e+00
6                                      9.6497526782929444e-01
7                                      9.6397989612071244e-01
8                                      9.7104756956298033e-01
9                                      9.7560472440989943e-01
10                                     9.6515097566799035e-01
11                                     3.7218904210930699e+00
12                                     3.3523497406172211e+00
13                                     9.2855792170548690e-01
14                                     9.2677950281616917e-01
15                                     9.6788843458758778e-01
16                                     9.7005696298866451e-01
17                                     6.7688177857979781e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 514
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059342890019e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 514
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059342890019e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833579819336506e+01
   &eCorr [&Type "Double"]      -3.8496631208912850e+00
   &eXC [&Type "Double"]      -9.2683242940227785e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 514
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0082491600000000e-01
   &NPoints [&Type "Integer"] 1694
   &SurfaceArea [&Type "Double"]       6.3807533061200002e+02
$End
$SCF_Timings
   &GeometryIndex 514
   &TOTAL [&Type "Double"]       2.0394134999999999e+01
   &PREP [&Type "Double"]       2.7762189999999998e+00
   &FOCK [&Type "Double"]       1.6860368000000001e+01
   &DENS [&Type "Double"]       1.0755899999999841e-01
   &ETOT [&Type "Double"]       7.8818999999995754e-02
   &POP [&Type "Double"]       1.7472549999999991e+00
   &TRAFO [&Type "Double"]       4.4747999999998456e-02
   &DIIS [&Type "Double"]       5.8867999999999476e-02
   &SOSCF [&Type "Double"]       3.3725900000000308e-01
   &XC [&Type "Double"]       7.3084890000000033e+00
   &FOCKSTART [&Type "Double"]       3.6937000000000442e-02
   &SOLV [&Type "Double"]       7.9550699999999885e-01
   &SOLV_INIT [&Type "Double"]       1.2463399999999991e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.8416999999969779e-02
   &INT_DENS [&Type "Double"]       8.8846000000000647e-02
   &INT_DENSIO [&Type "Double"]       4.3095952389999993e+03
   &INT_FUNC [&Type "Double"]       1.2106999999998092e-02
   &INT_POT [&Type "Double"]       8.7813999999993175e-02
   &INT_POTIO [&Type "Double"]       7.1289999999990528e-03
   &INT_SUM [&Type "Double"]       2.2480000000011380e-03
   &SPLITRIJ [&Type "Double"]       7.3780800000000157e-01
   &COSX [&Type "Double"]       1.0298399000000002e+01
$End
$VdW_Correction
   &GeometryIndex 514
   &vdW [&Type "Double"]      -3.4953942100487231e-02
$End
$Single_Point_Data
   &GeometryIndex 514
   &FinalEnergy [&Type "Double"]      -1.9671408882311023e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 514
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.6990715107813195e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7923518472294308e+01
1                                      1.4316354362749877e+01
2                                     -7.9089885607637500e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4689146965852643e+01
1                                     -1.2546352295746093e+01
2                                      1.0893342477352750e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2343715064416649e+00
1                                      1.7700020670037837e+00
2                                      2.9843539165889998e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 515
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.803486913504    3.942706048649    3.543849335629
              C     -3.555774392083    5.082549033313    2.794678171382
              C     -1.232474731744    4.044601344538    3.485902042524
              C     -1.194727829466    1.839041531059    4.938824327329
              C     -3.435444236877    0.707129825969    5.695872625136
              C     -5.747595035037    1.757197257279    4.999250767556
              H     -7.593445413301    4.764891963991    2.991824458184
              H     -7.494176574655    0.866280661594    5.582319573501
              H     -3.602915133314    6.789973054897    1.665793437940
              H      0.593514859369    0.981232276642    5.451121314933
              H     -3.383235962736   -1.005355333121    6.813686672290
              C      1.146105307089    5.320531393104    2.694153211779
              N      2.842880523315    6.084062034189    4.774006535108
              H      3.242517721366    4.560854380237    5.877266460498
              H      1.894907282852    7.315222447844    5.917236325858
              H      0.822878481090    6.911638985442    1.445561788716
              H      2.689304985971    3.536994315609    1.104788111247
              Cu     6.043061023227    7.619271376775    3.758853478711
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 515
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2496565319485864e-01
1                                     -2.0902262435701502e-01
2                                      1.8442006043632020e-01
3                                     -2.1555532624808826e-01
4                                     -1.2669618602287436e-01
5                                     -1.3713078569681514e-01
6                                      1.4357939805047215e-01
7                                      1.4529025795979811e-01
8                                      1.3913007279977607e-01
9                                      1.3823222354748677e-01
10                                     1.4333160213270968e-01
11                                    -1.5324294651353121e-01
12                                    -4.0748626462513471e-01
13                                     2.7852280072027147e-01
14                                     2.7704023027203406e-01
15                                     1.7124623518705606e-01
16                                     8.7959136536518989e-02
17                                     6.6534776901548653e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 515
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3310747295784253e-01
1                                     -1.0608890606880639e-01
2                                     -1.7790356034222654e-01
3                                     -1.1033177636443892e-01
4                                     -1.3335694708697243e-01
5                                     -1.3139279117243685e-01
6                                      1.5133109442637815e-01
7                                      1.5099506635367188e-01
8                                      1.5358617516168604e-01
9                                      1.5184755173995956e-01
10                                     1.5124020595850163e-01
11                                    -2.2294466195600826e-01
12                                    -1.3378472118925622e-02
13                                     1.9792312783955590e-01
14                                     2.0240970567900518e-01
15                                     1.4809277765427553e-01
16                                     1.4877600509195743e-01
17                                     5.7230287816222614e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 515
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4070647012880759e+00
1                                      1.3984347564518260e+00
2                                      9.7237997348358340e-01
3                                      1.3614207350650938e+00
4                                      9.6920243417248997e-01
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6                                      9.2357819924115658e-01
7                                      1.4386901714976839e+00
8                                      9.6943177405795533e-01
9                                      1.3760914356297158e+00
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11                                     9.6728691672457456e-01
12                                     8.7671865288980488e-01
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                                                         0

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7                                                        1
8                                                        1
9                                                        1
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12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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4                                      6.1266961860228735e+00
5                                      6.1371307856968169e+00
6                                      8.5642060194952818e-01
7                                      8.5470974204020178e-01
8                                      8.6086992720022448e-01
9                                      8.6176777645251335e-01
10                                     8.5666839786729065e-01
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12                                     7.4074862646251276e+00
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14                                     7.2295976972796594e-01
15                                     8.2875376481294394e-01
16                                     9.1204086346348090e-01
17                                     2.8334652230984521e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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3                                     -2.1555532624808915e-01
4                                     -1.2669618602287347e-01
5                                     -1.3713078569681691e-01
6                                      1.4357939805047182e-01
7                                      1.4529025795979822e-01
8                                      1.3913007279977552e-01
9                                      1.3823222354748665e-01
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12                                    -4.0748626462512760e-01
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16                                     8.7959136536519100e-02
17                                     6.6534776901547943e-01
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                                                         0

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2                                      3.5930540848529926e+00
3                                      3.8979986403477813e+00
4                                      3.8915147076318215e+00
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6                                      9.6499021480883385e-01
7                                      9.6400629390587178e-01
8                                      9.7104522987481601e-01
9                                      9.7547977557027710e-01
10                                     9.6516137174854344e-01
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12                                     3.3523880035680058e+00
13                                     9.2862080513272849e-01
14                                     9.2696604046888353e-01
15                                     9.6806445670421515e-01
16                                     9.6908715699860393e-01
17                                     6.7720734799677018e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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2                                      3.5930540848531889e+00
3                                      3.8979986403481481e+00
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9                                      9.7547977557031185e-01
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15                                     9.6806445670421259e-01
16                                     9.6908715699860981e-01
17                                     6.7720734799684124e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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0                                                        1
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$SCF_Timings
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13                                     1.4716849421113104e-05
14                                     1.5844615752678683e-05
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18                                     1.2916522688594470e-05
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52                                     5.9362500236926729e-06
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   &Method [&Type "String"] "SCF"
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$DFT_Energy
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671091373885104e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 517
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671091373885104e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835616705976406e+01
   &eCorr [&Type "Double"]      -3.8498486278478290e+00
   &eXC [&Type "Double"]      -9.2685465333824240e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 517
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0080652200000000e-01
   &NPoints [&Type "Integer"] 1694
   &SurfaceArea [&Type "Double"]       6.3766881397500003e+02
$End
$SCF_Timings
   &GeometryIndex 517
   &TOTAL [&Type "Double"]       1.6807608999999999e+01
   &PREP [&Type "Double"]       3.0043910000000000e+00
   &FOCK [&Type "Double"]       1.4941810999999996e+01
   &DENS [&Type "Double"]       1.2767600000000101e-01
   &ETOT [&Type "Double"]       1.0899500000000106e-01
   &TRAFO [&Type "Double"]       4.9164999999998571e-02
   &DIIS [&Type "Double"]       7.1047000000000082e-02
   &SOSCF [&Type "Double"]       4.2590900000000254e-01
   &XC [&Type "Double"]       4.0123819999999979e+00
   &FOCKSTART [&Type "Double"]       3.9152999999997995e-02
   &SOLV [&Type "Double"]       8.8508599999999937e-01
   &SOLV_INIT [&Type "Double"]       1.1338099999999995e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.5748999999995412e-02
   &INT_DENS [&Type "Double"]       7.8277000000010588e-02
   &INT_DENSIO [&Type "Double"]       5.1894515030000002e+03
   &INT_FUNC [&Type "Double"]       8.5519999999812413e-03
   &INT_POT [&Type "Double"]       6.9098000000021642e-02
   &INT_POTIO [&Type "Double"]       4.3470000000178644e-03
   &INT_SUM [&Type "Double"]       9.3638000000002108e-02
   &SPLITRIJ [&Type "Double"]       1.0408070000000040e+00
   &COSX [&Type "Double"]       7.0674070000000011e+00
$End
$VdW_Correction
   &GeometryIndex 517
   &vdW [&Type "Double"]      -3.4831079467253882e-02
$End
$Single_Point_Data
   &GeometryIndex 517
   &FinalEnergy [&Type "Double"]      -1.9671439684679776e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 517
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1475686210971732e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.1988965741903460e-06
1                                     -9.2964112326717426e-06
2                                     -1.7128169601076268e-05
3                                     -2.4723943866004656e-05
4                                     -4.3701453528056168e-05
5                                     -3.9103172033640800e-05
6                                      1.7477491234183982e-05
7                                      3.2140057376918755e-05
8                                      6.1910520078347638e-05
9                                     -9.3938372099026512e-06
10                                     4.1309621191307168e-05
11                                    -3.8760939915128301e-06
12                                    -4.8047241344579259e-06
13                                     7.7846180838070551e-07
14                                    -1.1438491378557291e-05
15                                    -1.0793678900224493e-06
16                                    -1.5417835556631065e-05
17                                    -6.0603628638928025e-06
18                                    -3.1167821094651928e-06
19                                    -8.7596443354454880e-06
20                                    -1.2349779219839843e-05
21                                    -4.5928644005585498e-07
22                                    -5.5920914464730441e-06
23                                    -2.1058682145750572e-06
24                                     6.7412771741650441e-06
25                                    -3.4717330147100820e-07
26                                     3.5772667592089569e-06
27                                    -1.4656533337345157e-05
28                                    -1.3735362931381308e-05
29                                     2.9941742652232777e-05
30                                     8.6178433764903242e-07
31                                     2.6696391178992400e-06
32                                     6.6833609789420268e-06
33                                    -4.4110504872178900e-02
34                                     5.1001857354748679e-02
35                                     4.5049629384414508e-02
36                                    -1.0034632770932362e-04
37                                     2.4191855515173853e-05
38                                     2.9536463635388758e-05
39                                     2.2050811632648643e-05
40                                     2.9156803493800300e-05
41                                     1.8640733338496615e-05
42                                     2.1487229312735134e-05
43                                    -1.1686520975523284e-05
44                                     2.7326913632758277e-05
45                                     1.5404713464430361e-05
46                                     1.9098801132891159e-05
47                                    -4.7462888871921611e-06
48                                     4.4156622001685727e-02
49                                    -5.1059019620031787e-02
50                                    -4.5120745632644857e-02
51                                     2.6241274014147725e-05
52                                     1.6353607254255545e-05
53                                    -9.6925501654280004e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 518
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.801326166871    3.948932847328    3.552622925019
              C     -3.552683475427    5.084967073067    2.800207711395
              C     -1.230190050927    4.039575557318    3.482113951828
              C     -1.194281226416    1.830476799170    4.929440933907
              C     -3.435777897507    0.702173747779    5.690154302304
              C     -5.747099907362    1.759584533782    5.002387833308
              H     -7.590725118330    4.776862742102    3.007336822123
              H     -7.494328398795    0.871545458012    5.587937156113
              H     -3.598572451815    6.795385539698    1.675732288500
              H      0.593668423698    0.968056223772    5.435416222151
              H     -3.384793179570   -1.013019700985    6.803884008924
              C      1.153261402436    5.309324148104    2.686188285359
              N      2.835653746102    6.093077350727    4.773296561616
              H      3.232171408912    4.578201365382    5.889218903432
              H      1.877131912752    7.328683133371    5.902341645484
              H      0.828235066096    6.896996730244    1.432874780375
              H      2.703750494229    3.516721760844    1.114211365716
              Cu     6.037799380356    7.631277288296    3.769622940769
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 518
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2516807845268385e-01
1                                     -2.0886019208815032e-01
2                                      1.8318851569327510e-01
3                                     -2.1538687126125211e-01
4                                     -1.2656662361932369e-01
5                                     -1.3688764146851362e-01
6                                      1.4358495534730331e-01
7                                      1.4530313223574720e-01
8                                      1.3910430964967579e-01
9                                      1.3842205496099291e-01
10                                     1.4331434223094131e-01
11                                    -1.5340761982242501e-01
12                                    -4.0739335176501257e-01
13                                     2.7846255675982978e-01
14                                     2.7718177042958558e-01
15                                     1.7073812631174745e-01
16                                     8.9438377998220853e-02
17                                     6.6493223685959180e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 518
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3310564368066213e-01
1                                     -1.0633606302565290e-01
2                                     -1.7784255161436047e-01
3                                     -1.1043554321957938e-01
4                                     -1.3337512484840541e-01
5                                     -1.3138622088382235e-01
6                                      1.5133142490850138e-01
7                                      1.5099818617144134e-01
8                                      1.5357631781705749e-01
9                                      1.5191196069070534e-01
10                                     1.5123022792311047e-01
11                                    -2.2257663446130049e-01
12                                    -1.3732165402956298e-02
13                                     1.9788025494632344e-01
14                                     2.0228844867486639e-01
15                                     1.4801264695957272e-01
16                                     1.4944755603023818e-01
17                                     5.7211292301450456e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 518
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4067874672934411e+00
1                                      1.3983759798195281e+00
2                                      9.7239602029592453e-01
3                                      1.3616070287184237e+00
4                                      9.6928362689050007e-01
5                                      1.3017004108624202e+00
6                                      9.2276077574277104e-01
7                                      1.4381730643174500e+00
8                                      9.6955251024828049e-01
9                                      1.3759934920861743e+00
10                                     9.7215525347170517e-01
11                                     9.6728555089018964e-01
12                                     8.7673770424640751e-01
13                                     9.7643211912287242e-01
14                                     9.2142471936330472e-01
15                                     9.0711309448222299e-01
16                                     8.9898001729794563e-01
17                                     6.3049381343795363e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1251680784526803e+00
1                                      6.2088601920881512e+00
2                                      5.8168114843067240e+00
3                                      6.2153868712612486e+00
4                                      6.1265666236193228e+00
5                                      6.1368876414685101e+00
6                                      8.5641504465269680e-01
7                                      8.5469686776425280e-01
8                                      8.6089569035032476e-01
9                                      8.6157794503900709e-01
10                                     8.5668565776905903e-01
11                                     6.1534076198224232e+00
12                                     7.4073933517650117e+00
13                                     7.2153744324017066e-01
14                                     7.2281822957041397e-01
15                                     8.2926187368825244e-01
16                                     9.1056162200177893e-01
17                                     2.8335067763140405e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2516807845268030e-01
1                                     -2.0886019208815121e-01
2                                      1.8318851569327599e-01
3                                     -2.1538687126124856e-01
4                                     -1.2656662361932280e-01
5                                     -1.3688764146851007e-01
6                                      1.4358495534730320e-01
7                                      1.4530313223574720e-01
8                                      1.3910430964967524e-01
9                                      1.3842205496099291e-01
10                                     1.4331434223094097e-01
11                                    -1.5340761982242324e-01
12                                    -4.0739335176501168e-01
13                                     2.7846255675982934e-01
14                                     2.7718177042958603e-01
15                                     1.7073812631174756e-01
16                                     8.9438377998221075e-02
17                                     6.6493223685959535e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8775380097229544e+00
1                                      3.9428238416093189e+00
2                                      3.5935625369084434e+00
3                                      3.8982413154597975e+00
4                                      3.8907262292239313e+00
5                                      3.8867703700698577e+00
6                                      9.6499816444400488e-01
7                                      9.6400409982332225e-01
8                                      9.7097734345446640e-01
9                                      9.7531416668698467e-01
10                                     9.6515207898521171e-01
11                                     3.7232124368991464e+00
12                                     3.3528790956079497e+00
13                                     9.2868131546589672e-01
14                                     9.2695285561942065e-01
15                                     9.6825796331062519e-01
16                                     9.6913698582733876e-01
17                                     6.7788449675848739e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8775380097228709e+00
1                                      3.9428238416094112e+00
2                                      3.5935625369086797e+00
3                                      3.8982413154597682e+00
4                                      3.8907262292242812e+00
5                                      3.8867703700699066e+00
6                                      9.6499816444395792e-01
7                                      9.6400409982331148e-01
8                                      9.7097734345450681e-01
9                                      9.7531416668690851e-01
10                                     9.6515207898529609e-01
11                                     3.7232124368992867e+00
12                                     3.3528790956080528e+00
13                                     9.2868131546591082e-01
14                                     9.2695285561943741e-01
15                                     9.6825796331064029e-01
16                                     9.6913698582735697e-01
17                                     6.7788449675843054e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 518
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671090969381639e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 518
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671090969381639e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835650431696706e+01
   &eCorr [&Type "Double"]      -3.8498457548167542e+00
   &eXC [&Type "Double"]      -9.2685496186513461e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 518
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0079550000000000e-01
   &NPoints [&Type "Integer"] 1698
   &SurfaceArea [&Type "Double"]       6.3766940184999999e+02
$End
$SCF_Timings
   &GeometryIndex 518
   &TOTAL [&Type "Double"]       9.2649480000000004e+00
   &PREP [&Type "Double"]       2.8671189999999998e+00
   &FOCK [&Type "Double"]       7.3212080000000013e+00
   &DENS [&Type "Double"]       6.3923000000000840e-02
   &ETOT [&Type "Double"]       4.4519699999999673e-01
   &POP [&Type "Double"]       1.7135719999999992e+00
   &TRAFO [&Type "Double"]       4.7080999999998596e-02
   &DIIS [&Type "Double"]       6.3053000000000026e-02
   &SOSCF [&Type "Double"]       2.1068100000000012e-01
   &XC [&Type "Double"]       1.4803839999999999e+00
   &FOCKSTART [&Type "Double"]       3.0003000000000668e-02
   &SOLV [&Type "Double"]       4.9324499999999993e-01
   &SOLV_INIT [&Type "Double"]       1.1538199999999987e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       5.2165999999998824e-02
   &INT_DENS [&Type "Double"]       5.5763000000006002e-02
   &INT_DENSIO [&Type "Double"]       1.5667191990000001e+03
   &INT_FUNC [&Type "Double"]       4.5759999999965828e-03
   &INT_POT [&Type "Double"]       5.6510000000000282e-02
   &INT_POTIO [&Type "Double"]       2.0590000000044739e-03
   &INT_SUM [&Type "Double"]       1.6489999999986793e-03
   &SPLITRIJ [&Type "Double"]       5.5715800000000071e-01
   &COSX [&Type "Double"]       4.7813450000000008e+00
$End
$VdW_Correction
   &GeometryIndex 518
   &vdW [&Type "Double"]      -3.4832067343146672e-02
$End
$Single_Point_Data
   &GeometryIndex 518
   &FinalEnergy [&Type "Double"]      -1.9671439290055071e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 518
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7054312651921322e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7929407304163227e+01
1                                      1.4338941216159514e+01
2                                     -7.8182410872245467e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4686254464307687e+01
1                                     -1.2569808527084536e+01
2                                      1.0687910873918662e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2431528398555400e+00
1                                      1.7691326890749774e+00
2                                      2.8696697866941157e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 519
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.800184703489    3.948399144785    3.551486472783
              C     -3.551296661316    5.083666698313    2.798646945906
              C     -1.229029065903    4.038013238118    3.480920761897
              C     -1.193597425518    1.829432256514    4.929049881059
              C     -3.435337707711    0.701897323152    5.690184717586
              C     -5.746431281719    1.759565473966    5.002046249537
              H     -7.589404829920    4.776523630444    3.005908996778
              H     -7.493851577681    0.872122444888    5.587927203527
              H     -3.596816192912    6.793686834957    1.673550553984
              H      0.594165626727    0.966803130916    5.435329076659
              H     -3.384723538292   -1.012902816487    6.804537100911
              C      1.154696851377    5.306949774074    2.684521515960
              N      2.837272042358    6.091091840942    4.771336374512
              H      3.233463122160    4.576534143490    5.887806839250
              H      1.879027210959    7.327318003198    5.899937692030
              H      0.830012355376    6.894238482346    1.430633076512
              H      2.684179774804    3.537258362470    1.134077769936
              Cu     6.039749962262    7.628224631925    3.767087409495
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 519
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2519126798533087e-01
1                                     -2.0893713860536156e-01
2                                      1.8208918752453052e-01
3                                     -2.1562716451020947e-01
4                                     -1.2675066568423432e-01
5                                     -1.3716510573760932e-01
6                                      1.4347306220374123e-01
7                                      1.4518992348886317e-01
8                                      1.3894300258798209e-01
9                                      1.3833402309675191e-01
10                                     1.4322453208428387e-01
11                                    -1.5289286061472218e-01
12                                    -4.0824189479247153e-01
13                                     2.7830056605652720e-01
14                                     2.7685890917696887e-01
15                                     1.6994314125539833e-01
16                                     9.3817783147047806e-02
17                                     6.6463196730752117e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 519
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3324228364335955e-01
1                                     -1.0659822772354755e-01
2                                     -1.7755103699738939e-01
3                                     -1.1067600832620439e-01
4                                     -1.3351860970439500e-01
5                                     -1.3168639518400482e-01
6                                      1.5127528228080678e-01
7                                      1.5094335729300512e-01
8                                      1.5349519719550941e-01
9                                      1.5186481735358659e-01
10                                     1.5118414077471942e-01
11                                    -2.2493507199442231e-01
12                                    -1.3788997807598236e-02
13                                     1.9780139275623876e-01
14                                     2.0211632534914548e-01
15                                     1.4796303912531950e-01
16                                     1.5307097593901375e-01
17                                     5.7228210331322416e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 519
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4068194441112947e+00
1                                      1.3984580203773307e+00
2                                      9.7244745302399649e-01
3                                      1.3621023766047866e+00
4                                      9.6935577505459869e-01
5                                      1.3020026979064738e+00
6                                      9.2201683811282187e-01
7                                      1.4379310870274720e+00
8                                      9.6961575180365023e-01
9                                      1.3763010787846162e+00
10                                     9.7216997563383623e-01
11                                     9.6731764305395385e-01
12                                     8.7601049234666184e-01
13                                     9.7676884481060577e-01
14                                     9.2370269867580002e-01
15                                     9.0722326091547489e-01
16                                     8.9948037801044245e-01
17                                     6.3107964402393746e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1251912679853380e+00
1                                      6.2089371386053589e+00
2                                      5.8179108124754668e+00
3                                      6.2156271645102068e+00
4                                      6.1267506656842352e+00
5                                      6.1371651057376067e+00
6                                      8.5652693779625866e-01
7                                      8.5481007651113661e-01
8                                      8.6105699741201724e-01
9                                      8.6166597690324820e-01
10                                     8.5677546791571613e-01
11                                     6.1528928606147222e+00
12                                     7.4082418947924769e+00
13                                     7.2169943394347302e-01
14                                     7.2314109082303091e-01
15                                     8.3005685874460133e-01
16                                     9.0618221685295253e-01
17                                     2.8335368032692489e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2519126798533797e-01
1                                     -2.0893713860535890e-01
2                                      1.8208918752453318e-01
3                                     -2.1562716451020680e-01
4                                     -1.2675066568423521e-01
5                                     -1.3716510573760665e-01
6                                      1.4347306220374134e-01
7                                      1.4518992348886339e-01
8                                      1.3894300258798276e-01
9                                      1.3833402309675180e-01
10                                     1.4322453208428387e-01
11                                    -1.5289286061472218e-01
12                                    -4.0824189479247686e-01
13                                     2.7830056605652698e-01
14                                     2.7685890917696909e-01
15                                     1.6994314125539867e-01
16                                     9.3817783147047473e-02
17                                     6.6463196730751051e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8775785304519292e+00
1                                      3.9426963482148052e+00
2                                      3.5932442448369528e+00
3                                      3.8979088629438667e+00
4                                      3.8908445701225691e+00
5                                      3.8868696955125799e+00
6                                      9.6501278375086641e-01
7                                      9.6402864642124619e-01
8                                      9.7098206517624563e-01
9                                      9.7518554809594526e-01
10                                     9.6516754177413189e-01
11                                     3.7237172717707443e+00
12                                     3.3528808817723874e+00
13                                     9.2874532816563726e-01
14                                     9.2712856665218402e-01
15                                     9.6843823157995335e-01
16                                     9.6818171462470648e-01
17                                     6.7820638540747069e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8775785304517294e+00
1                                      3.9426963482145743e+00
2                                      3.5932442448372948e+00
3                                      3.8979088629443694e+00
4                                      3.8908445701225620e+00
5                                      3.8868696955124706e+00
6                                      9.6501278375084476e-01
7                                      9.6402864642125885e-01
8                                      9.7098206517622965e-01
9                                      9.7518554809603664e-01
10                                     9.6516754177412734e-01
11                                     3.7237172717708162e+00
12                                     3.3528808817723732e+00
13                                     9.2874532816564259e-01
14                                     9.2712856665218446e-01
15                                     9.6843823157993991e-01
16                                     9.6818171462472125e-01
17                                     6.7820638540765543e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
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9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 519
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671123415185680e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 519
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671123415185680e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838492629108515e+01
   &eCorr [&Type "Double"]      -3.8501010005551608e+00
   &eXC [&Type "Double"]      -9.2688593629663671e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 519
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0081264800000000e-01
   &NPoints [&Type "Integer"] 1699
   &SurfaceArea [&Type "Double"]       6.3714646131500001e+02
$End
$SCF_Timings
   &GeometryIndex 519
   &TOTAL [&Type "Double"]       1.4021915000000002e+01
   &PREP [&Type "Double"]       3.1772290000000001e+00
   &FOCK [&Type "Double"]       1.1900216999999998e+01
   &DENS [&Type "Double"]       1.8874699999999933e-01
   &ETOT [&Type "Double"]       1.2398400000000187e-01
   &POP [&Type "Double"]       1.6468619999999987e+00
   &TRAFO [&Type "Double"]       1.1478000000000144e-01
   &DIIS [&Type "Double"]       1.9596300000000078e-01
   &SOSCF [&Type "Double"]       4.9580300000000133e-01
   &XC [&Type "Double"]       2.8839470000000018e+00
   &FOCKSTART [&Type "Double"]       4.5833000000000457e-02
   &SOLV [&Type "Double"]       1.0761510000000012e+00
   &SOLV_INIT [&Type "Double"]       1.3152399999999975e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.1503400000002539e-01
   &INT_DENS [&Type "Double"]       1.1788299999998575e-01
   &INT_DENSIO [&Type "Double"]       4.8644309240000002e+03
   &INT_FUNC [&Type "Double"]       1.0213999999978185e-02
   &INT_POT [&Type "Double"]       1.0676399999997876e-01
   &INT_POTIO [&Type "Double"]       5.2300000000036206e-03
   &INT_SUM [&Type "Double"]       5.1689999999977587e-03
   &SPLITRIJ [&Type "Double"]       1.0179010000000015e+00
   &COSX [&Type "Double"]       7.0613260000000047e+00
$End
$VdW_Correction
   &GeometryIndex 519
   &vdW [&Type "Double"]      -3.4679560998413309e-02
$End
$Single_Point_Data
   &GeometryIndex 519
   &FinalEnergy [&Type "Double"]      -1.9671470210795665e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 519
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1425932087136767e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.8066209991502850e-05
1                                      2.3953048217721610e-05
2                                      8.8415800692638344e-06
3                                     -1.2481536911421659e-05
4                                      7.2179790352554902e-06
5                                     -1.4159475686889621e-04
6                                      4.4428699065202738e-04
7                                     -1.3248295578463379e-04
8                                     -1.5272691554182150e-04
9                                     -2.3307000284336274e-05
10                                    -2.6314201382281448e-07
11                                     7.7382018305142774e-05
12                                     5.6280223581847369e-05
13                                     1.6684440942735875e-05
14                                     5.6152159073516146e-06
15                                    -1.0449201905890981e-05
16                                    -1.4893635761777622e-06
17                                    -1.2798346605370241e-05
18                                     9.9355259041236134e-06
19                                    -3.9460492532334421e-06
20                                    -1.2157708103838164e-05
21                                     2.7623925816061784e-06
22                                    -8.4774393829098644e-06
23                                    -1.3228514983141149e-05
24                                     1.0595729071189667e-06
25                                    -7.1742717940438509e-06
26                                    -1.0917533269691010e-05
27                                    -2.2655971990115110e-05
28                                    -1.2120449019278477e-05
29                                     3.4468331961490044e-06
30                                     3.9376488140156680e-06
31                                     5.0881677200605396e-06
32                                     1.6272590310700884e-06
33                                    -4.4385682213738994e-02
34                                     5.1138761198372559e-02
35                                     4.5150984394976224e-02
36                                    -2.0534358890957755e-06
37                                    -3.8124589322335471e-04
38                                    -3.6273885034945527e-04
39                                     1.5284839920508048e-05
40                                     2.0571028296087699e-05
41                                     2.7158413313945514e-05
42                                    -8.4964444198716419e-05
43                                     2.9402969918396047e-05
44                                    -1.7185418917296759e-05
45                                     1.9785720867803431e-04
46                                    -2.0449867875773953e-04
47                                    -1.6215263410710069e-04
48                                     4.3745399053893297e-02
49                                    -5.0497016903168886e-02
50                                    -4.4351349475135061e-02
51                                     3.6723912434473687e-05
52                                     7.0359211941051171e-06
53                                    -3.8205608453963433e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 520
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.799382498768    3.950763449447    3.554663494994
              C     -3.549977943902    5.084788146302    2.801253172918
              C     -1.228086797724    4.036059366483    3.479986341111
              C     -1.193654625141    1.825990728209    4.925812525744
              C     -3.435861269807    0.699846264669    5.687913155679
              C     -5.746513872963    1.760487349817    5.003040054768
              H     -7.588299479949    4.781171310820    3.011507326939
              H     -7.494283136191    0.874271267244    5.589755315683
              H     -3.594864978216    6.795963428594    1.677891701395
              H      0.593795643509    0.961153801699    5.429586336374
              H     -3.385915002376   -1.016121851186    6.800515400004
              C      1.157544549169    5.302359118201    2.681683748457
              N      2.834922272955    6.094806472182    4.770920812715
              H      3.231049770964    4.583473325342    5.891753302730
              H      1.872525130739    7.332027655676    5.894711933709
              H      0.832197444009    6.887925661751    1.425392852562
              H      2.689636256443    3.528901408955    1.138134504365
              Cu     6.037062498811    7.634955693808    3.770466658172
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$SCF_Energy
   &GeometryIndex 520
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                                                         0

0                                     -1.9671123291618107e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 520
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              H      2.720929879554    3.487548162139    1.174384469998
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                                                         0

0                                     -1.9671123515074210e+03
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$Single_Point_Data
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$SCF_Energy
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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44                                    -2.1137539865951705e-05
45                                     6.4887231064618818e-05
46                                    -9.6114246973371287e-05
47                                    -6.4422820084225857e-05
48                                     4.5147145933841303e-02
49                                    -5.2124661722604507e-02
50                                    -4.1777282199512093e-02
51                                    -7.7058355366973336e-06
52                                     4.5531124469656067e-06
53                                     2.4591401314045643e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 526
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.791580286412    3.971571547416    3.584687336753
              C     -3.540065943002    5.093878711676    2.819493997734
              C     -1.221277127322    4.019560968390    3.467174013932
              C     -1.191039169424    1.796693939426    4.893021018901
              C     -3.434968131405    0.681834167482    5.666487717391
              C     -5.742942589588    1.767875460691    5.012742670283
              H     -7.578755478953    4.820372285845    3.064751755503
              H     -7.492531399325    0.890233978517    5.606923755317
              H     -3.581440162296    6.814281730831    1.710115973255
              H      0.596047382398    0.916308585225    5.370891410993
              H     -3.389026863643   -1.044876121218    6.762519425467
              C      1.170260144061    5.276404788843    2.668912069373
              N      2.808696288829    6.127054016879    4.768002207545
              H      3.188103267117    4.642451517922    5.930121506038
              H      1.820580076735    7.385552337591    5.844691796656
              H      0.855885681715    6.831824022697    1.372605803167
              H      2.734135190558    3.468909308956    1.198450766226
              Cu     6.021813081517    7.658891350844    3.793395413788
$End
$SCF_Energy
   &GeometryIndex 526
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671123077191264e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 526
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671123077191264e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837736034068541e+01
   &eCorr [&Type "Double"]      -3.8500279159806423e+00
   &eXC [&Type "Double"]      -9.2687763950049188e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 526
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0069520200000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3769420709799999e+02
$End
$SCF_Timings
   &GeometryIndex 526
   &TOTAL [&Type "Double"]       1.1132902000000000e+01
   &PREP [&Type "Double"]       3.3602159999999999e+00
   &FOCK [&Type "Double"]       9.2563339999999990e+00
   &DENS [&Type "Double"]       8.7477999999999057e-02
   &ETOT [&Type "Double"]       6.9060000000000343e-02
   &TRAFO [&Type "Double"]       5.5021999999999238e-02
   &DIIS [&Type "Double"]       7.6181999999999306e-02
   &SOSCF [&Type "Double"]       2.6790200000000119e-01
   &XC [&Type "Double"]       1.6449109999999987e+00
   &FOCKSTART [&Type "Double"]       3.0157999999998797e-02
   &SOLV [&Type "Double"]       7.0876999999999946e-01
   &SOLV_INIT [&Type "Double"]       1.3782300000000003e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       9.5968000000012488e-02
   &INT_DENS [&Type "Double"]       8.7656999999988550e-02
   &INT_DENSIO [&Type "Double"]       2.2040787280000000e+03
   &INT_FUNC [&Type "Double"]       8.2020000000193605e-03
   &INT_POT [&Type "Double"]       9.9524000000005053e-02
   &INT_POTIO [&Type "Double"]       4.0629999999710620e-03
   &INT_SUM [&Type "Double"]       2.5159999999981864e-03
   &SPLITRIJ [&Type "Double"]       6.9678799999999974e-01
   &COSX [&Type "Double"]       6.2588290000000022e+00
$End
$VdW_Correction
   &GeometryIndex 526
   &vdW [&Type "Double"]      -3.4681990446692117e-02
$End
$Single_Point_Data
   &GeometryIndex 526
   &FinalEnergy [&Type "Double"]      -1.9671469897095731e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 526
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1412380975748269e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.1426109488031659e-08
1                                     -1.2674860810485793e-05
2                                     -7.8197458977431077e-06
3                                      1.0223456621132900e-05
4                                      9.2798086015371991e-06
5                                     -7.0405598942193531e-06
6                                      1.2155223087578407e-05
7                                     -2.0545580803885347e-05
8                                     -1.9669430536344861e-05
9                                      1.7678007961088415e-05
10                                     6.8377658664529818e-06
11                                     3.8735289743309397e-06
12                                     5.7647262946457169e-06
13                                    -4.4903653073689962e-08
14                                     5.2826779219308664e-06
15                                    -2.9371876515828601e-06
16                                    -2.3956943468026088e-06
17                                    -1.2033378533343869e-05
18                                     2.2574628127418274e-06
19                                    -9.9866150279040482e-06
20                                    -1.9127568170077157e-05
21                                     3.0444238611668749e-07
22                                    -5.1869042114554670e-06
23                                    -1.1538303781056527e-05
24                                    -8.6930252520944079e-07
25                                    -9.7056869511845379e-06
26                                    -1.4155661095985019e-05
27                                    -7.0212542541942631e-06
28                                    -1.2352743341306456e-06
29                                     1.0810192744318457e-05
30                                     2.5795041046985414e-06
31                                    -7.4965776349972995e-07
32                                     3.2904420442909595e-06
33                                    -4.5001589959744952e-02
34                                     5.2001489355550198e-02
35                                     4.2307967318196534e-02
36                                     5.8600098552820650e-06
37                                    -1.8969950078773657e-05
38                                    -1.4400991506455346e-05
39                                     9.8397531742523887e-07
40                                     3.0398023804805487e-06
41                                     8.6131498122460847e-06
42                                    -2.0056071312594514e-05
43                                     1.5248474735622491e-05
44                                    -3.0145768767563474e-06
45                                     7.5202397181525370e-06
46                                    -1.2526465384271818e-05
47                                    -7.5356055044268190e-06
48                                     4.4963458643072156e-02
49                                    -5.1953009177636643e-02
50                                    -4.2239187685224999e-02
51                                     3.6658558409824200e-06
52                                     1.1135167585256660e-05
53                                     1.5686118044066816e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 527
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.791690538314    3.971238587124    3.584129322998
              C     -3.540181236583    5.093661547041    2.819111940781
              C     -1.221349825765    4.019799685423    3.467390217795
              C     -1.191108903075    1.797198907341    4.893647395326
              C     -3.435037394594    0.682186503981    5.666916517471
              C     -5.743032296789    1.767804511541    5.012595622782
              H     -7.578879222585    4.819754906086    3.063778843466
              H     -7.492607311287    0.890057739726    5.606666817857
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              H      0.595996402730    0.917138579891    5.372095834383
              H     -3.389065361943   -1.044274479520    6.763327772516
              C      1.170210080980    5.276646914888    2.668965383033
              N      2.809170192192    6.126374661018    4.768068905653
              H      3.189127961088    4.641263872740    5.929330824283
              H      1.821306889587    7.384202406606    5.845735666004
              H      0.855401219369    6.832872589421    1.373718748020
              H      2.733414722924    3.469911030283    1.196858659454
              Cu     6.021788063669    7.659064690434    3.793142920513
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 527
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2593828576154475e-01
1                                     -2.0835320254856793e-01
2                                      1.8049964582207956e-01
3                                     -2.1489371820724656e-01
4                                     -1.2660590211128753e-01
5                                     -1.3622819867215519e-01
6                                      1.4349824575956016e-01
7                                      1.4527845173759268e-01
8                                      1.3900663804641056e-01
9                                      1.3920565390977879e-01
10                                     1.4324215263260576e-01
11                                    -1.5572597000664068e-01
12                                    -4.0760090681963401e-01
13                                     2.7835103700401853e-01
14                                     2.7694794431167180e-01
15                                     1.6969926612398534e-01
16                                     9.5499577701331551e-02
17                                     6.6411757107793079e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 527
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3326039126584988e-01
1                                     -1.0679654820947881e-01
2                                     -1.7771657634387772e-01
3                                     -1.1065466559796544e-01
4                                     -1.3344992210580031e-01
5                                     -1.3160951302902024e-01
6                                      1.5126880062817383e-01
7                                      1.5096377575089148e-01
8                                      1.5349603304906823e-01
9                                      1.5211137345277514e-01
10                                     1.5118028704878705e-01
11                                    -2.2472715088005124e-01
12                                    -1.4276509592465736e-02
13                                     1.9798466878973286e-01
14                                     2.0190255899316190e-01
15                                     1.4778051605600551e-01
16                                     1.5377819718491159e-01
17                                     5.7202506607087145e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 527
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   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4058806112302229e+00
1                                      1.3985751082757747e+00
2                                      9.7244132755118928e-01
3                                      1.3616111294603122e+00
4                                      9.6984473783582414e-01
5                                      1.3032725802821217e+00
6                                      9.1917159450417985e-01
7                                      1.4365944099033534e+00
8                                      9.6997728817807372e-01
9                                      1.3757315722593717e+00
10                                     9.7233696396605285e-01
11                                     9.6726933761690204e-01
12                                     8.7558086231215060e-01
13                                     9.7657945017352910e-01
14                                     9.2674708486582014e-01
15                                     9.0736901206282794e-01
16                                     8.9976588348981101e-01
17                                     6.3123403710806247e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1259382857615483e+00
1                                      6.2083532025485697e+00
2                                      5.8195003541779178e+00
3                                      6.2148937182072475e+00
4                                      6.1266059021112902e+00
5                                      6.1362281986721561e+00
6                                      8.5650175424044006e-01
7                                      8.5472154826240709e-01
8                                      8.6099336195358944e-01
9                                      8.6079434609022143e-01
10                                     8.5675784736739424e-01
11                                     6.1557259700066442e+00
12                                     7.4076009068196331e+00
13                                     7.2164896299598125e-01
14                                     7.2305205568832887e-01
15                                     8.3030073387601466e-01
16                                     9.0450042229866801e-01
17                                     2.8335882428922073e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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8                                      1.0000000000000000e+00
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10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2593828576154831e-01
1                                     -2.0835320254856970e-01
2                                      1.8049964582208222e-01
3                                     -2.1489371820724745e-01
4                                     -1.2660590211129019e-01
5                                     -1.3622819867215608e-01
6                                      1.4349824575955994e-01
7                                      1.4527845173759291e-01
8                                      1.3900663804641056e-01
9                                      1.3920565390977857e-01
10                                     1.4324215263260576e-01
11                                    -1.5572597000664423e-01
12                                    -4.0760090681963312e-01
13                                     2.7835103700401875e-01
14                                     2.7694794431167113e-01
15                                     1.6969926612398534e-01
16                                     9.5499577701331995e-02
17                                     6.6411757107792724e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8777042192065778e+00
1                                      3.9428579753096935e+00
2                                      3.5911847716713812e+00
3                                      3.8994045567727387e+00
4                                      3.8884056043953148e+00
5                                      3.8856871385858867e+00
6                                      9.6502961760784045e-01
7                                      9.6398361818619871e-01
8                                      9.7081529911163633e-01
9                                      9.7469229303655069e-01
10                                     9.6514692169205585e-01
11                                     3.7265373314912607e+00
12                                     3.3532167207738990e+00
13                                     9.2871964896353154e-01
14                                     9.2714801759737231e-01
15                                     9.6845775411045043e-01
16                                     9.6850557091852907e-01
17                                     6.7925685161601734e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8777042192063575e+00
1                                      3.9428579753096660e+00
2                                      3.5911847716714140e+00
3                                      3.8994045567727840e+00
4                                      3.8884056043954898e+00
5                                      3.8856871385858298e+00
6                                      9.6502961760779116e-01
7                                      9.6398361818619283e-01
8                                      9.7081529911164655e-01
9                                      9.7469229303654625e-01
10                                     9.6514692169208727e-01
11                                     3.7265373314912669e+00
12                                     3.3532167207740482e+00
13                                     9.2871964896356007e-01
14                                     9.2714801759738419e-01
15                                     9.6845775411045998e-01
16                                     9.6850557091852718e-01
17                                     6.7925685161616656e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 527
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671123236354811e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 527
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671123236354811e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837714529312990e+01
   &eCorr [&Type "Double"]      -3.8500254087669226e+00
   &eXC [&Type "Double"]      -9.2687739938079915e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 527
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0069694400000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3768508635399996e+02
$End
$SCF_Timings
   &GeometryIndex 527
   &TOTAL [&Type "Double"]       8.6901660000000014e+00
   &PREP [&Type "Double"]       3.1518459999999999e+00
   &FOCK [&Type "Double"]       6.4222680000000008e+00
   &DENS [&Type "Double"]       7.1109399999999923e-01
   &ETOT [&Type "Double"]       4.5597999999999139e-02
   &POP [&Type "Double"]       1.7886989999999994e+00
   &TRAFO [&Type "Double"]       5.7498999999999967e-02
   &DIIS [&Type "Double"]       6.3099000000000238e-02
   &SOSCF [&Type "Double"]       1.8707900000000155e-01
   &XC [&Type "Double"]       1.4470779999999968e+00
   &FOCKSTART [&Type "Double"]       2.7615000000000389e-02
   &SOLV [&Type "Double"]       4.9599900000000119e-01
   &SOLV_INIT [&Type "Double"]       1.1847699999999994e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       4.9653000000006386e-02
   &INT_DENS [&Type "Double"]       4.9896000000013707e-02
   &INT_DENSIO [&Type "Double"]       1.6581993779999998e+03
   &INT_FUNC [&Type "Double"]       4.7370000000039880e-03
   &INT_POT [&Type "Double"]       5.1254999999993167e-02
   &INT_POTIO [&Type "Double"]       2.2920000000006269e-03
   &INT_SUM [&Type "Double"]       1.7279999999999518e-03
   &SPLITRIJ [&Type "Double"]       5.4614899999999844e-01
   &COSX [&Type "Double"]       4.6680219999999988e+00
$End
$VdW_Correction
   &GeometryIndex 527
   &vdW [&Type "Double"]      -3.4681767185210037e-02
$End
$Single_Point_Data
   &GeometryIndex 527
   &FinalEnergy [&Type "Double"]      -1.9671470054026663e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 527
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7054724358345532e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7877559706248626e+01
1                                      1.4441404109182457e+01
2                                     -7.1944088961753094e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4641642463597734e+01
1                                     -1.2657868388939551e+01
2                                      9.9938000096485213e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2359172426508920e+00
1                                      1.7835357202429059e+00
2                                      2.7993911134732119e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 528
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.790514435625    3.970697840579    3.583002812315
              C     -3.538753205485    5.092346229666    2.817590436555
              C     -1.220162491054    4.018203492702    3.466264397073
              C     -1.190420080015    1.796109297189    4.893321574970
              C     -3.434598889516    0.681872753355    5.666983053843
              C     -5.742350464482    1.767767058712    5.012262287866
              H     -7.577512900428    4.819423186972    3.062339860901
              H     -7.492122473077    0.890622037208    5.606642416357
              H     -3.579755586014    6.812214474271    1.707366482457
              H      0.596488178264    0.915824880889    5.372093837785
              H     -3.389014042722   -1.044203842339    6.764015818628
              C      1.171679284310    5.274233073493    2.667396748200
              N      2.810819471711    6.124352829767    4.766200981348
              H      3.190443314299    4.639575709613    5.927998878999
              H      1.823230797986    7.382787461355    5.843411142059
              H      0.857220650686    6.830062414637    1.371588799960
              H      2.713435753598    3.490954072018    1.215772934956
              Cu     6.023781079126    7.655979627927    3.790736174048
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 528
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2595262812939723e-01
1                                     -2.0840425137678409e-01
2                                      1.7944340134430625e-01
3                                     -2.1512077985941325e-01
4                                     -1.2680365996234766e-01
5                                     -1.3650185831352957e-01
6                                      1.4339813432635085e-01
7                                      1.4517374684244000e-01
8                                      1.3887219174049714e-01
9                                      1.3913373745368918e-01
10                                     1.4316564474615756e-01
11                                    -1.5515486600648387e-01
12                                    -4.0847206631740995e-01
13                                     2.7819531121253904e-01
14                                     2.7664762643681673e-01
15                                     1.6887609661926883e-01
16                                     9.9681461910782754e-02
17                                     6.6382275733180407e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 528
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
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5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3338485923585353e-01
1                                     -1.0703871893471639e-01
2                                     -1.7740530282141975e-01
3                                     -1.1084587668967050e-01
4                                     -1.3360074761965635e-01
5                                     -1.3187664519943265e-01
6                                      1.5121594603046074e-01
7                                      1.5091419341647183e-01
8                                      1.5342102732610385e-01
9                                      1.5207168153466377e-01
10                                     1.5113958594353194e-01
11                                    -2.2693730631071407e-01
12                                    -1.4330669647644179e-02
13                                     1.9791143641483822e-01
14                                     2.0174449752229495e-01
15                                     1.4774464706195145e-01
16                                     1.5706085746418075e-01
17                                     5.7219625374384009e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 528
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4059639428959709e+00
1                                      1.3986268289385864e+00
2                                      9.7248021877653912e-01
3                                      1.3620774844363948e+00
4                                      9.6989515574564289e-01
5                                      1.3035422570044128e+00
6                                      9.1843286560184811e-01
7                                      1.4363775668167515e+00
8                                      9.7003887985613624e-01
9                                      1.3760323148134113e+00
10                                     9.7234568942480182e-01
11                                     9.6730319267289244e-01
12                                     8.7481644947675608e-01
13                                     9.7691813913716641e-01
14                                     9.2898690076936252e-01
15                                     9.0747396485661502e-01
16                                     9.0025638516193141e-01
17                                     6.3180508945800717e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1259526281293990e+00
1                                      6.2084042513767823e+00
2                                      5.8205565986556902e+00
3                                      6.2151207798594124e+00
4                                      6.1268036599623450e+00
5                                      6.1365018583135322e+00
6                                      8.5660186567364927e-01
7                                      8.5482625315755978e-01
8                                      8.6112780825950308e-01
9                                      8.6086626254631127e-01
10                                     8.5683435525384244e-01
11                                     6.1551548660064848e+00
12                                     7.4084720663174064e+00
13                                     7.2180468878746040e-01
14                                     7.2335237356318316e-01
15                                     8.3112390338073106e-01
16                                     9.0031853808921691e-01
17                                     2.8336177242668189e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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10                                     1.0000000000000000e+00
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12                                     7.0000000000000000e+00
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14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2595262812939900e-01
1                                     -2.0840425137678231e-01
2                                      1.7944340134430981e-01
3                                     -2.1512077985941236e-01
4                                     -1.2680365996234499e-01
5                                     -1.3650185831353223e-01
6                                      1.4339813432635073e-01
7                                      1.4517374684244022e-01
8                                      1.3887219174049692e-01
9                                      1.3913373745368873e-01
10                                     1.4316564474615756e-01
11                                    -1.5515486600648476e-01
12                                    -4.0847206631740640e-01
13                                     2.7819531121253960e-01
14                                     2.7664762643681684e-01
15                                     1.6887609661926894e-01
16                                     9.9681461910783087e-02
17                                     6.6382275733181118e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8777544353746176e+00
1                                      3.9427553749708286e+00
2                                      3.5908081009889834e+00
3                                      3.8991168538246370e+00
4                                      3.8885212809594165e+00
5                                      3.8857930490664678e+00
6                                      9.6504298100201535e-01
7                                      9.6400816017158231e-01
8                                      9.7080144831045190e-01
9                                      9.7454156284170479e-01
10                                     9.6515968666130458e-01
11                                     3.7270508737827459e+00
12                                     3.3531396949472541e+00
13                                     9.2878341483175997e-01
14                                     9.2731213620845798e-01
15                                     9.6866366933005210e-01
16                                     9.6757193454984836e-01
17                                     6.7957496349352198e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8777544353747277e+00
1                                      3.9427553749711937e+00
2                                      3.5908081009890180e+00
3                                      3.8991168538245198e+00
4                                      3.8885212809598260e+00
5                                      3.8857930490667050e+00
6                                      9.6504298100203523e-01
7                                      9.6400816017159419e-01
8                                      9.7080144831051196e-01
9                                      9.7454156284165183e-01
10                                     9.6515968666138308e-01
11                                     3.7270508737829129e+00
12                                     3.3531396949472718e+00
13                                     9.2878341483176008e-01
14                                     9.2731213620845776e-01
15                                     9.6866366933005743e-01
16                                     9.6757193454987955e-01
17                                     6.7957496349356461e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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7                                      0.0000000000000000e+00
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9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 528
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671155639310914e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 528
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671155639310914e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840711846875351e+01
   &eCorr [&Type "Double"]      -3.8502841697008932e+00
   &eXC [&Type "Double"]      -9.2690996016576250e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 528
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0071348900000000e-01
   &NPoints [&Type "Integer"] 1700
   &SurfaceArea [&Type "Double"]       6.3715675324699998e+02
$End
$SCF_Timings
   &GeometryIndex 528
   &TOTAL [&Type "Double"]       2.4890730999999999e+01
   &PREP [&Type "Double"]       3.1191160000000000e+00
   &FOCK [&Type "Double"]       2.2640409000000002e+01
   &DENS [&Type "Double"]       2.0821700000000831e-01
   &ETOT [&Type "Double"]       1.1077100000000151e-01
   &POP [&Type "Double"]       2.2390570000000025e+00
   &TRAFO [&Type "Double"]       9.9514000000002767e-02
   &DIIS [&Type "Double"]       1.7999000000000009e-01
   &SOSCF [&Type "Double"]       5.4684000000000044e-01
   &XC [&Type "Double"]       7.7008129999999948e+00
   &FOCKSTART [&Type "Double"]       4.3821999999997363e-02
   &SOLV [&Type "Double"]       1.1724729999999965e+00
   &SOLV_INIT [&Type "Double"]       1.1920999999999982e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2397400000001202e-01
   &INT_DENS [&Type "Double"]       1.1344599999998906e-01
   &INT_DENSIO [&Type "Double"]       7.6166520979999987e+03
   &INT_FUNC [&Type "Double"]       1.1385000000037060e-02
   &INT_POT [&Type "Double"]       9.6767000000022918e-02
   &INT_POTIO [&Type "Double"]       5.1309999999853417e-03
   &INT_SUM [&Type "Double"]       8.8218999999997827e-02
   &SPLITRIJ [&Type "Double"]       1.3705569999999971e+00
   &COSX [&Type "Double"]       9.1418089999999950e+00
$End
$VdW_Correction
   &GeometryIndex 528
   &vdW [&Type "Double"]      -3.4497368338383197e-02
$End
$Single_Point_Data
   &GeometryIndex 528
   &FinalEnergy [&Type "Double"]      -1.9671500612994298e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 528
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1359947764704664e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.7934169497017599e-05
1                                      4.2595654394628242e-06
2                                      2.3563955910416948e-05
3                                      1.3650192228975772e-05
4                                      6.5855148084607428e-05
5                                     -1.2054075639545523e-04
6                                      4.8677048942571277e-04
7                                     -2.0930441775772820e-04
8                                     -2.1267370100108956e-04
9                                     -2.9308563482607875e-05
10                                    -3.9943510087781442e-05
11                                     9.8226585573429906e-05
12                                     6.0819435567096024e-05
13                                     1.6960283906108475e-05
14                                     1.1625250587008308e-05
15                                    -6.9949884450315209e-06
16                                     1.3146043027749833e-05
17                                    -2.2656827588481734e-05
18                                     1.3258646800934739e-05
19                                    -5.4440941863132463e-06
20                                    -1.8516668278776362e-05
21                                     6.3628858991101375e-08
22                                    -7.8812464912219254e-06
23                                    -1.8805543962104669e-05
24                                    -5.5598943582260468e-06
25                                    -1.4751043022907036e-05
26                                    -2.2746314517089783e-05
27                                    -8.4773278736556686e-06
28                                     3.2356427856483627e-07
29                                    -1.7515753452476094e-05
30                                     4.5976221970113627e-06
31                                     6.2525445322945202e-06
32                                    -3.0816000928193690e-06
33                                    -4.5171160796751271e-02
34                                     5.2013999167419681e-02
35                                     4.2666698014331920e-02
36                                     9.5994103153473681e-05
37                                    -4.2515263691600939e-04
38                                    -3.9723732775005913e-04
39                                    -9.0964536230640205e-06
40                                     7.3992162344702994e-06
41                                     1.5714282936667157e-05
42                                    -1.1244396810448218e-04
43                                     4.5096723704285061e-05
44                                    -3.9311494604132868e-05
45                                     2.2580985712003344e-04
46                                    -2.5170627798438598e-04
47                                    -1.8718584449817747e-04
48                                     4.4398052155702694e-02
49                                    -5.1225666225501044e-02
50                                    -4.1741689760303152e-02
51                                     2.6091373333052194e-05
52                                     6.5569168059670911e-06
53                                    -1.3866653561062046e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
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              H      3.190746696977    4.643771863787    5.929746068242
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              H      0.858285291356    6.826105074119    1.369209861658
              H      2.716848700052    3.485262887712    1.216282645553
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$SCF_Energy
   &GeometryIndex 529
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                                                         0

0                                     -1.9671155650006324e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &eExchange [&Type "Double"]      -8.8840297640799037e+01
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$End
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   &SurfaceArea [&Type "Double"]       6.3727093440399995e+02
$End
$SCF_Timings
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   &INT_DENSIO [&Type "Double"]       3.5756432150000001e+03
   &INT_FUNC [&Type "Double"]       8.4730000000083905e-03
   &INT_POT [&Type "Double"]       9.4490999999997882e-02
   &INT_POTIO [&Type "Double"]       3.8790000000155089e-03
   &INT_SUM [&Type "Double"]       2.3770000000000735e-03
   &SPLITRIJ [&Type "Double"]       1.4929999999999994e+00
   &COSX [&Type "Double"]       5.4956539999999965e+00
$End
$VdW_Correction
   &GeometryIndex 529
   &vdW [&Type "Double"]      -3.4494153683564038e-02
$End
$Single_Point_Data
   &GeometryIndex 529
   &FinalEnergy [&Type "Double"]      -1.9671500591543158e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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                                                         0

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4                                      3.2374771417778572e-05
5                                     -6.3427730446870376e-05
6                                      2.5504375671427879e-04
7                                     -8.3785962610844644e-05
8                                     -6.3244677048122664e-05
9                                     -2.8904249940728792e-05
10                                    -4.4277090919384227e-06
11                                     6.3767783029980185e-05
12                                     2.4665474655960636e-05
13                                     5.9017626145933247e-06
14                                    -1.2133568519908885e-05
15                                    -5.6995817504723535e-06
16                                     1.1268504534879195e-05
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20                                    -1.6812305625500982e-05
21                                     9.9390933873440691e-07
22                                    -3.2987210239650018e-06
23                                    -7.9362983066370689e-06
24                                     2.3973729928982162e-06
25                                    -1.2905854582062598e-05
26                                    -7.8605484915924726e-06
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29                                     1.3179303123663963e-06
30                                     1.2319265221955768e-07
31                                     1.8176565851712014e-06
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33                                    -4.4798812100660557e-02
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36                                     2.9091126832932472e-06
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$Geometry
   &GeometryIndex 530
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              C     -5.788735986892    3.975084782905    3.588279027580
              C     -3.535923645140    5.093777662177    2.821449065894
              C     -1.218325003466    4.014485096932    3.464602569040
              C     -1.190776032870    1.790265983887    4.888175151974
              C     -3.435922372554    0.678852283065    5.663662476544
              C     -5.742617265392    1.769758572615    5.013956101171
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              H     -7.493109357108    0.894885023875    5.609591244740
              H     -3.575415530143    6.815501958251    1.713995202030
              H      0.595285715257    0.906499570447    5.363892605108
              H     -3.391805021889   -1.048790559045    6.758334483784
              C      1.177401678475    5.265260079624    2.662076179972
              N      2.806947611887    6.129563302295    4.765248609072
              H      3.188887667687    4.649758180341    5.932697977607
              H      1.811155317894    7.386880567547    5.835730909878
              H      0.860262111955    6.819840241835    1.364724649276
              H      2.723025600134    3.477136802870    1.220559429192
              Cu     6.016507882208    7.672237879512    3.796590834946
$End
$SCF_Energy
   &GeometryIndex 530
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671155726388890e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671155726388890e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8839980670412331e+01
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$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0068101700000000e-01
   &NPoints [&Type "Integer"] 1702
   &SurfaceArea [&Type "Double"]       6.3739535372600005e+02
$End
$SCF_Timings
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   &INT_DENSIO [&Type "Double"]       4.3221287079999993e+03
   &INT_FUNC [&Type "Double"]       9.7599999999973264e-03
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   &INT_POTIO [&Type "Double"]       5.0940000000228025e-03
   &INT_SUM [&Type "Double"]       7.8650000000001441e-02
   &SPLITRIJ [&Type "Double"]       2.8909640000000025e+00
   &COSX [&Type "Double"]       5.8047930000000036e+00
$End
$VdW_Correction
   &GeometryIndex 530
   &vdW [&Type "Double"]      -3.4492946837417826e-02
$End
$Single_Point_Data
   &GeometryIndex 530
   &FinalEnergy [&Type "Double"]      -1.9671500655857265e+03  "Final single point energy"
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$End
$SCF_Nuc_Gradient
   &GeometryIndex 530
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                                                         0

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1                                     -1.3825554956237361e-05
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7                                      4.0222706538335835e-05
8                                      5.0862212827023395e-05
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10                                     2.2106181389010781e-05
11                                     8.5921651928731152e-06
12                                     1.0925241027206773e-06
13                                     1.8448802485218911e-06
14                                    -9.1441786157589759e-06
15                                    -4.8485837439861510e-06
16                                    -7.9614922561485363e-06
17                                    -1.3761139719393897e-05
18                                    -1.4293444650418340e-08
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21                                     1.0302149838155349e-06
22                                    -6.9421010625710610e-06
23                                    -8.3585025506669510e-06
24                                     8.2941264759514555e-06
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52                                     1.9477159451389541e-05
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$Geometry
   &GeometryIndex 531
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              H      0.861890515979    6.815362605214    1.361011564011
              H      2.726967093532    3.472101776978    1.225488514800
              Cu     6.014124221018    7.676392553996    3.798359997234
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$SCF_Mulliken_Population_Analysis
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2618451130664532e-01
1                                     -2.0821748204436119e-01
2                                      1.7844101335426732e-01
3                                     -2.1493221394043260e-01
4                                     -1.2665044911951195e-01
5                                     -1.3629831049324537e-01
6                                      1.4340254052138890e-01
7                                      1.4518767833857127e-01
8                                      1.3882290147066656e-01
9                                      1.3919490261124978e-01
10                                     1.4316570999136513e-01
11                                    -1.5533151975954773e-01
12                                    -4.0832075320931338e-01
13                                     2.7817967405789579e-01
14                                     2.7673653388839625e-01
15                                     1.6835202771887881e-01
16                                     1.0108785476565885e-01
17                                     6.6336440315495437e-01
   &Method [&Type "String"] "SCF"
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 531
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                                                         0

0                                                        6
1                                                        6
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3                                                        6
4                                                        6
5                                                        6
6                                                        1
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11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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4                                     -1.3361948523467682e-01
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6                                      1.5121681670885623e-01
7                                      1.5091554184522882e-01
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9                                      1.5211313361084289e-01
10                                     1.5112931461765278e-01
11                                    -2.2657937081028567e-01
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17                                     5.7202459259247718e-01
   &Method [&Type "String"] "SCF"
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$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4058004148559125e+00
1                                      1.3985011131725325e+00
2                                      9.7248601919898803e-01
3                                      1.3620605144161175e+00
4                                      9.6996273646692610e-01
5                                      1.3040731218450563e+00
6                                      9.1787051839544753e-01
7                                      1.4358593211105908e+00
8                                      9.7026803550869190e-01
9                                      1.3760537779170838e+00
10                                     9.7234788272006056e-01
11                                     9.6729484599859406e-01
12                                     8.7485342329651583e-01
13                                     9.7714032957094821e-01
14                                     9.2928783216539002e-01
15                                     9.0750145540730875e-01
16                                     9.0042242751084400e-01
17                                     6.3225981103768425e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1261845113066506e+00
1                                      6.2082174820443603e+00
2                                      5.8215589866457336e+00
3                                      6.2149322139404291e+00
4                                      6.1266504491195102e+00
5                                      6.1362983104932418e+00
6                                      8.5659745947861099e-01
7                                      8.5481232166142918e-01
8                                      8.6117709852933366e-01
9                                      8.6080509738875022e-01
10                                     8.5683429000863476e-01
11                                     6.1553315197595477e+00
12                                     7.4083207532093098e+00
13                                     7.2182032594210377e-01
14                                     7.2326346611160375e-01
15                                     8.3164797228112097e-01
16                                     8.9891214523434104e-01
17                                     2.8336635596845035e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2618451130665065e-01
1                                     -2.0821748204436030e-01
2                                      1.7844101335426643e-01
3                                     -2.1493221394042905e-01
4                                     -1.2665044911951018e-01
5                                     -1.3629831049324181e-01
6                                      1.4340254052138901e-01
7                                      1.4518767833857082e-01
8                                      1.3882290147066634e-01
9                                      1.3919490261124978e-01
10                                     1.4316570999136524e-01
11                                    -1.5533151975954773e-01
12                                    -4.0832075320930983e-01
13                                     2.7817967405789623e-01
14                                     2.7673653388839625e-01
15                                     1.6835202771887903e-01
16                                     1.0108785476565896e-01
17                                     6.6336440315496503e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8778209140282591e+00
1                                      3.9426584156165037e+00
2                                      3.5909986006043493e+00
3                                      3.8992938655717078e+00
4                                      3.8878823655132777e+00
5                                      3.8854574869470877e+00
6                                      9.6505202869899065e-01
7                                      9.6400600736910091e-01
8                                      9.7076492125867186e-01
9                                      9.7444338305115941e-01
10                                     9.6514243009193623e-01
11                                     3.7278295045651433e+00
12                                     3.3537478916717802e+00
13                                     9.2877715157755314e-01
14                                     9.2734837698592221e-01
15                                     9.6882993445260379e-01
16                                     9.6760572329093586e-01
17                                     6.8032960164221379e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8778209140281934e+00
1                                      3.9426584156163518e+00
2                                      3.5909986006043182e+00
3                                      3.8992938655716065e+00
4                                      3.8878823655133470e+00
5                                      3.8854574869470548e+00
6                                      9.6505202869894557e-01
7                                      9.6400600736906583e-01
8                                      9.7076492125862612e-01
9                                      9.7444338305110867e-01
10                                     9.6514243009196965e-01
11                                     3.7278295045651779e+00
12                                     3.3537478916717376e+00
13                                     9.2877715157755247e-01
14                                     9.2734837698591899e-01
15                                     9.6882993445260546e-01
16                                     9.6760572329094452e-01
17                                     6.8032960164213563e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 531
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671155468796669e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 531
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671155468796669e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840001535386492e+01
   &eCorr [&Type "Double"]      -3.8502183477035317e+00
   &eXC [&Type "Double"]      -9.2690219883090023e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 531
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0067259900000000e-01
   &NPoints [&Type "Integer"] 1704
   &SurfaceArea [&Type "Double"]       6.3746015168199995e+02
$End
$SCF_Timings
   &GeometryIndex 531
   &TOTAL [&Type "Double"]       8.0063430000000011e+00
   &PREP [&Type "Double"]       2.6432950000000002e+00
   &FOCK [&Type "Double"]       6.3357530000000004e+00
   &DENS [&Type "Double"]       9.7946999999999562e-02
   &ETOT [&Type "Double"]       4.9184999999999590e-02
   &POP [&Type "Double"]       1.8303670000000007e+00
   &TRAFO [&Type "Double"]       4.5958999999999861e-02
   &DIIS [&Type "Double"]       6.7300999999999611e-02
   &SOSCF [&Type "Double"]       1.9373900000000077e-01
   &XC [&Type "Double"]       1.4464150000000000e+00
   &FOCKSTART [&Type "Double"]       3.1581000000000969e-02
   &SOLV [&Type "Double"]       4.9117699999999775e-01
   &SOLV_INIT [&Type "Double"]       1.2379600000000002e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       4.8170999999996411e-02
   &INT_DENS [&Type "Double"]       5.2422000000004410e-02
   &INT_DENSIO [&Type "Double"]       1.4179703149999998e+03
   &INT_FUNC [&Type "Double"]       4.5920000000037042e-03
   &INT_POT [&Type "Double"]       5.2676000000000833e-02
   &INT_POTIO [&Type "Double"]       2.4179999999947022e-03
   &INT_SUM [&Type "Double"]       3.1399999999992545e-03
   &SPLITRIJ [&Type "Double"]       5.4161999999999955e-01
   &COSX [&Type "Double"]       4.6242089999999987e+00
$End
$VdW_Correction
   &GeometryIndex 531
   &vdW [&Type "Double"]      -3.4493267480519375e-02
$End
$Single_Point_Data
   &GeometryIndex 531
   &FinalEnergy [&Type "Double"]      -1.9671500401471474e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 531
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7110921546716988e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7865106976869484e+01
1                                      1.4496978879395966e+01
2                                     -7.1931428698542610e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4622179365359198e+01
1                                     -1.2712875578403819e+01
2                                      9.8875982574780741e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2429276115102859e+00
1                                      1.7841033009921468e+00
2                                      2.6944553876238131e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 532
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.786770708900    3.976387458377    3.589519723207
              C     -3.533460956047    5.093070352652    2.821238604807
              C     -1.216507232247    4.011321490467    3.462356337059
              C     -1.189980992699    1.786678413400    4.885234036252
              C     -3.435610150131    0.677172804850    5.662115465878
              C     -5.741716520715    1.770576544853    5.014523591797
              H     -7.572545455000    4.830971325187    3.074195268568
              H     -7.492621602852    0.897179723451    5.611109301522
              H     -3.572133802699    6.815058710919    1.714147095677
              H      0.595659164135    0.901232288361    5.359387381764
              H     -3.392340424507   -1.050894725312    6.756148985301
              C      1.180143143248    5.260389793691    2.659362279264
              N      2.806588799951    6.129814749778    4.763069932027
              H      3.188016727135    4.652370533017    5.933682966488
              H      1.808413277530    7.388387668176    5.829821275760
              H      0.863717733871    6.812540724718    1.358906945378
              H      2.706914794579    3.493263468778    1.244192478794
              Cu     6.016128166909    7.673301272648    3.795976968776
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 532
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2620448209534363e-01
1                                     -2.0823966767977709e-01
2                                      1.7742713837365010e-01
3                                     -2.1519713254621031e-01
4                                     -1.2683471894104148e-01
5                                     -1.3652079622157309e-01
6                                      1.4329317848264056e-01
7                                      1.4507970507132195e-01
8                                      1.3868765373471947e-01
9                                      1.3912913858568521e-01
10                                     1.4308117236243334e-01
11                                    -1.5460829542541710e-01
12                                    -4.0917334985146159e-01
13                                     2.7801640323820243e-01
14                                     2.7644377545733922e-01
15                                     1.6750040813481526e-01
16                                     1.0505236763739556e-01
17                                     6.6306750168306294e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 532
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3351279257046134e-01
1                                     -1.0747993671503231e-01
2                                     -1.7697612535046847e-01
3                                     -1.1111447170006450e-01
4                                     -1.3374680243110770e-01
5                                     -1.3213437478377443e-01
6                                      1.5116530320811739e-01
7                                      1.5086775364010752e-01
8                                      1.5333987540531346e-01
9                                      1.5207796892172598e-01
10                                     1.5108903099930171e-01
11                                    -2.2860103640511298e-01
12                                    -1.4673322258510701e-02
13                                     1.9779989134806653e-01
14                                     2.0146175392199883e-01
15                                     1.4766461158391142e-01
16                                     1.6058353876349896e-01
17                                     5.7218913442287445e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 532
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4058174679810072e+00
1                                      1.3985251047414833e+00
2                                      9.7255295449340051e-01
3                                      1.3624295184356596e+00
4                                      9.7002464989734782e-01
5                                      1.3043547425408801e+00
6                                      9.1719324279474590e-01
7                                      1.4355940594046097e+00
8                                      9.7033283226337486e-01
9                                      1.3762923618189795e+00
10                                     9.7237997560068390e-01
11                                     9.6734906941789300e-01
12                                     8.7405252838351144e-01
13                                     9.7745860064173007e-01
14                                     9.3151422454864841e-01
15                                     9.0761028932582843e-01
16                                     9.0090858090051351e-01
17                                     6.3282606748007275e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1262044820953410e+00
1                                      6.2082396676797815e+00
2                                      5.8225728616263481e+00
3                                      6.2151971325462085e+00
4                                      6.1268347189410406e+00
5                                      6.1365207962215722e+00
6                                      8.5670682151735944e-01
7                                      8.5492029492867871e-01
8                                      8.6131234626528086e-01
9                                      8.6087086141431435e-01
10                                     8.5691882763756677e-01
11                                     6.1546082954254153e+00
12                                     7.4091733498514554e+00
13                                     7.2198359676179735e-01
14                                     7.2355622454266055e-01
15                                     8.3249959186518463e-01
16                                     8.9494763236260444e-01
17                                     2.8336932498316937e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2620448209534096e-01
1                                     -2.0823966767978153e-01
2                                      1.7742713837365187e-01
3                                     -2.1519713254620854e-01
4                                     -1.2683471894104059e-01
5                                     -1.3652079622157220e-01
6                                      1.4329317848264056e-01
7                                      1.4507970507132129e-01
8                                      1.3868765373471914e-01
9                                      1.3912913858568565e-01
10                                     1.4308117236243323e-01
11                                    -1.5460829542541532e-01
12                                    -4.0917334985145537e-01
13                                     2.7801640323820265e-01
14                                     2.7644377545733945e-01
15                                     1.6750040813481537e-01
16                                     1.0505236763739556e-01
17                                     6.6306750168306294e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8778124164972354e+00
1                                      3.9423827123168866e+00
2                                      3.5905922120151281e+00
3                                      3.8989937850516263e+00
4                                      3.8879109113859247e+00
5                                      3.8854823814853994e+00
6                                      9.6506751606911989e-01
7                                      9.6402623064275983e-01
8                                      9.7075558821627284e-01
9                                      9.7429342330472257e-01
10                                     9.6515513098377892e-01
11                                     3.7283656260227458e+00
12                                     3.3536371130621152e+00
13                                     9.2884810044787613e-01
14                                     9.2750809213968632e-01
15                                     9.6904129779922887e-01
16                                     9.6670715294309473e-01
17                                     6.8065611384735547e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8778124164970347e+00
1                                      3.9423827123168254e+00
2                                      3.5905922120150455e+00
3                                      3.8989937850515020e+00
4                                      3.8879109113859514e+00
5                                      3.8854823814852057e+00
6                                      9.6506751606908958e-01
7                                      9.6402623064273618e-01
8                                      9.7075558821622832e-01
9                                      9.7429342330468860e-01
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                                                         0

0                                     -1.9671187939866588e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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              H      0.904061675911    6.706650696244    1.277646106528
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              Cu     5.968524621518    7.757916918753    3.816721627523
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$SCF_Energy
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0                                     -1.9671188026561958e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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$DFT_Energy
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4                                     -1.3364394029063487e-01
5                                     -1.3195384680779476e-01
6                                      1.5115290358344624e-01
7                                      1.5091342135332897e-01
8                                      1.5336003134824083e-01
9                                      1.5245338598571290e-01
10                                     1.5109688997378612e-01
11                                    -2.2883027925760491e-01
12                                    -1.5479491687739433e-02
13                                     1.9833275064181444e-01
14                                     2.0114781942303472e-01
15                                     1.4750006420322159e-01
16                                     1.6157274301439661e-01
17                                     5.7171812699229818e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 540
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4046594308727698e+00
1                                      1.3972913838067016e+00
2                                      9.7253091953454385e-01
3                                      1.3583340648850677e+00
4                                      9.7177367850236984e-01
5                                      1.3088138886882676e+00
6                                      9.1098155549936788e-01
7                                      1.4305148090269564e+00
8                                      9.7212630234535569e-01
9                                      1.3760992994160919e+00
10                                     9.7266776426244839e-01
11                                     9.6725925316275063e-01
12                                     8.7221294165011731e-01
13                                     9.7672163409611557e-01
14                                     9.3808035093727105e-01
15                                     9.0785706573449543e-01
16                                     9.0161704114734142e-01
17                                     6.3287935876316959e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1278395687615168e+00
1                                      6.2069372563574534e+00
2                                      5.8240996032212138e+00
3                                      6.2131641703806144e+00
4                                      6.1259511239607196e+00
5                                      6.1347068962492974e+00
6                                      8.5666014870792595e-01
7                                      8.5470011699588622e-01
8                                      8.6144100044613747e-01
9                                      8.6015252088045879e-01
10                                     8.5684053783836123e-01
11                                     6.1624623524825877e+00
12                                     7.4083146196082108e+00
13                                     7.2167807946829310e-01
14                                     7.2329407169318460e-01
15                                     8.3225245321085228e-01
16                                     8.9188472371918037e-01
17                                     2.8337620756018964e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2783956876151681e-01
1                                     -2.0693725635745341e-01
2                                      1.7590039677878622e-01
3                                     -2.1316417038061442e-01
4                                     -1.2595112396071961e-01
5                                     -1.3470689624929744e-01
6                                      1.4333985129207405e-01
7                                      1.4529988300411378e-01
8                                      1.3855899955386253e-01
9                                      1.3984747911954121e-01
10                                     1.4315946216163877e-01
11                                    -1.6246235248258767e-01
12                                    -4.0831461960821080e-01
13                                     2.7832192053170690e-01
14                                     2.7670592830681540e-01
15                                     1.6774754678914772e-01
16                                     1.0811527628081963e-01
17                                     6.6237924398103587e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8774395870844671e+00
1                                      3.9411645562851074e+00
2                                      3.5835682257170589e+00
3                                      3.9046172284595890e+00
4                                      3.8814182669299520e+00
5                                      3.8829885570698099e+00
6                                      9.6509836068053445e-01
7                                      9.6394204318988996e-01
8                                      9.7044646998539874e-01
9                                      9.7352578151533564e-01
10                                     9.6509193603903687e-01
11                                     3.7341067171082649e+00
12                                     3.3525629271277673e+00
13                                     9.2851833538604267e-01
14                                     9.2753818763455254e-01
15                                     9.6841678743248416e-01
16                                     9.6746531438734118e-01
17                                     6.8243729681971388e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8774395870844609e+00
1                                      3.9411645562851039e+00
2                                      3.5835682257173227e+00
3                                      3.9046172284598573e+00
4                                      3.8814182669302308e+00
5                                      3.8829885570701341e+00
6                                      9.6509836068056132e-01
7                                      9.6394204318997245e-01
8                                      9.7044646998539896e-01
9                                      9.7352578151534030e-01
10                                     9.6509193603907006e-01
11                                     3.7341067171084763e+00
12                                     3.3525629271279023e+00
13                                     9.2851833538605022e-01
14                                     9.2753818763457496e-01
15                                     9.6841678743249726e-01
16                                     9.6746531438735173e-01
17                                     6.8243729681970677e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 540
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671188090979840e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 540
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671188090979840e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8841881074102389e+01
   &eCorr [&Type "Double"]      -3.8503482047976636e+00
   &eXC [&Type "Double"]      -9.2692229278900058e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 540
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0047700599999999e-01
   &NPoints [&Type "Integer"] 1706
   &SurfaceArea [&Type "Double"]       6.3957701515300005e+02
$End
$SCF_Timings
   &GeometryIndex 540
   &TOTAL [&Type "Double"]       1.1892213000000000e+01
   &PREP [&Type "Double"]       7.7997879999999995e+00
   &FOCK [&Type "Double"]       9.9844919999999995e+00
   &DENS [&Type "Double"]       1.2718300000000582e-01
   &ETOT [&Type "Double"]       8.7090000000003442e-02
   &POP [&Type "Double"]       2.3242929999999973e+00
   &TRAFO [&Type "Double"]       5.2268000000001535e-02
   &DIIS [&Type "Double"]       7.4360000000000426e-02
   &SOSCF [&Type "Double"]       3.6522999999999861e-01
   &XC [&Type "Double"]       2.0821880000000004e+00
   &FOCKSTART [&Type "Double"]       9.3223999999996643e-02
   &SOLV [&Type "Double"]       8.7141600000000174e-01
   &SOLV_INIT [&Type "Double"]       1.3708559999999999e+00
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.1662500000003639e-01
   &INT_DENS [&Type "Double"]       1.0958199999996765e-01
   &INT_DENSIO [&Type "Double"]       4.2505790549999992e+03
   &INT_FUNC [&Type "Double"]       1.0066999999995829e-02
   &INT_POT [&Type "Double"]       1.1595199999999650e-01
   &INT_POTIO [&Type "Double"]       7.9770000000074504e-03
   &INT_SUM [&Type "Double"]       3.0769999999975539e-03
   &SPLITRIJ [&Type "Double"]       9.9542599999999659e-01
   &COSX [&Type "Double"]       6.4311860000000021e+00
$End
$VdW_Correction
   &GeometryIndex 540
   &vdW [&Type "Double"]      -3.4284744498447095e-02
$End
$Single_Point_Data
   &GeometryIndex 540
   &FinalEnergy [&Type "Double"]      -1.9671530938424823e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 540
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7051059027924533e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7653221142168938e+01
1                                      1.4853028205817619e+01
2                                     -6.7225800925013979e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4447664146660934e+01
1                                     -1.3013181905542464e+01
2                                      9.3144846204691678e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2055569955080045e+00
1                                      1.8398463002751555e+00
2                                      2.5919045279677699e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 541
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.758083536364    4.032213169764    3.668914933383
              C     -3.495071511523    5.113740811414    2.879541702612
              C     -1.192466575556    3.958804799212    3.441618012412
              C     -1.189883278870    1.697653517945    4.804525178882
              C     -3.445455797230    0.621043605027    5.600338207186
              C     -5.736547132422    1.787519199512    5.033141716086
              H     -7.533251392670    4.941537379313    3.214123096656
              H     -7.495643513679    0.939910137683    5.642789429699
              H     -3.515016290005    6.863191294204    1.815650526267
              H      0.587044236287    0.764597177362    5.216017426482
              H     -3.422087412418   -1.137613485090    6.645151360425
              C      1.219907317086    5.181114673330    2.638277552365
              N      2.742302998879    6.222482446243    4.746407561220
              H      3.093405541778    4.832357724563    6.028965110089
              H      1.677267684012    7.529118343166    5.682395673682
              H      0.934119544774    6.641456552996    1.228255867211
              H      2.799544241524    3.365181205372    1.430541485904
              Cu     5.961808837959    7.764514045995    3.818333797759
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 541
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2780185093721297e-01
1                                     -2.0695387461788428e-01
2                                      1.7494540287353288e-01
3                                     -2.1350046167248582e-01
4                                     -1.2607339110460014e-01
5                                     -1.3495241582956385e-01
6                                      1.4324528898765398e-01
7                                      1.4520425382077051e-01
8                                      1.3843898473764105e-01
9                                      1.3980345678391481e-01
10                                     1.4309433211102185e-01
11                                    -1.6157610874996209e-01
12                                    -4.0918849628802434e-01
13                                     2.7816040387206575e-01
14                                     2.7643637507590579e-01
15                                     1.6688296970244765e-01
16                                     1.1175939618979069e-01
17                                     6.6207573504436112e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 541
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3374951413457037e-01
1                                     -1.0790314451659899e-01
2                                     -1.7685211605133588e-01
3                                     -1.1089435590997798e-01
4                                     -1.3376282716335997e-01
5                                     -1.3216772456339676e-01
6                                      1.5110397003283227e-01
7                                      1.5087296972309661e-01
8                                      1.5329378305641728e-01
9                                      1.5243388118061096e-01
10                                     1.5106162269422285e-01
11                                    -2.3066750339928710e-01
12                                    -1.5465350918351106e-02
13                                     1.9826146602095018e-01
14                                     2.0100728104091992e-01
15                                     1.4749001453659039e-01
16                                     1.6407252954088603e-01
17                                     5.7186501882975804e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 541
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4047184304163016e+00
1                                      1.3972812336070182e+00
2                                      9.7258299090700639e-01
3                                      1.3585827284817933e+00
4                                      9.7182802884477004e-01
5                                      1.3090241564622145e+00
6                                      9.1037568238631161e-01
7                                      1.4302665424828329e+00
8                                      9.7222288383935773e-01
9                                      1.3763309182440628e+00
10                                     9.7268802365429885e-01
11                                     9.6731097608854366e-01
12                                     8.7136784194174755e-01
13                                     9.7702356057381967e-01
14                                     9.4018892187217862e-01
15                                     9.0797011534272776e-01
16                                     9.0209504454618972e-01
17                                     6.3343303339165791e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1278018509372085e+00
1                                      6.2069538746178834e+00
2                                      5.8250545971264645e+00
3                                      6.2135004616724823e+00
4                                      6.1260733911046010e+00
5                                      6.1349524158295674e+00
6                                      8.5675471101234590e-01
7                                      8.5479574617922927e-01
8                                      8.6156101526235873e-01
9                                      8.6019654321608563e-01
10                                     8.5690566788897859e-01
11                                     6.1615761087499648e+00
12                                     7.4091884962880252e+00
13                                     7.2183959612793425e-01
14                                     7.2356362492409465e-01
15                                     8.3311703029755257e-01
16                                     8.8824060381020931e-01
17                                     2.8337924264955646e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2780185093720853e-01
1                                     -2.0695387461788339e-01
2                                      1.7494540287353555e-01
3                                     -2.1350046167248227e-01
4                                     -1.2607339110460103e-01
5                                     -1.3495241582956741e-01
6                                      1.4324528898765410e-01
7                                      1.4520425382077073e-01
8                                      1.3843898473764127e-01
9                                      1.3980345678391437e-01
10                                     1.4309433211102141e-01
11                                    -1.6157610874996475e-01
12                                    -4.0918849628802523e-01
13                                     2.7816040387206575e-01
14                                     2.7643637507590535e-01
15                                     1.6688296970244743e-01
16                                     1.1175939618979069e-01
17                                     6.6207573504435402e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8773883009001526e+00
1                                      3.9408597837827370e+00
2                                      3.5830620245518698e+00
3                                      3.9043781083158295e+00
4                                      3.8814010784002253e+00
5                                      3.8830869282690523e+00
6                                      9.6510797540372484e-01
7                                      9.6396239342064938e-01
8                                      9.7043148260876511e-01
9                                      9.7332174715459763e-01
10                                     9.6509551011096795e-01
11                                     3.7345294080469582e+00
12                                     3.3524070126858589e+00
13                                     9.2858945873981702e-01
14                                     9.2768332190018921e-01
15                                     9.6863075002472243e-01
16                                     9.6663015218111337e-01
17                                     6.8277374849528627e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8773883009003978e+00
1                                      3.9408597837829209e+00
2                                      3.5830620245520652e+00
3                                      3.9043781083159503e+00
4                                      3.8814010784004269e+00
5                                      3.8830869282691856e+00
6                                      9.6510797540376814e-01
7                                      9.6396239342066914e-01
8                                      9.7043148260877377e-01
9                                      9.7332174715457809e-01
10                                     9.6509551011106010e-01
11                                     3.7345294080471216e+00
12                                     3.3524070126858430e+00
13                                     9.2858945873982546e-01
14                                     9.2768332190018610e-01
15                                     9.6863075002471177e-01
16                                     9.6663015218113613e-01
17                                     6.8277374849510863e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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   &State [&Type "Integer"] -1
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$End
$SCF_Energy
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                                                         0

0                                     -1.9671220202037691e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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$End
$Solvation_Details
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   &NPoints [&Type "Integer"] 1706
   &SurfaceArea [&Type "Double"]       6.3901485580799999e+02
$End
$SCF_Timings
   &GeometryIndex 541
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   &POP [&Type "Double"]       1.8839340000000000e+00
   &TRAFO [&Type "Double"]       1.0994200000000021e-01
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   &SOSCF [&Type "Double"]       4.5657099999999939e-01
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   &INT_DENS [&Type "Double"]       1.1366000000003318e-01
   &INT_DENSIO [&Type "Double"]       6.4154565489999995e+03
   &INT_FUNC [&Type "Double"]       1.0358000000029399e-02
   &INT_POT [&Type "Double"]       9.3914999999986648e-02
   &INT_POTIO [&Type "Double"]       8.8659999999896044e-03
   &INT_SUM [&Type "Double"]       5.7489999999971175e-03
   &SPLITRIJ [&Type "Double"]       1.5684700000000005e+00
   &COSX [&Type "Double"]       7.7523180000000016e+00
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$VdW_Correction
   &GeometryIndex 541
   &vdW [&Type "Double"]      -3.4080952038747933e-02
$End
$Single_Point_Data
   &GeometryIndex 541
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   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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                                                         0

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1                                     -5.6714162549016415e-06
2                                      3.1019165564123835e-05
3                                     -1.7076492229466968e-05
4                                      9.1804125498655593e-05
5                                     -1.2621038103654701e-04
6                                      5.4591158524605718e-04
7                                     -2.9918671691211193e-04
8                                     -1.2183568599676491e-04
9                                     -7.8672912713644851e-05
10                                    -7.0990486871479056e-05
11                                     1.0419733714360633e-04
12                                     5.0738008922684465e-05
13                                     3.1385530243620697e-05
14                                    -1.1111728644624708e-05
15                                    -9.0061442203681662e-06
16                                     9.8372459806994671e-06
17                                    -2.7725116213099172e-05
18                                     1.2326882177115216e-05
19                                     4.7876560107728373e-06
20                                    -1.2126246873371191e-05
21                                    -1.4805198768561836e-06
22                                    -7.5959418532742435e-06
23                                    -2.3195832017358964e-05
24                                    -5.8280266124632765e-06
25                                    -2.5023638213704752e-06
26                                    -5.9519161738732552e-06
27                                    -4.9971240384126856e-06
28                                     1.8188745490028198e-05
29                                    -3.8054726069341489e-05
30                                    -2.4422412603742863e-06
31                                    -5.0313229887722971e-06
32                                    -1.6175627499986542e-05
33                                    -4.7448342035908878e-02
34                                     5.4351918598856734e-02
35                                     3.6458505227282265e-02
36                                     1.4470455695618999e-04
37                                    -3.8932259455448328e-04
38                                    -3.9827412242463142e-04
39                                     2.6314734049911884e-06
40                                    -8.9028867853597067e-06
41                                     1.2426628212788572e-05
42                                    -9.5995604217024509e-05
43                                     2.3655303151933979e-05
44                                     4.2572628158499986e-06
45                                     3.0088371272248579e-04
46                                    -2.8014921206768388e-04
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50                                    -3.5628981281073904e-02
51                                    -9.8901769769808422e-07
52                                    -1.5066458493148281e-05
53                                     2.0793029970953605e-05
   &Method [&Type "String"] "SCF"
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$Geometry
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              C     -3.493754802688    5.114277116568    2.881171502406
              C     -1.191698330537    3.957446359195    3.441148684744
              C     -1.190077949970    1.695534965723    4.802699782715
              C     -3.446034983662    0.619977132774    5.599130467600
              C     -5.736595216741    1.788271567705    5.033709320670
              H     -7.532011480961    4.944395963054    3.217087123691
              H     -7.495962235510    0.941631076073    5.643932207295
              H     -3.512985418764    6.864372788660    1.818324910631
              H      0.586400224688    0.761095291545    5.213261928217
              H     -3.423299315805   -1.139113013248    6.643240384182
              C      1.222498243910    5.177224672872    2.636296700163
              N      2.740761826046    6.224275595727    4.745996642471
              H      3.092359009712    4.836422807589    6.030844032657
              H      1.672719105727    7.530397899890    5.678955462334
              H      0.934619131148    6.638183220352    1.226996189070
              H      2.803188642120    3.360364085223    1.431336514361
              Cu     5.958987791604    7.770412401942    3.820272669192
$End
$SCF_Energy
   &GeometryIndex 542
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671220129990083e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671220129990083e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844798368707330e+01
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$Solvation_Details
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   &SurfaceArea [&Type "Double"]       6.3910937289599997e+02
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$SCF_Timings
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   &INT_POT [&Type "Double"]       5.4999999999983729e-02
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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
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$Geometry
   &GeometryIndex 543
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              C     -3.491664322432    5.114902163378    2.883073857763
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              N      2.737263206088    6.227558176768    4.745334315901
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              H      1.664707786416    7.534315387077    5.671911045668
              H      0.936328259828    6.632120219261    1.223533672846
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              Cu     5.954995474242    7.777194632024    3.823788350712
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$SCF_Energy
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$DFT_Energy
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$SCF_Timings
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   &INT_POTIO [&Type "Double"]       3.9120000000139044e-03
   &INT_SUM [&Type "Double"]       8.0541000000003748e-02
   &SPLITRIJ [&Type "Double"]       2.0873550000000023e+00
   &COSX [&Type "Double"]       1.2350320000000007e+01
$End
$VdW_Correction
   &GeometryIndex 543
   &vdW [&Type "Double"]      -3.4079748933611043e-02
$End
$Single_Point_Data
   &GeometryIndex 543
   &FinalEnergy [&Type "Double"]      -1.9671561067775269e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 543
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1254938703115512e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -5.3511044506179785e-06
1                                     -7.1843211971539954e-06
2                                     -9.3087205240532697e-06
3                                     -1.3120977065980569e-05
4                                     -4.4258170760302784e-05
5                                     -3.1289971884719450e-05
6                                     -9.3543249648214558e-06
7                                      6.6172022825784559e-05
8                                      4.0834546266360036e-05
9                                     -1.1484579135615983e-05
10                                     1.6635884202561950e-05
11                                     5.5426841252266180e-06
12                                     5.3872410202255141e-06
13                                     1.6429613145126348e-07
14                                    -1.9253306335942182e-05
15                                    -8.2594380454911460e-06
16                                    -2.8403849212088053e-06
17                                    -1.7772165446790767e-05
18                                     8.7908640010740842e-08
19                                    -1.6154319831489087e-06
20                                    -1.0389566268864405e-05
21                                    -3.1322969043200686e-07
22                                    -6.9826252790912083e-06
23                                    -1.3044558972736972e-05
24                                     9.4093929071034632e-06
25                                     6.9536677876035340e-06
26                                     9.4750416891080033e-06
27                                    -2.4493506219341860e-06
28                                    -7.3433320149911708e-06
29                                     7.1610236249029454e-06
30                                    -2.7973181716915628e-06
31                                    -3.5885527164005414e-06
32                                    -7.8214098683859539e-06
33                                    -4.6768477034987328e-02
34                                     5.3704760134189115e-02
35                                     3.5410808229825605e-02
36                                    -8.7262110448324917e-05
37                                     3.5173693791153648e-05
38                                     3.4377421893676773e-06
39                                     2.3568491329017363e-05
40                                     1.2221350914991323e-05
41                                     1.4740949034189137e-05
42                                     1.3495665970025985e-05
43                                    -1.6890146844250771e-05
44                                     3.5717992752370677e-05
45                                     5.2490221064184516e-06
46                                     2.3169960295888789e-05
47                                     1.1463729420755535e-05
48                                     4.6834895125933237e-02
49                                    -5.3774641483543432e-02
50                                    -3.5450017236704295e-02
51                                     1.6776579599135969e-05
52                                     9.3277990693182555e-08
53                                     1.9714910357279341e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 544
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.754741962969    4.037870464140    3.676384225523
              C     -3.490753577689    5.115369261517    2.884262329173
              C     -1.190008291304    3.953599549171    3.438356817111
              C     -1.189965554625    1.689606656163    4.796304295909
              C     -3.446451120970    0.616733881412    5.595227272895
              C     -5.735827593138    1.790149276989    5.035817919414
              H     -7.528695722642    4.952503864419    3.227465001611
              H     -7.495679693721    0.945765011250    5.647782993751
              H     -3.508716355991    6.867132118912    1.824056343861
              H      0.585580104149    0.751751072433    5.203035293350
              H     -3.424977582149   -1.143976385011    6.636636212689
              C      1.226695823399    5.170287725459    2.633010357221
              N      2.735392774885    6.229625598469    4.744955125031
              H      3.084455843147    4.847859345717    6.037086942633
              H      1.661234369476    7.537725850271    5.667764113634
              H      0.937781385164    6.628550176277    1.220876496409
              H      2.812733015164    3.349583371510    1.440946910435
              Cu     5.953838101375    7.778685758915    3.825019987671
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 544
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2795787091353983e-01
1                                     -2.0691289575363747e-01
2                                      1.7423942723013042e-01
3                                     -2.1328811659097990e-01
4                                     -1.2608403115295896e-01
5                                     -1.3477611483848584e-01
6                                      1.4325824805195975e-01
7                                      1.4522242306841116e-01
8                                      1.3836955918738525e-01
9                                      1.3974141559634701e-01
10                                     1.4309254917692260e-01
11                                    -1.6135795792786212e-01
12                                    -4.0923904947915446e-01
13                                     2.7809473435706056e-01
14                                     2.7654694269714997e-01
15                                     1.6635553889652388e-01
16                                     1.1297260001180465e-01
17                                     6.6172259838276659e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 544
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3374087153104597e-01
1                                     -1.0810183002233842e-01
2                                     -1.7682024245977868e-01
3                                     -1.1096139841230723e-01
4                                     -1.3377467129266130e-01
5                                     -1.3217673714903899e-01
6                                      1.5110763182481224e-01
7                                      1.5087015390421554e-01
8                                      1.5329924216599267e-01
9                                      1.5245361577703864e-01
10                                     1.5104647079951372e-01
11                                    -2.3022604424554416e-01
12                                    -1.5742324048605205e-02
13                                     1.9817913090918982e-01
14                                     2.0088319061762439e-01
15                                     1.4746866894358968e-01
16                                     1.6457542871234010e-01
17                                     5.7166058550681598e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 544
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4045151711783415e+00
1                                      1.3970848447170712e+00
2                                      9.7258569494149283e-01
3                                      1.3585385788548234e+00
4                                      9.7192489819910155e-01
5                                      1.3096429029819165e+00
6                                      9.1004435192683475e-01
7                                      1.4296007393922430e+00
8                                      9.7246217393876977e-01
9                                      1.3764249110139302e+00
10                                     9.7270987700680134e-01
11                                     9.6729106210573457e-01
12                                     8.7136955199408583e-01
13                                     9.7724031087347640e-01
14                                     9.4016340809253385e-01
15                                     9.0798703333880726e-01
16                                     9.0224486975624307e-01
17                                     6.3372659999501013e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1279578709135381e+00
1                                      6.2069128957536366e+00
2                                      5.8257605727698696e+00
3                                      6.2132881165909790e+00
4                                      6.1260840311529599e+00
5                                      6.1347761148384858e+00
6                                      8.5674175194804003e-01
7                                      8.5477757693158862e-01
8                                      8.6163044081261475e-01
9                                      8.6025858440365299e-01
10                                     8.5690745082307762e-01
11                                     6.1613579579278568e+00
12                                     7.4092390494791536e+00
13                                     7.2190526564293989e-01
14                                     7.2345305730284992e-01
15                                     8.3364446110347590e-01
16                                     8.8702739998819546e-01
17                                     2.8338277401617230e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2795787091353805e-01
1                                     -2.0691289575363658e-01
2                                      1.7423942723013042e-01
3                                     -2.1328811659097902e-01
4                                     -1.2608403115295985e-01
5                                     -1.3477611483848584e-01
6                                      1.4325824805195997e-01
7                                      1.4522242306841138e-01
8                                      1.3836955918738525e-01
9                                      1.3974141559634701e-01
10                                     1.4309254917692238e-01
11                                    -1.6135795792785679e-01
12                                    -4.0923904947915357e-01
13                                     2.7809473435706011e-01
14                                     2.7654694269715008e-01
15                                     1.6635553889652410e-01
16                                     1.1297260001180454e-01
17                                     6.6172259838277014e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8772418365443393e+00
1                                      3.9408008022437357e+00
2                                      3.5833704281009275e+00
3                                      3.9046339451375154e+00
4                                      3.8808442176102158e+00
5                                      3.8828057172588171e+00
6                                      9.6511555529404014e-01
7                                      9.6395582109659705e-01
8                                      9.7042518370283093e-01
9                                      9.7327370781510414e-01
10                                     9.6509210895115494e-01
11                                     3.7351669229227884e+00
12                                     3.3527953557804437e+00
13                                     9.2865397573432129e-01
14                                     9.2770841655042402e-01
15                                     9.6878403568116034e-01
16                                     9.6664742443902907e-01
17                                     6.8332727991265330e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8772418365444148e+00
1                                      3.9408008022437846e+00
2                                      3.5833704281010297e+00
3                                      3.9046339451377152e+00
4                                      3.8808442176103011e+00
5                                      3.8828057172588011e+00
6                                      9.6511555529400694e-01
7                                      9.6395582109658684e-01
8                                      9.7042518370285602e-01
9                                      9.7327370781510247e-01
10                                     9.6509210895114650e-01
11                                     3.7351669229226996e+00
12                                     3.3527953557804082e+00
13                                     9.2865397573432218e-01
14                                     9.2770841655041347e-01
15                                     9.6878403568116989e-01
16                                     9.6664742443902485e-01
17                                     6.8332727991261777e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 544
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671220091550560e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 544
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671220091550560e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844497090355901e+01
   &eCorr [&Type "Double"]      -3.8505559040559909e+00
   &eXC [&Type "Double"]      -9.2695052994411895e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 544
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0045712300000000e-01
   &NPoints [&Type "Integer"] 1706
   &SurfaceArea [&Type "Double"]       6.3929606144100001e+02
$End
$SCF_Timings
   &GeometryIndex 544
   &TOTAL [&Type "Double"]       2.9709865000000004e+01
   &PREP [&Type "Double"]       2.1040340999999998e+01
   &FOCK [&Type "Double"]       2.4240127000000005e+01
   &DENS [&Type "Double"]       7.7972000000002595e-02
   &ETOT [&Type "Double"]       4.9273000000006562e-02
   &POP [&Type "Double"]       1.9113129999999998e+00
   &TRAFO [&Type "Double"]       4.9966000000004840e-02
   &DIIS [&Type "Double"]       6.8185999999997193e-02
   &SOSCF [&Type "Double"]       1.0031459999999868e+00
   &XC [&Type "Double"]       6.8016390000000015e+00
   &FOCKSTART [&Type "Double"]       7.6202800000000082e-01
   &SOLV [&Type "Double"]       1.2695230000000066e+00
   &SOLV_INIT [&Type "Double"]       2.1219679999999990e+00
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.0000000045806701e-06
   &INT_BF [&Type "Double"]       7.1747999999971057e-02
   &INT_DENS [&Type "Double"]       6.8995999999955870e-02
   &INT_DENSIO [&Type "Double"]       9.4305932169999996e+03
   &INT_FUNC [&Type "Double"]       6.2059999999917181e-03
   &INT_POT [&Type "Double"]       7.9321000000014408e-02
   &INT_POTIO [&Type "Double"]       2.2600000000068121e-03
   &INT_SUM [&Type "Double"]       1.0391200000000111e-01
   &SPLITRIJ [&Type "Double"]       4.3562009999999951e+00
   &COSX [&Type "Double"]       1.1130092000000008e+01
$End
$VdW_Correction
   &GeometryIndex 544
   &vdW [&Type "Double"]      -3.4080400534137564e-02
$End
$Single_Point_Data
   &GeometryIndex 544
   &FinalEnergy [&Type "Double"]      -1.9671560895555901e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 544
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7087099468674065e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7647095029270439e+01
1                                      1.4882152560393717e+01
2                                     -6.7178134608243212e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4436264747793246e+01
1                                     -1.3043102241714200e+01
2                                      9.2276401262954177e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2108302814771932e+00
1                                      1.8390503186795168e+00
2                                      2.5098266654710966e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 545
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.753473228993    4.037311154471    3.675289847619
              C     -3.489217349995    5.114024753810    2.882864402951
              C     -1.188751353385    3.951926829164    3.437430412501
              C     -1.189261342096    1.688403269954    4.796160389899
              C     -3.446013564043    0.616316349043    5.595385544541
              C     -5.735107954093    1.790055551822    5.035500990193
              H     -7.527206724416    4.952190119926    3.226000542691
              H     -7.495169409553    0.946280336158    5.647704376626
              H     -3.506752168612    6.865425232951    1.822052414541
              H      0.586060089952    0.750287180054    5.203269542994
              H     -3.424969434308   -1.144038828949    6.637403686689
              C      1.228252099205    5.167790739226    2.631736941874
              N      2.737124108048    6.227517753428    4.743361464329
              H      3.085835741724    4.846119245529    6.035981475360
              H      1.663233124016    7.536179597944    5.665685665010
              H      0.939710025657    6.625630382074    1.219090278034
              H      2.791653964023    3.371869996482    1.457081836179
              Cu     5.955947338427    7.775532934926    3.822988826290
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 545
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2791346055590136e-01
1                                     -2.0693307614431333e-01
2                                      1.7330341608384447e-01
3                                     -2.1361124448441338e-01
4                                     -1.2620211690717742e-01
5                                     -1.3498298341431614e-01
6                                      1.4316243655539429e-01
7                                      1.4513378832728918e-01
8                                      1.3824832281292410e-01
9                                      1.3969949527566849e-01
10                                     1.4301911054271721e-01
11                                    -1.6034578268850375e-01
12                                    -4.1011394885980934e-01
13                                     2.7793535577059414e-01
14                                     2.7629338677887649e-01
15                                     1.6547653871658685e-01
16                                     1.1639951255127812e-01
17                                     6.6143124963933175e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 545
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3384171370638409e-01
1                                     -1.0828613806884491e-01
2                                     -1.7638700464461898e-01
3                                     -1.1110380003623721e-01
4                                     -1.3388405029847661e-01
5                                     -1.3237608833990944e-01
6                                      1.5106102588440795e-01
7                                      1.5083184729542898e-01
8                                      1.5323615466407381e-01
9                                      1.5243777464457331e-01
10                                     1.5101290204863516e-01
11                                    -2.3187507629989756e-01
12                                    -1.5702972588658604e-02
13                                     1.9811213230543956e-01
14                                     2.0075242814662686e-01
15                                     1.4747617499979204e-01
16                                     1.6672269895128922e-01
17                                     5.7181370504279627e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 545
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4045555172360762e+00
1                                      1.3970463652994545e+00
2                                      9.7265194324864335e-01
3                                      1.3587143880353301e+00
4                                      9.7200040533137622e-01
5                                      1.3098408417683827e+00
6                                      9.0950223173786926e-01
7                                      1.4292831746768795e+00
8                                      9.7257013437912621e-01
9                                      1.3766026378005785e+00
10                                     9.7275537210646190e-01
11                                     9.6734053802059872e-01
12                                     8.7050721331922754e-01
13                                     9.7752777076814934e-01
14                                     9.4226869864502527e-01
15                                     9.0809845636751685e-01
16                                     9.0271371148990986e-01
17                                     6.3427225654285069e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1279134605559058e+00
1                                      6.2069330761443169e+00
2                                      5.8266965839161546e+00
3                                      6.2136112444844098e+00
4                                      6.1262021169071774e+00
5                                      6.1349829834143161e+00
6                                      8.5683756344460604e-01
7                                      8.5486621167271137e-01
8                                      8.6175167718707546e-01
9                                      8.6030050472433151e-01
10                                     8.5698088945728257e-01
11                                     6.1603457826885037e+00
12                                     7.4101139488598111e+00
13                                     7.2206464422940553e-01
14                                     7.2370661322112362e-01
15                                     8.3452346128341315e-01
16                                     8.8360048744872222e-01
17                                     2.8338568750360650e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2791346055590580e-01
1                                     -2.0693307614431689e-01
2                                      1.7330341608384536e-01
3                                     -2.1361124448440982e-01
4                                     -1.2620211690717742e-01
5                                     -1.3498298341431614e-01
6                                      1.4316243655539396e-01
7                                      1.4513378832728863e-01
8                                      1.3824832281292454e-01
9                                      1.3969949527566849e-01
10                                     1.4301911054271743e-01
11                                    -1.6034578268850375e-01
12                                    -4.1011394885981112e-01
13                                     2.7793535577059447e-01
14                                     2.7629338677887638e-01
15                                     1.6547653871658685e-01
16                                     1.1639951255127778e-01
17                                     6.6143124963934952e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8771525543061607e+00
1                                      3.9404528622562278e+00
2                                      3.5828447435955688e+00
3                                      3.9043288917078254e+00
4                                      3.8807182466540375e+00
5                                      3.8828422526938473e+00
6                                      9.6512557375058095e-01
7                                      9.6397228240445532e-01
8                                      9.7040736309319986e-01
9                                      9.7306534381968479e-01
10                                     9.6510157201965285e-01
11                                     3.7356031703095569e+00
12                                     3.3526095714802135e+00
13                                     9.2872796811878677e-01
14                                     9.2784577592799855e-01
15                                     9.6900183015726826e-01
16                                     9.6587206828790051e-01
17                                     6.8366291027300008e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8771525543060976e+00
1                                      3.9404528622560484e+00
2                                      3.5828447435954773e+00
3                                      3.9043288917077978e+00
4                                      3.8807182466539949e+00
5                                      3.8828422526941075e+00
6                                      9.6512557375052888e-01
7                                      9.6397228240454913e-01
8                                      9.7040736309318543e-01
9                                      9.7306534381964305e-01
10                                     9.6510157201962998e-01
11                                     3.7356031703095276e+00
12                                     3.3526095714801709e+00
13                                     9.2872796811879033e-01
14                                     9.2784577592800221e-01
15                                     9.6900183015726227e-01
16                                     9.6587206828789118e-01
17                                     6.8366291027308534e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 545
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671252126248121e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 545
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671252126248121e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847782429585834e+01
   &eCorr [&Type "Double"]      -3.8508190495809993e+00
   &eXC [&Type "Double"]      -9.2698601479166840e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 545
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0047332700000000e-01
   &NPoints [&Type "Integer"] 1706
   &SurfaceArea [&Type "Double"]       6.3875629277999997e+02
$End
$SCF_Timings
   &GeometryIndex 545
   &TOTAL [&Type "Double"]       2.4096903000000005e+01
   &PREP [&Type "Double"]       1.6825270000000000e+01
   &FOCK [&Type "Double"]       1.6458987999999998e+01
   &DENS [&Type "Double"]       1.7697800000000541e-01
   &ETOT [&Type "Double"]       2.1218760000000039e+00
   &POP [&Type "Double"]       1.9496089999999953e+00
   &TRAFO [&Type "Double"]       9.8141000000001810e-02
   &DIIS [&Type "Double"]       1.5912690000000005e+00
   &SOSCF [&Type "Double"]       1.1916460000000093e+00
   &XC [&Type "Double"]       3.5350989999999989e+00
   &FOCKSTART [&Type "Double"]       6.4406299999999561e-01
   &SOLV [&Type "Double"]       1.0058879999999988e+00
   &SOLV_INIT [&Type "Double"]       1.4081490000000008e+00
   &INT_PREP [&Type "Double"]       1.9999999949504854e-06
   &INT_BF [&Type "Double"]       1.0071000000001362e-01
   &INT_DENS [&Type "Double"]       8.8570999999976863e-02
   &INT_DENSIO [&Type "Double"]       1.2610633956000001e+04
   &INT_FUNC [&Type "Double"]       1.0526000000080415e-02
   &INT_POT [&Type "Double"]       7.5275999999977472e-02
   &INT_POTIO [&Type "Double"]       4.4429999999771042e-03
   &INT_SUM [&Type "Double"]       3.5489999999960276e-03
   &SPLITRIJ [&Type "Double"]       2.1456909999999958e+00
   &COSX [&Type "Double"]       9.5405920000000073e+00
$End
$VdW_Correction
   &GeometryIndex 545
   &vdW [&Type "Double"]      -3.3898254775141044e-02
$End
$Single_Point_Data
   &GeometryIndex 545
   &FinalEnergy [&Type "Double"]      -1.9671591108795872e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 545
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1311212506304201e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.4945880509061808e-05
1                                     -6.5443957665474540e-06
2                                      2.1802529391267801e-05
3                                     -3.4010324783199366e-06
4                                      2.6844761766194099e-05
5                                     -1.2473274759710164e-04
6                                      3.6809916714441125e-04
7                                     -1.8529684987949029e-04
8                                     -1.2121914696706831e-04
9                                     -5.6987388257103918e-05
10                                    -4.2361020618852799e-05
11                                     1.0213498789480073e-04
12                                     5.3808901757134402e-05
13                                     1.4345469544563955e-05
14                                    -6.3152822619574965e-06
15                                    -1.7062327029001352e-05
16                                     1.4799443430063900e-05
17                                    -2.3777581494978823e-05
18                                     9.2643650138006907e-06
19                                     4.1590265715448762e-06
20                                    -1.2129340915735636e-05
21                                     2.5091059954838058e-09
22                                    -8.4476460614139979e-06
23                                    -2.1677648563721638e-05
24                                     1.1942706501850595e-06
25                                     1.1756974199524789e-06
26                                    -2.0643173919311229e-06
27                                    -1.5694185430869379e-05
28                                    -6.3532541365187529e-06
29                                    -2.0230432859013472e-05
30                                     4.9377223659767144e-07
31                                    -2.5344706740987083e-06
32                                    -1.3376947895428221e-05
33                                    -4.7415203415069836e-02
34                                     5.4390084426841068e-02
35                                     3.5799812394260090e-02
36                                     6.3804915434243804e-05
37                                    -3.9487164958243470e-04
38                                    -3.0063171553707847e-04
39                                     2.5888808786391274e-05
40                                     9.1671944545082974e-06
41                                     2.5138275480001782e-05
42                                    -9.4059124544939752e-05
43                                     2.1322017905016984e-05
44                                    -1.2415641221154403e-05
45                                     2.0084078265984913e-04
46                                    -1.8795102420526746e-04
47                                    -1.3165979042894523e-04
48                                     4.6797716741108913e-02
49                                    -5.3659679254787235e-02
50                                    -3.5160692613599838e-02
51                                     6.6347348430500618e-05
52                                     1.2141227071490210e-05
53                                     2.0349353011507522e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 546
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.752288814756    4.039370464147    3.677979889458
              C     -3.487484989160    5.114966250777    2.885512922656
              C     -1.187728669759    3.950159891604    3.437192380279
              C     -1.189474189023    1.685368294351    4.793642369342
              C     -3.446739213495    0.614467136709    5.593275273144
              C     -5.735109740682    1.790777739959    5.036012511609
              H     -7.525501551352    4.956245707813    3.230659498670
              H     -7.495541274444    0.948062292506    5.648626503221
              H     -3.504103292419    6.867377308261    1.826357647417
              H      0.585319600994    0.745413794108    5.199003837051
              H     -3.426607485596   -1.146859502493    6.633683821949
              C      1.230854832760    5.163446200036    2.630128501908
              N      2.734832768153    6.230712195099    4.742610155832
              H      3.083399654207    4.852623645844    6.038766040657
              H      1.657735500944    7.539691079264    5.660465676088
              H      0.941532040520    6.619701092765    1.215736331239
              H      2.796128910341    3.365524433956    1.461040948488
              Cu     5.952669874326    7.781774573308    3.824294329314
$End
$SCF_Energy
   &GeometryIndex 546
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671251958543771e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 546
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671251958543771e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847580661989525e+01
   &eCorr [&Type "Double"]      -3.8507981463541201e+00
   &eXC [&Type "Double"]      -9.2698378808343648e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 546
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0045953800000000e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3886228668399997e+02
$End
$SCF_Timings
   &GeometryIndex 546
   &TOTAL [&Type "Double"]       9.2495460000000023e+00
   &PREP [&Type "Double"]       1.6008852999999998e+01
   &FOCK [&Type "Double"]       7.5162379999999942e+00
   &DENS [&Type "Double"]       6.8223999999997176e-02
   &ETOT [&Type "Double"]       6.0950999999999311e-02
   &TRAFO [&Type "Double"]       4.8694000000001125e-02
   &DIIS [&Type "Double"]       6.8708999999998355e-02
   &SOSCF [&Type "Double"]       2.1833499999999972e-01
   &XC [&Type "Double"]       1.7091920000000052e+00
   &FOCKSTART [&Type "Double"]       3.1120999999991739e-02
   &SOLV [&Type "Double"]       5.2532399999999768e-01
   &SOLV_INIT [&Type "Double"]       1.6451059999999993e+00
   &INT_BF [&Type "Double"]       5.3927000000022929e-02
   &INT_DENS [&Type "Double"]       5.8959999999974144e-02
   &INT_DENSIO [&Type "Double"]       4.4848919830000004e+03
   &INT_FUNC [&Type "Double"]       5.0870000000067250e-03
   &INT_POT [&Type "Double"]       6.4579999999988758e-02
   &INT_POTIO [&Type "Double"]       1.8359999999795207e-03
   &INT_SUM [&Type "Double"]       3.0782000000002085e-02
   &SPLITRIJ [&Type "Double"]       6.5232500000000471e-01
   &COSX [&Type "Double"]       5.3528439999999939e+00
$End
$VdW_Correction
   &GeometryIndex 546
   &vdW [&Type "Double"]      -3.3897218743600611e-02
$End
$Single_Point_Data
   &GeometryIndex 546
   &FinalEnergy [&Type "Double"]      -1.9671590930731206e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 546
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1281445966810602e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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4                                      3.8155656667660355e-06
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7                                     -5.2108076509514446e-05
8                                     -2.2609183141990356e-05
9                                     -4.3020626066544207e-05
10                                    -1.3620703109145662e-06
11                                     6.4762768423171069e-05
12                                     3.3929638560422455e-05
13                                     5.0941122082261386e-06
14                                    -2.0733136112780084e-05
15                                    -1.8416658702524920e-05
16                                     1.7676013418115006e-05
17                                    -2.0983046241429020e-05
18                                     2.7040467818176977e-06
19                                     1.2918759372205010e-06
20                                    -1.1005767665517295e-05
21                                    -1.1792979458642933e-07
22                                    -4.8899145860085031e-06
23                                    -1.3229777077307684e-05
24                                     5.8560280183373717e-06
25                                    -1.1283430686273056e-06
26                                     6.2536056406648801e-06
27                                    -4.0876652280252021e-06
28                                    -1.4155438982725024e-05
29                                    -2.2103720333108362e-06
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31                                    -3.4347771360275351e-06
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44                                     1.8823152359232766e-05
45                                     1.0649340284690808e-04
46                                    -7.6276988850065809e-05
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48                                     4.6887813189910803e-02
49                                    -5.3804935519309684e-02
50                                    -3.5071267905517588e-02
51                                     6.4653430656756803e-05
52                                     1.4116367900557565e-05
53                                     4.3136695529198595e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 547
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.748945845950    4.045069970630    3.685854430572
              C     -3.483209289795    5.116773718252    2.890812663278
              C     -1.185256201135    3.945019056534    3.434719663726
              C     -1.189614100384    1.677110265969    4.785653026060
              C     -3.447842335767    0.609626086356    5.587579337894
              C     -5.734422385498    1.792928351007    5.038173345694
              H     -7.520876852268    4.967341516604    3.244574090133
              H     -7.495631019171    0.953062059197    5.652481565963
              H     -3.497794321212    6.871765858656    1.835834979337
              H      0.583923802457    0.732558428663    5.185782131155
              H     -3.429789770254   -1.154194151814    6.623808195869
              C      1.236212957072    5.154105464448    2.626803033219
              N      2.727795060185    6.238915847643    4.740850764531
              H      3.073745435407    4.869255294687    6.046676003369
              H      1.643015329117    7.550219127601    5.645876918187
              H      0.947309289321    6.604320888544    1.205827585108
              H      2.808200905826    3.350842072162    1.475079824515
              Cu     5.945073303607    7.794102742875    3.828601079711
$End
$SCF_Energy
   &GeometryIndex 547
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671252221545637e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 547
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671252221545637e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847157866221877e+01
   &eCorr [&Type "Double"]      -3.8507677163645400e+00
   &eXC [&Type "Double"]      -9.2697925582586421e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 547
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0043427900000000e-01
   &NPoints [&Type "Integer"] 1710
   &SurfaceArea [&Type "Double"]       6.3910050775900004e+02
$End
$SCF_Timings
   &GeometryIndex 547
   &TOTAL [&Type "Double"]       1.3886986000000000e+01
   &PREP [&Type "Double"]       5.9126890000000003e+00
   &FOCK [&Type "Double"]       1.1714707000000004e+01
   &DENS [&Type "Double"]       1.5031799999999862e-01
   &ETOT [&Type "Double"]       1.0369000000000028e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       6.1008999999998537e-02
   &DIIS [&Type "Double"]       8.3248000000000211e-02
   &SOSCF [&Type "Double"]       5.1501699999999850e-01
   &XC [&Type "Double"]       3.0532299999999983e+00
   &FOCKSTART [&Type "Double"]       4.3238000000001442e-02
   &SOLV [&Type "Double"]       8.9802699999999636e-01
   &SOLV_INIT [&Type "Double"]       9.1642999999999919e-01
   &INT_BF [&Type "Double"]       8.9161000000021140e-02
   &INT_DENS [&Type "Double"]       8.7299999999989275e-02
   &INT_DENSIO [&Type "Double"]       5.0594609709999995e+03
   &INT_FUNC [&Type "Double"]       8.5450000000104609e-03
   &INT_POT [&Type "Double"]       7.7563999999970434e-02
   &INT_POTIO [&Type "Double"]       4.1820000000152291e-03
   &INT_SUM [&Type "Double"]       6.0119999999983520e-03
   &SPLITRIJ [&Type "Double"]       1.2497679999999978e+00
   &COSX [&Type "Double"]       7.0735269999999986e+00
$End
$VdW_Correction
   &GeometryIndex 547
   &vdW [&Type "Double"]      -3.3897637235093050e-02
$End
$Single_Point_Data
   &GeometryIndex 547
   &FinalEnergy [&Type "Double"]      -1.9671591197917987e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 547
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1244255427169156e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.5963432907173999e-05
1                                     -2.0160486309558605e-05
2                                     -1.2407399110344340e-05
3                                      2.7982818961095192e-06
4                                     -7.7371636473909955e-05
5                                     -3.9636938485598002e-05
6                                     -1.1124819012373326e-04
7                                      1.4864306532636398e-04
8                                      8.4056024760242762e-05
9                                     -4.4263157093147850e-07
10                                     4.9064444273996962e-05
11                                    -8.8875692756449257e-06
12                                     1.1375458093023576e-05
13                                    -8.2462946606634926e-06
14                                    -2.4263992268895883e-05
15                                    -1.5898085388219095e-05
16                                     1.3455688818945892e-06
17                                    -2.0019026833891052e-05
18                                    -3.1740407816719242e-06
19                                    -4.4642809780641966e-07
20                                    -9.0603606005817955e-06
21                                    -4.9912063294067191e-07
22                                    -6.3725391062338562e-06
23                                    -9.4594931857495013e-06
24                                     1.2196190632836681e-05
25                                     7.8603004148018090e-06
26                                     1.6436247405365390e-05
27                                    -5.2029079910991601e-06
28                                    -2.2442077028520945e-05
29                                     2.3376705210853243e-05
30                                    -2.8011804925436227e-06
31                                    -3.6198643280787343e-06
32                                    -6.4066873170649764e-06
33                                    -4.6932842274077805e-02
34                                     5.3871680864709975e-02
35                                     3.4434587830652390e-02
36                                    -1.8088574130304346e-04
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38                                     8.3349632271216643e-05
39                                     4.5314460643374106e-05
40                                     2.6664352331839161e-05
41                                     1.0562443813361453e-05
42                                     2.8491905934738179e-05
43                                    -2.0819611589831559e-05
44                                     3.3166036055051930e-05
45                                    -5.5797015174174561e-05
46                                     8.4505022122403700e-05
47                                     6.0993547678825485e-05
48                                     4.7167717027127423e-02
49                                    -5.4119510646539554e-02
50                                    -3.4625120811997680e-02
51                                     5.6861069445495425e-05
52                                     1.5497002269112799e-05
53                                     8.7337971384791662e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 548
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.747542812385    4.047406792375    3.689404713436
              C     -3.481603013398    5.117653363237    2.893078565714
              C     -1.184333858075    3.942819194498    3.433230123114
              C     -1.189508303197    1.673495164266    4.781720019024
              C     -3.447985069587    0.607471290916    5.585011310097
              C     -5.733875453949    1.793782820165    5.039337958945
              H     -7.519014385197    4.971858061692    3.250889680863
              H     -7.495319991103    0.955051260200    5.654510998648
              H     -3.495556994123    6.873659082943    1.839753712126
              H      0.583615821976    0.727031206540    5.179054422752
              H     -3.430660519914   -1.157506380678    6.619277884906
              C      1.237762595222    5.151133746352    2.625867731532
              N      2.724485031828    6.242663714820    4.740115340082
              H      3.067797520317    4.876685222886    6.050518301551
              H      1.637134433847    7.556103661026    5.638936240960
              H      0.950431504965    6.597498449559    1.200660352197
              H      2.813206874417    3.345207740160    1.483073828083
              Cu     5.942860579920    7.796808207055    3.830547454291
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 548
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2812409327729490e-01
1                                     -2.0685391945127218e-01
2                                      1.7258260026251104e-01
3                                     -2.1313863922991771e-01
4                                     -1.2616172143044313e-01
5                                     -1.3470887619587035e-01
6                                      1.4318440793278220e-01
7                                      1.4516337070923480e-01
8                                      1.3818136265479053e-01
9                                      1.3959922890131193e-01
10                                     1.4303352857875951e-01
11                                    -1.6080732855758040e-01
12                                    -4.1006453821213817e-01
13                                     2.7790609324696114e-01
14                                     2.7641660649831334e-01
15                                     1.6511662638982405e-01
16                                     1.1763780768005483e-01
17                                     6.6103748349999947e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 548
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3384332804729482e-01
1                                     -1.0845425842608147e-01
2                                     -1.7639395618932507e-01
3                                     -1.1111165637233000e-01
4                                     -1.3388514193476819e-01
5                                     -1.3238129786847086e-01
6                                      1.5106286291401494e-01
7                                      1.5083574337025674e-01
8                                      1.5324469314280043e-01
9                                      1.5247400329520933e-01
10                                     1.5100299827569907e-01
11                                    -2.3141234649146991e-01
12                                    -1.6021050270761172e-02
13                                     1.9810103621075359e-01
14                                     2.0059368803918232e-01
15                                     1.4744116887845704e-01
16                                     1.6719576292405869e-01
17                                     5.7155107855011167e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 548
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4043850676918841e+00
1                                      1.3966506779528691e+00
2                                      9.7264972861428622e-01
3                                      1.3580588731006367e+00
4                                      9.7227646418408087e-01
5                                      1.3110249121928441e+00
6                                      9.0882113389231556e-01
7                                      1.4281772252280982e+00
8                                      9.7295279768201226e-01
9                                      1.3768039844177824e+00
10                                     9.7275984378358316e-01
11                                     9.6733019075902205e-01
12                                     8.7048777842164038e-01
13                                     9.7761226097773557e-01
14                                     9.4269575647340165e-01
15                                     9.0814896428256608e-01
16                                     9.0288222076368174e-01
17                                     6.3463068201836137e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1281240932772922e+00
1                                      6.2068539194512757e+00
2                                      5.8274173997374916e+00
3                                      6.2131386392299195e+00
4                                      6.1261617214304405e+00
5                                      6.1347088761958721e+00
6                                      8.5681559206721780e-01
7                                      8.5483662929076587e-01
8                                      8.6181863734520947e-01
9                                      8.6040077109868796e-01
10                                     8.5696647142124038e-01
11                                     6.1608073285575795e+00
12                                     7.4100645382121373e+00
13                                     7.2209390675303886e-01
14                                     7.2358339350168666e-01
15                                     8.3488337361017595e-01
16                                     8.8236219231994517e-01
17                                     2.8338962516500018e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2812409327729224e-01
1                                     -2.0685391945127574e-01
2                                      1.7258260026250838e-01
3                                     -2.1313863922991949e-01
4                                     -1.2616172143044047e-01
5                                     -1.3470887619587213e-01
6                                      1.4318440793278220e-01
7                                      1.4516337070923413e-01
8                                      1.3818136265479053e-01
9                                      1.3959922890131204e-01
10                                     1.4303352857875962e-01
11                                    -1.6080732855757951e-01
12                                    -4.1006453821213729e-01
13                                     2.7790609324696114e-01
14                                     2.7641660649831334e-01
15                                     1.6511662638982405e-01
16                                     1.1763780768005483e-01
17                                     6.6103748349998170e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8769236149109130e+00
1                                      3.9400593447002041e+00
2                                      3.5826758981942497e+00
3                                      3.9052890786973773e+00
4                                      3.8797866422647775e+00
5                                      3.8824391968441239e+00
6                                      9.6512697704907824e-01
7                                      9.6396355649350951e-01
8                                      9.7037507508501974e-01
9                                      9.7299765074873212e-01
10                                     9.6509184009202742e-01
11                                     3.7367738035888554e+00
12                                     3.3530297308145656e+00
13                                     9.2875335041782814e-01
14                                     9.2788251781909303e-01
15                                     9.6902198987842225e-01
16                                     9.6596036043407885e-01
17                                     6.8442730926008011e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8769236149109991e+00
1                                      3.9400593447003587e+00
2                                      3.5826758981940632e+00
3                                      3.9052890786973711e+00
4                                      3.8797866422646772e+00
5                                      3.8824391968442686e+00
6                                      9.6512697704904371e-01
7                                      9.6396355649354148e-01
8                                      9.7037507508506893e-01
9                                      9.7299765074878397e-01
10                                     9.6509184009201099e-01
11                                     3.7367738035886537e+00
12                                     3.3530297308145833e+00
13                                     9.2875335041782492e-01
14                                     9.2788251781909348e-01
15                                     9.6902198987839694e-01
16                                     9.6596036043404587e-01
17                                     6.8442730926010853e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 548
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671251765767804e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 548
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671251765767804e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847253899525853e+01
   &eCorr [&Type "Double"]      -3.8507684149847314e+00
   &eXC [&Type "Double"]      -9.2698022314510581e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 548
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0042418700000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3918367143099999e+02
$End
$SCF_Timings
   &GeometryIndex 548
   &TOTAL [&Type "Double"]       1.3349026000000000e+01
   &PREP [&Type "Double"]       1.5841297000000001e+01
   &FOCK [&Type "Double"]       9.3067799999999927e+00
   &DENS [&Type "Double"]       8.0885999999999569e-02
   &ETOT [&Type "Double"]       5.2571000000003920e-02
   &POP [&Type "Double"]       5.5684240000000003e+00
   &TRAFO [&Type "Double"]       2.3725169999999984e+00
   &DIIS [&Type "Double"]       1.0867599999999911e-01
   &SOSCF [&Type "Double"]       2.1050300000000277e-01
   &XC [&Type "Double"]       2.4957010000000039e+00
   &FOCKSTART [&Type "Double"]       3.7109999999994869e-02
   &SOLV [&Type "Double"]       5.5091200000000740e-01
   &SOLV_INIT [&Type "Double"]       2.3475569999999992e+00
   &INT_BF [&Type "Double"]       7.6441999999975252e-02
   &INT_DENS [&Type "Double"]       7.2952999999991164e-02
   &INT_DENSIO [&Type "Double"]       4.8889206809999996e+03
   &INT_FUNC [&Type "Double"]       6.7399999999544491e-03
   &INT_POT [&Type "Double"]       8.2372999999996921e-02
   &INT_POTIO [&Type "Double"]       2.5580000000537950e-03
   &INT_SUM [&Type "Double"]       2.0579999999981169e-03
   &SPLITRIJ [&Type "Double"]       7.3062200000000210e-01
   &COSX [&Type "Double"]       6.2589229999999993e+00
$End
$VdW_Correction
   &GeometryIndex 548
   &vdW [&Type "Double"]      -3.3898826466383800e-02
$End
$Single_Point_Data
   &GeometryIndex 548
   &FinalEnergy [&Type "Double"]      -1.9671590754032468e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 548
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7106009630570580e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7618858568151385e+01
1                                      1.4940372197960805e+01
2                                     -6.6861951902100114e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4407556795981421e+01
1                                     -1.3097245970653072e+01
2                                      9.1149015394498001e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2113017721699642e+00
1                                      1.8431262273077333e+00
2                                      2.4287063492397887e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 549
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.746261370554    4.046844756304    3.688314433591
              C     -3.480051679348    5.116304465792    2.891698735955
              C     -1.183067219082    3.941135956983    3.432333911389
              C     -1.188802156305    1.672276843443    4.781604047765
              C     -3.447548100222    0.607040537159    5.585183695138
              C     -5.733150999759    1.793681931400    5.039023173130
              H     -7.517508455969    4.971546278739    3.249420106768
              H     -7.494806738137    0.955560717410    5.654423623950
              H     -3.493571608920    6.871951106606    1.837769509150
              H      0.584093924609    0.725548096460    5.179325373155
              H     -3.430658972628   -1.157585372770    6.620057845394
              C      1.239330767170    5.148624498490    2.624639898687
              N      2.726227072522    6.240544964432    4.738563640601
              H      3.069184904462    4.874939394231    6.049448256269
              H      1.639142693964    7.554540189241    5.636895176744
              H      0.952376510373    6.594564124666    1.198925159937
              H      2.791979399386    3.367656087832    1.498789259300
              Cu     5.944985989998    7.793648021593    3.828572791397
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 549
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2806729203061273e-01
1                                     -2.0682494057937362e-01
2                                      1.7163593610598049e-01
3                                     -2.1346172686499632e-01
4                                     -1.2627716041747661e-01
5                                     -1.3491450842618136e-01
6                                      1.4309481580473826e-01
7                                      1.4507684642435759e-01
8                                      1.3807013097255383e-01
9                                      1.3956275642272475e-01
10                                     1.4295749462594920e-01
11                                    -1.5966172720401506e-01
12                                    -4.1094127429138183e-01
13                                     2.7775023724539838e-01
14                                     2.7617890302970072e-01
15                                     1.6423001177502772e-01
16                                     1.2083436889276333e-01
17                                     6.6075712851455037e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 549
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3393794767508549e-01
1                                     -1.0861322263836826e-01
2                                     -1.7592945163118578e-01
3                                     -1.1124527301674547e-01
4                                     -1.3398260482919166e-01
5                                     -1.3256298577433956e-01
6                                      1.5101768940776250e-01
7                                      1.5079945301713371e-01
8                                      1.5318350867837194e-01
9                                      1.5246265222178201e-01
10                                     1.5097076412526189e-01
11                                    -2.3288343278173418e-01
12                                    -1.5947331143667753e-02
13                                     1.9803748343651406e-01
14                                     2.0047189675904742e-01
15                                     1.4746948125540704e-01
16                                     1.6897893666732489e-01
17                                     5.7171038392139550e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 549
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4044793444136978e+00
1                                      1.3965986375579935e+00
2                                      9.7270707368355569e-01
3                                      1.3582266424943668e+00
4                                      9.7233373737452733e-01
5                                      1.3112445209359211e+00
6                                      9.0832430500804362e-01
7                                      1.4278657951404738e+00
8                                      9.7305334969093427e-01
9                                      1.3769627447020194e+00
10                                     9.7281806147443284e-01
11                                     9.6738221870877572e-01
12                                     8.6962485441561033e-01
13                                     9.7788115589748026e-01
14                                     9.4478459036244833e-01
15                                     9.0825684880605895e-01
16                                     9.0334112643984854e-01
17                                     6.3516774852096058e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1280672920306163e+00
1                                      6.2068249405793789e+00
2                                      5.8283640638940186e+00
3                                      6.2134617268649990e+00
4                                      6.1262771604174802e+00
5                                      6.1349145084261831e+00
6                                      8.5690518419526196e-01
7                                      8.5492315357564252e-01
8                                      8.6192986902744617e-01
9                                      8.6043724357727536e-01
10                                     8.5704250537405091e-01
11                                     6.1596617272040177e+00
12                                     7.4109412742913863e+00
13                                     7.2224976275460184e-01
14                                     7.2382109697029917e-01
15                                     8.3576998822497273e-01
16                                     8.7916563110723700e-01
17                                     2.8339242871485460e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2806729203061629e-01
1                                     -2.0682494057937895e-01
2                                      1.7163593610598138e-01
3                                     -2.1346172686499898e-01
4                                     -1.2627716041748016e-01
5                                     -1.3491450842618313e-01
6                                      1.4309481580473804e-01
7                                      1.4507684642435748e-01
8                                      1.3807013097255383e-01
9                                      1.3956275642272464e-01
10                                     1.4295749462594909e-01
11                                    -1.5966172720401772e-01
12                                    -4.1094127429138627e-01
13                                     2.7775023724539816e-01
14                                     2.7617890302970083e-01
15                                     1.6423001177502727e-01
16                                     1.2083436889276300e-01
17                                     6.6075712851453972e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8768636866425688e+00
1                                      3.9397435210755098e+00
2                                      3.5822151485423390e+00
3                                      3.9049667967070771e+00
4                                      3.8796610414270276e+00
5                                      3.8824670486759914e+00
6                                      9.6513571903229634e-01
7                                      9.6398054875193462e-01
8                                      9.7035350484171601e-01
9                                      9.7279359661988851e-01
10                                     9.6510238236788504e-01
11                                     3.7372257110448874e+00
12                                     3.3528395607288974e+00
13                                     9.2882729094621519e-01
14                                     9.2801046606389515e-01
15                                     9.6923771295368022e-01
16                                     9.6525839623726606e-01
17                                     6.8476372339844715e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8768636866425927e+00
1                                      3.9397435210756031e+00
2                                      3.5822151485424332e+00
3                                      3.9049667967072157e+00
4                                      3.8796610414270702e+00
5                                      3.8824670486760091e+00
6                                      9.6513571903232187e-01
7                                      9.6398054875198369e-01
8                                      9.7035350484174754e-01
9                                      9.7279359661991838e-01
10                                     9.6510238236792922e-01
11                                     3.7372257110449523e+00
12                                     3.3528395607289383e+00
13                                     9.2882729094621330e-01
14                                     9.2801046606390913e-01
15                                     9.6923771295368988e-01
16                                     9.6525839623726839e-01
17                                     6.8476372339836189e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 549
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671283756302835e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 549
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671283756302835e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850565935138903e+01
   &eCorr [&Type "Double"]      -3.8510321319694985e+00
   &eXC [&Type "Double"]      -9.2701598067108407e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 549
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0044141800000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3867878684599998e+02
$End
$SCF_Timings
   &GeometryIndex 549
   &TOTAL [&Type "Double"]       1.6406148000000002e+01
   &PREP [&Type "Double"]       6.3388730000000004e+00
   &FOCK [&Type "Double"]       1.3054946999999991e+01
   &DENS [&Type "Double"]       2.4454099999999812e-01
   &ETOT [&Type "Double"]       1.3406299999999582e-01
   &POP [&Type "Double"]       2.3328880000000005e+00
   &TRAFO [&Type "Double"]       1.0469999999999757e-01
   &DIIS [&Type "Double"]       2.6970300000000158e-01
   &SOSCF [&Type "Double"]       4.2522599999999855e-01
   &XC [&Type "Double"]       3.3225579999999999e+00
   &FOCKSTART [&Type "Double"]       5.3685999999996348e-02
   &SOLV [&Type "Double"]       1.1386600000000087e+00
   &SOLV_INIT [&Type "Double"]       1.3998899999999992e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.4580499999998864e-01
   &INT_DENS [&Type "Double"]       1.2583499999999859e-01
   &INT_DENSIO [&Type "Double"]       6.1578438729999998e+03
   &INT_FUNC [&Type "Double"]       1.3364000000006371e-02
   &INT_POT [&Type "Double"]       1.2145399999999906e-01
   &INT_POTIO [&Type "Double"]       1.4865999999996937e-02
   &INT_SUM [&Type "Double"]       3.3870000000000289e-03
   &SPLITRIJ [&Type "Double"]       2.2083720000000016e+00
   &COSX [&Type "Double"]       7.3832729999999982e+00
$End
$VdW_Correction
   &GeometryIndex 549
   &vdW [&Type "Double"]      -3.3752371610459755e-02
$End
$Single_Point_Data
   &GeometryIndex 549
   &FinalEnergy [&Type "Double"]      -1.9671621280018940e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 549
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1294527095713837e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.3381408326116110e-06
1                                     -2.0816571523823925e-05
2                                      1.8587602095207862e-05
3                                      9.3901688711514543e-06
4                                      5.9687641076327114e-06
5                                     -1.1948780803564828e-04
6                                      2.7850545499871385e-04
7                                     -1.2724794671675895e-04
8                                     -8.0739581521236032e-05
9                                     -4.5685685174601145e-05
10                                    -1.6710921471488273e-05
11                                     8.3886164177982816e-05
12                                     5.2932876437228213e-05
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5                                     -1.3255050769863264e-01
6                                      1.5102127579382141e-01
7                                      1.5080601183105724e-01
8                                      1.5319910478869647e-01
9                                      1.5250154125670523e-01
10                                     1.5096415584294265e-01
11                                    -2.3243579949556814e-01
12                                    -1.6277137412431308e-02
13                                     1.9806613198100953e-01
14                                     2.0028810838748734e-01
15                                     1.4743735269034386e-01
16                                     1.6939268770796023e-01
17                                     5.7143594744847093e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 552
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4042951583016228e+00
1                                      1.3960405663812339e+00
2                                      9.7270863490914206e-01
3                                      1.3572190145613308e+00
4                                      9.7271873499419814e-01
5                                      1.3127909898616024e+00
6                                      9.0764333110510120e-01
7                                      1.4264409125029363e+00
8                                      9.7345516916582553e-01
9                                      1.3772372538096411e+00
10                                     9.7285069688812831e-01
11                                     9.6736442516126742e-01
12                                     8.6959588834427970e-01
13                                     9.7783330428913517e-01
14                                     9.4537022693931361e-01
15                                     9.0832965445474656e-01
16                                     9.0351224574985367e-01
17                                     6.3548895183636556e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1282026732854256e+00
1                                      6.2068266264893932e+00
2                                      5.8289939686967651e+00
3                                      6.2128790592436811e+00
4                                      6.1262407898767473e+00
5                                      6.1346191654003546e+00
6                                      8.5688179414778065e-01
7                                      8.5487943236570163e-01
8                                      8.6199267730046469e-01
9                                      8.6054576055417420e-01
10                                     8.5702718202209593e-01
11                                     6.1604371844710677e+00
12                                     7.4108843454562159e+00
13                                     7.2226957532126268e-01
14                                     7.2372590129108127e-01
15                                     8.3595318291386678e-01
16                                     8.7807351246655396e-01
17                                     2.8339567168697144e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2820267328542556e-01
1                                     -2.0682662648939321e-01
2                                      1.7100603130323488e-01
3                                     -2.1287905924368111e-01
4                                     -1.2624078987674725e-01
5                                     -1.3461916540035457e-01
6                                      1.4311820585221935e-01
7                                      1.4512056763429837e-01
8                                      1.3800732269953531e-01
9                                      1.3945423944582580e-01
10                                     1.4297281797790407e-01
11                                    -1.6043718447106770e-01
12                                    -4.1088434545621588e-01
13                                     2.7773042467873732e-01
14                                     2.7627409870891873e-01
15                                     1.6404681708613322e-01
16                                     1.2192648753344604e-01
17                                     6.6043283130285602e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8764070223296656e+00
1                                      3.9391749889862169e+00
2                                      3.5820043035441795e+00
3                                      3.9063152739297387e+00
4                                      3.8785251679862567e+00
5                                      3.8820291100892081e+00
6                                      9.6513334213889856e-01
7                                      9.6396485767681461e-01
8                                      9.7031555866627628e-01
9                                      9.7270497966939418e-01
10                                     9.6509911404892534e-01
11                                     3.7386682507670193e+00
12                                     3.3532601826112067e+00
13                                     9.2885282295315641e-01
14                                     9.2806293748112278e-01
15                                     9.6914106781106490e-01
16                                     9.6539918389207524e-01
17                                     6.8554294638511948e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8764070223296319e+00
1                                      3.9391749889862604e+00
2                                      3.5820043035441120e+00
3                                      3.9063152739296356e+00
4                                      3.8785251679861883e+00
5                                      3.8820291100890660e+00
6                                      9.6513334213886803e-01
7                                      9.6396485767682061e-01
8                                      9.7031555866628927e-01
9                                      9.7270497966937697e-01
10                                     9.6509911404891746e-01
11                                     3.7386682507669144e+00
12                                     3.3532601826112316e+00
13                                     9.2885282295315541e-01
14                                     9.2806293748114144e-01
15                                     9.6914106781105858e-01
16                                     9.6539918389207158e-01
17                                     6.8554294638508395e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 552
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671283761415816e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 552
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671283761415816e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849947811607464e+01
   &eCorr [&Type "Double"]      -3.8509843192111073e+00
   &eXC [&Type "Double"]      -9.2700932130818572e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 552
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0038434100000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3913277009399997e+02
$End
$SCF_Timings
   &GeometryIndex 552
   &TOTAL [&Type "Double"]       1.2067815999999999e+01
   &PREP [&Type "Double"]       9.1067389999999993e+00
   &FOCK [&Type "Double"]       9.8168119999999970e+00
   &DENS [&Type "Double"]       1.3066600000000150e-01
   &ETOT [&Type "Double"]       8.2291000000001446e-02
   &POP [&Type "Double"]       4.1830739999999977e+00
   &TRAFO [&Type "Double"]       5.1714000000000482e-02
   &DIIS [&Type "Double"]       6.2443999999999278e-02
   &SOSCF [&Type "Double"]       3.2802800000000154e-01
   &XC [&Type "Double"]       3.0250489999999992e+00
   &FOCKSTART [&Type "Double"]       3.9927000000002266e-02
   &SOLV [&Type "Double"]       7.3559500000000178e-01
   &SOLV_INIT [&Type "Double"]       1.2290509999999992e+00
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.9999999967268423e-06
   &INT_BF [&Type "Double"]       9.0596000000003230e-02
   &INT_DENS [&Type "Double"]       8.6180999999985630e-02
   &INT_DENSIO [&Type "Double"]       4.6825362099999993e+03
   &INT_FUNC [&Type "Double"]       7.8900000000263759e-03
   &INT_POT [&Type "Double"]       8.1638000000015865e-02
   &INT_POTIO [&Type "Double"]       3.5959999999750636e-03
   &INT_SUM [&Type "Double"]       2.5509999999968613e-03
   &SPLITRIJ [&Type "Double"]       1.1977069999999994e+00
   &COSX [&Type "Double"]       5.5712989999999927e+00
$End
$VdW_Correction
   &GeometryIndex 552
   &vdW [&Type "Double"]      -3.3754640492523878e-02
$End
$Single_Point_Data
   &GeometryIndex 552
   &FinalEnergy [&Type "Double"]      -1.9671621307820742e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 552
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7110771301795737e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7584118819611199e+01
1                                      1.4999980241127762e+01
2                                     -6.5929260654231725e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4375129946725778e+01
1                                     -1.3150958169130629e+01
2                                      8.9509179463855881e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2089888728854206e+00
1                                      1.8490220719971333e+00
2                                      2.3579918809624156e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 553
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.737538233485    4.058384537617    3.704869994293
              C     -3.469300234443    5.119370654506    2.902961106327
              C     -1.176488210089    3.928364244033    3.426123106406
              C     -1.188296715193    1.652658324034    4.763228338533
              C     -3.449202885198    0.595504279432    5.572282303576
              C     -5.730509439077    1.797856159678    5.043619734737
              H     -7.505816067461    4.994854089159    3.279099782944
              H     -7.493907282286    0.966410829801    5.663108369204
              H     -3.478128842345    6.880284783066    1.857702235051
              H      0.581742396342    0.695475088991    5.148379085327
              H     -3.437190474342   -1.174515902568    6.597996030469
              C      1.251506524221    5.127191119497    2.617574935758
              N      2.711863603827    6.257678069304    4.732827608116
              H      3.044708868720    4.911893031618    6.066716835170
              H      1.610257797429    7.579753047400    5.600491737082
              H      0.969100532164    6.556183789840    1.173429887753
              H      2.796356161246    3.359445834882    1.548831037851
              Cu     5.932736461532    7.812030617721    3.835746509725
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 553
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2819383852630217e-01
1                                     -2.0677074289678288e-01
2                                      1.7007932928279068e-01
3                                     -2.1322399868391706e-01
4                                     -1.2633726045314297e-01
5                                     -1.3478638160013556e-01
6                                      1.4303101666958495e-01
7                                      1.4504527581329119e-01
8                                      1.3790418058658016e-01
9                                      1.3942222730467235e-01
10                                     1.4292295933232291e-01
11                                    -1.5915381411081597e-01
12                                    -4.1174065180420527e-01
13                                     2.7757615472529729e-01
14                                     2.7605714091672029e-01
15                                     1.6313983635195550e-01
16                                     1.2488421132802441e-01
17                                     6.6014435576417796e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 553
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3402652167580964e-01
1                                     -1.0890560412276962e-01
2                                     -1.7544772739693570e-01
3                                     -1.1134538536568961e-01
4                                     -1.3406713420771954e-01
5                                     -1.3271836484435084e-01
6                                      1.5097840448410038e-01
7                                      1.5077282291036087e-01
8                                      1.5314194918388047e-01
9                                      1.5249497049110894e-01
10                                     1.5093497967343095e-01
11                                    -2.3368338544507061e-01
12                                    -1.6178951728570645e-02
13                                     1.9800584105759966e-01
14                                     2.0017849302650093e-01
15                                     1.4748109960828160e-01
16                                     1.7079505564350028e-01
17                                     5.7158945870827438e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 553
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4043574732086932e+00
1                                      1.3959940958485240e+00
2                                      9.7276815496037339e-01
3                                      1.3573333303941875e+00
4                                      9.7277708569405585e-01
5                                      1.3130077624888070e+00
6                                      9.0720531605382448e-01
7                                      1.4261601975833484e+00
8                                      9.7355275104324301e-01
9                                      1.3774640866620473e+00
10                                     9.7285461261730699e-01
11                                     9.6739854656590585e-01
12                                     8.6869737202904318e-01
13                                     9.7807920495247436e-01
14                                     9.4747967415679257e-01
15                                     9.0843701691456191e-01
16                                     9.0395571173718503e-01
17                                     6.3601704307800855e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1281938385263022e+00
1                                      6.2067707428967802e+00
2                                      5.8299206707172075e+00
3                                      6.2132239986839171e+00
4                                      6.1263372604531368e+00
5                                      6.1347863816001356e+00
6                                      8.5696898333041527e-01
7                                      8.5495472418670926e-01
8                                      8.6209581941341962e-01
9                                      8.6057777269532754e-01
10                                     8.5707704066767698e-01
11                                     6.1591538141108151e+00
12                                     7.4117406518042017e+00
13                                     7.2242384527470294e-01
14                                     7.2394285908328004e-01
15                                     8.3686016364804494e-01
16                                     8.7511578867197559e-01
17                                     2.8339855644235840e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2819383852630217e-01
1                                     -2.0677074289678021e-01
2                                      1.7007932928279246e-01
3                                     -2.1322399868391706e-01
4                                     -1.2633726045313676e-01
5                                     -1.3478638160013556e-01
6                                      1.4303101666958473e-01
7                                      1.4504527581329074e-01
8                                      1.3790418058658038e-01
9                                      1.3942222730467246e-01
10                                     1.4292295933232302e-01
11                                    -1.5915381411081508e-01
12                                    -4.1174065180420172e-01
13                                     2.7757615472529706e-01
14                                     2.7605714091671996e-01
15                                     1.6313983635195506e-01
16                                     1.2488421132802441e-01
17                                     6.6014435576416020e-01
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                                                         0

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2                                      3.5815636832411375e+00
3                                      3.9060353742681748e+00
4                                      3.8784345977065104e+00
5                                      3.8821394547222816e+00
6                                      9.6514614684933608e-01
7                                      9.6397980039861264e-01
8                                      9.7029088529712848e-01
9                                      9.7250582432942401e-01
10                                     9.6510372990391813e-01
11                                     3.7391496771614037e+00
12                                     3.3530287751772896e+00
13                                     9.2892917025859001e-01
14                                     9.2817920480480598e-01
15                                     9.6936715370210880e-01
16                                     9.6478226820627389e-01
17                                     6.8587958668693716e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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1                                      3.9387852014297824e+00
2                                      3.5815636832412245e+00
3                                      3.9060353742680247e+00
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7                                      9.6397980039859366e-01
8                                      9.7029088529713470e-01
9                                      9.7250582432939148e-01
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14                                     9.2817920480481297e-01
15                                     9.6936715370209814e-01
16                                     9.6478226820624680e-01
17                                     6.8587958668699400e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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15                                     0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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   &State [&Type "Integer"] -1
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$End
$SCF_Energy
   &GeometryIndex 553
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671314840361663e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &SurfaceArea [&Type "Double"]       6.3867651662599997e+02
$End
$SCF_Timings
   &GeometryIndex 553
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   &INT_FUNC [&Type "Double"]       9.6740000000181681e-03
   &INT_POT [&Type "Double"]       8.8597000000007142e-02
   &INT_POTIO [&Type "Double"]       4.5189999999877273e-03
   &INT_SUM [&Type "Double"]       5.6800000000016837e-03
   &SPLITRIJ [&Type "Double"]       1.3829070000000012e+00
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$VdW_Correction
   &GeometryIndex 553
   &vdW [&Type "Double"]      -3.3647486853823898e-02
$End
$Single_Point_Data
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                                                         0

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3                                      2.0714272939491014e-05
4                                      1.8338956644526738e-06
5                                     -1.0618677421671692e-04
6                                      2.3435454921777251e-04
7                                     -1.0890166605122660e-04
8                                     -6.9518720154330505e-05
9                                     -4.2456121588840628e-05
10                                    -1.1182484478738637e-05
11                                     7.5350503635137367e-05
12                                     5.0038818008088726e-05
13                                     7.6826102718876698e-06
14                                    -3.8119704145956257e-06
15                                    -2.3215886242501681e-05
16                                     2.0025391795652059e-05
17                                    -2.4591247352910150e-05
18                                     9.4067854182917085e-06
19                                     1.7991906434410574e-06
20                                    -1.2949398031910560e-05
21                                     1.4180099674360484e-06
22                                    -7.3732901836270448e-06
23                                    -1.6662520752980652e-05
24                                     7.6357614014558044e-07
25                                     1.6563973445371549e-06
26                                    -6.1186813184296775e-07
27                                    -1.3972057701318734e-05
28                                    -1.1066447872731962e-05
29                                    -2.1711092723688397e-06
30                                     6.4238350571086792e-07
31                                    -2.0627218012127073e-06
32                                    -7.5842242427696851e-06
33                                    -4.7778510754604465e-02
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35                                     3.3217159900744440e-02
36                                    -4.2472225648065767e-05
37                                    -3.2206115473426165e-04
38                                    -1.9091684391191562e-04
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44                                    -1.5165061742486023e-05
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51                                     9.8244693586770526e-05
52                                     2.6507487756186185e-05
53                                    -6.9558236577969590e-06
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$Geometry
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              C      1.253653240123    5.123543765737    2.616428251155
              N      2.709367478615    6.260971176652    4.732033488420
              H      3.040921396018    4.918532466911    6.069607914618
              H      1.605191432822    7.583970466259    5.594807962696
              H      0.971376650517    6.550223498994    1.169751888207
              H      2.800631161291    3.353891480006    1.553937116782
              Cu     5.930135972534    7.816436359556    3.837091737144
$End
$SCF_Energy
   &GeometryIndex 554
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671314590328466e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671314590328466e+03  "No Van der Waals correction"
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$SCF_Timings
   &GeometryIndex 554
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$VdW_Correction
   &GeometryIndex 554
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$Geometry
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              H      0.981997431437    6.524971950359    1.153403463694
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              Cu     5.919898511926    7.831647239493    3.843391632245
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$SCF_Energy
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$DFT_Energy
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$Solvation_Details
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   &GeometryIndex 555
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   &GeometryIndex 555
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1175278671229426e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.0085615110484664e-05
1                                     -1.6029402335113100e-05
2                                     -1.5513758563262855e-05
3                                      7.0080181202678438e-08
4                                     -1.0217765285726674e-04
5                                     -2.9805052107060057e-05
6                                     -2.3665651704864364e-04
7                                      2.3102737847943130e-04
8                                      1.0649584698362040e-04
9                                      8.9314259553573572e-06
10                                     5.6040408788008691e-05
11                                    -2.1517475328636373e-05
12                                     9.8865902893576700e-06
13                                    -1.4975518069298098e-05
14                                    -2.4623504446236150e-05
15                                    -9.0497925948116831e-06
16                                    -2.9448773834159789e-07
17                                    -1.3022221961454924e-05
18                                    -6.5875741813779636e-06
19                                    -3.5597928492991644e-06
20                                    -9.8225813678856581e-06
21                                     6.1162174987367066e-07
22                                    -7.0104641654460852e-06
23                                    -4.4089151886741551e-06
24                                     1.2710788206452640e-05
25                                    -1.1576467116511391e-08
26                                     1.6915188256226522e-05
27                                     5.6989017265572726e-06
28                                    -1.9870616730685033e-05
29                                     3.3243319431675670e-05
30                                    -1.4871369130187890e-06
31                                    -9.3895362791569879e-07
32                                     9.3781968718280209e-07
33                                    -4.7478049441135747e-02
34                                     5.4225090116261560e-02
35                                     3.1512402685737892e-02
36                                    -2.2881212185555712e-04
37                                     1.6904490474339270e-04
38                                     1.5936509490188988e-04
39                                     5.0622865999572296e-05
40                                     4.3758979833337971e-05
41                                     1.3782149500946478e-05
42                                     5.2864809687868606e-05
43                                    -2.6253402850528605e-05
44                                     3.3126935087327659e-05
45                                    -1.2182158541131430e-04
46                                     1.4566256390347151e-04
47                                     8.4789537801872308e-05
48                                     4.7900132965305625e-02
49                                    -5.4700484306328560e-02
50                                    -3.1847440756228286e-02
51                                     6.1019555906177258e-05
52                                     2.0981889279022051e-05
53                                     5.0954909818767011e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 556
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.730335145380    4.069585782414    3.721510184842
              C     -3.460547546895    5.123422965147    2.914890390471
              C     -1.171459240467    3.918034883642    3.421197743359
              C     -1.188532178154    1.635488065858    4.746067392418
              C     -3.451171452979    0.585098620244    5.559922958802
              C     -5.728555518258    1.801751912444    5.048241126856
              H     -7.495954155861    5.016734052334    3.308479936344
              H     -7.493335911029    0.975959139932    5.671376632704
              H     -3.465333869718    6.889576035932    1.878385971473
              H      0.578888573946    0.668736231064    5.119022679157
              H     -3.443383747591   -1.190265556605    6.576420456770
              C      1.261363200523    5.109791799223    2.612472950778
              N      2.696513804568    6.275888727973    4.728498173575
              H      3.018859801716    4.948468152826    6.083309634296
              H      1.581661125486    7.605164128778    5.567263948183
              H      0.983461132993    6.522785878954    1.151296480122
              H      2.820164390237    3.331455795221    1.582251023514
              Cu     5.919590698423    7.831145982632    3.844380954656
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 556
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2821185541352520e-01
1                                     -2.0688678008403727e-01
2                                      1.6957292465115437e-01
3                                     -2.1271770225165643e-01
4                                     -1.2630244503606214e-01
5                                     -1.3455975334649040e-01
6                                      1.4306641089122274e-01
7                                      1.4508349971020285e-01
8                                      1.3783599077338882e-01
9                                      1.3928397361699196e-01
10                                     1.4294466525191085e-01
11                                    -1.5980064239371305e-01
12                                    -4.1168614846264706e-01
13                                     2.7755818108744745e-01
14                                     2.7612665303979833e-01
15                                     1.6302834022246260e-01
16                                     1.2578581512454690e-01
17                                     6.5987887261935896e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 556
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3402805637431303e-01
1                                     -1.0902555459750385e-01
2                                     -1.7545503026189113e-01
3                                     -1.1134046154296584e-01
4                                     -1.3405612842711445e-01
5                                     -1.3270819045677928e-01
6                                      1.5098236237721119e-01
7                                      1.5077947543766235e-01
8                                      1.5315811835395432e-01
9                                      1.5252358336248406e-01
10                                     1.5093073906506504e-01
11                                    -2.3323696462996146e-01
12                                    -1.6489202331553265e-02
13                                     1.9804386992406453e-01
14                                     2.0000268442949476e-01
15                                     1.4745229545569871e-01
16                                     1.7113009930183032e-01
17                                     5.7133636091496598e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 556
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4042277309165705e+00
1                                      1.3954441819021313e+00
2                                      9.7273427607970009e-01
3                                      1.3562431204467083e+00
4                                      9.7317301093148256e-01
5                                      1.3144885280720711e+00
6                                      9.0671694945311498e-01
7                                      1.4247885459477296e+00
8                                      9.7392153167518158e-01
9                                      1.3778447864055545e+00
10                                     9.7287443334197488e-01
11                                     9.6738315135808206e-01
12                                     8.6877008416831680e-01
13                                     9.7800546731312976e-01
14                                     9.4792026751167335e-01
15                                     9.0850982449439865e-01
16                                     9.0409576947379355e-01
17                                     6.3629737058888614e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1282118554135216e+00
1                                      6.2068867800840399e+00
2                                      5.8304270753488465e+00
3                                      6.2127177022516591e+00
4                                      6.1263024450360657e+00
5                                      6.1345597533464922e+00
6                                      8.5693358910877704e-01
7                                      8.5491650028979738e-01
8                                      8.6216400922661096e-01
9                                      8.6071602638300782e-01
10                                     8.5705533474808904e-01
11                                     6.1598006423937139e+00
12                                     7.4116861484626524e+00
13                                     7.2244181891255277e-01
14                                     7.2387334696020222e-01
15                                     8.3697165977753785e-01
16                                     8.7421418487545266e-01
17                                     2.8340121127380645e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2821185541352165e-01
1                                     -2.0688678008403993e-01
2                                      1.6957292465115348e-01
3                                     -2.1271770225165909e-01
4                                     -1.2630244503606569e-01
5                                     -1.3455975334649217e-01
6                                      1.4306641089122296e-01
7                                      1.4508349971020262e-01
8                                      1.3783599077338904e-01
9                                      1.3928397361699218e-01
10                                     1.4294466525191096e-01
11                                    -1.5980064239371394e-01
12                                    -4.1168614846265239e-01
13                                     2.7755818108744723e-01
14                                     2.7612665303979778e-01
15                                     1.6302834022246215e-01
16                                     1.2578581512454734e-01
17                                     6.5987887261935541e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8757765651215390e+00
1                                      3.9381358716891643e+00
2                                      3.5814208255978652e+00
3                                      3.9073076690373068e+00
4                                      3.8774606788450852e+00
5                                      3.8819074551068962e+00
6                                      9.6513766687938851e-01
7                                      9.6396763986607670e-01
8                                      9.7026864954317071e-01
9                                      9.7244397239544123e-01
10                                     9.6509688023619278e-01
11                                     3.7404824581684153e+00
12                                     3.3534898939081721e+00
13                                     9.2895566884113978e-01
14                                     9.2823593655685610e-01
15                                     9.6924727544816047e-01
16                                     9.6492511110502499e-01
17                                     6.8658142147494061e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8757765651213747e+00
1                                      3.9381358716891199e+00
2                                      3.5814208255978182e+00
3                                      3.9073076690372481e+00
4                                      3.8774606788449519e+00
5                                      3.8819074551066741e+00
6                                      9.6513766687937719e-01
7                                      9.6396763986608403e-01
8                                      9.7026864954314740e-01
9                                      9.7244397239544522e-01
10                                     9.6509688023617390e-01
11                                     3.7404824581684748e+00
12                                     3.3534898939081526e+00
13                                     9.2895566884114489e-01
14                                     9.2823593655686532e-01
15                                     9.6924727544817602e-01
16                                     9.6492511110504930e-01
17                                     6.8658142147482693e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 556
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671314884844826e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 556
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671314884844826e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852924932180088e+01
   &eCorr [&Type "Double"]      -3.8512103367171147e+00
   &eXC [&Type "Double"]      -9.2704135268897204e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 556
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034690700000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3906994100700001e+02
$End
$SCF_Timings
   &GeometryIndex 556
   &TOTAL [&Type "Double"]       1.5724753000000000e+01
   &PREP [&Type "Double"]       2.6884220000000001e+00
   &FOCK [&Type "Double"]       1.3920844999999998e+01
   &DENS [&Type "Double"]       1.2047199999999947e-01
   &ETOT [&Type "Double"]       7.4147999999997438e-02
   &POP [&Type "Double"]       2.4953089999999989e+00
   &TRAFO [&Type "Double"]       5.0872000000001805e-02
   &DIIS [&Type "Double"]       6.0899000000000036e-02
   &SOSCF [&Type "Double"]       3.3659100000000119e-01
   &XC [&Type "Double"]       5.5763169999999977e+00
   &FOCKSTART [&Type "Double"]       3.7487999999997523e-02
   &SOLV [&Type "Double"]       7.5299500000000208e-01
   &SOLV_INIT [&Type "Double"]       1.2966599999999984e-01
   &INT_BF [&Type "Double"]       9.3081000000007741e-02
   &INT_DENS [&Type "Double"]       9.1153999999993296e-02
   &INT_DENSIO [&Type "Double"]       3.2598734329999997e+03
   &INT_FUNC [&Type "Double"]       8.0920000000217485e-03
   &INT_POT [&Type "Double"]       8.2246000000000485e-02
   &INT_POTIO [&Type "Double"]       3.4809999999874108e-03
   &INT_SUM [&Type "Double"]       1.8179999999992091e-03
   &SPLITRIJ [&Type "Double"]       8.7905299999999720e-01
   &COSX [&Type "Double"]       5.2718210000000019e+00
$End
$VdW_Correction
   &GeometryIndex 556
   &vdW [&Type "Double"]      -3.3650198146194764e-02
$End
$Single_Point_Data
   &GeometryIndex 556
   &FinalEnergy [&Type "Double"]      -1.9671651386826288e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 556
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7113161940086807e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7554100713153861e+01
1                                      1.5049982492072793e+01
2                                     -6.5006379136427872e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4347224961925892e+01
1                                     -1.3196000843795705e+01
2                                      8.7934060211692211e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2068757512279689e+00
1                                      1.8539816482770881e+00
2                                      2.2927681075264339e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 557
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.729022739399    4.069017788414    3.720430456987
              C     -3.458958679439    5.122064665622    2.913556088503
              C     -1.170167630281    3.916327849342    3.420377136086
              C     -1.187820135748    1.634234932931    4.746021318860
              C     -3.450735417341    0.584636624543    5.560130613849
              C     -5.727819417996    1.801634163541    5.047931793854
              H     -7.494407484382    5.016427399960    3.306998072443
              H     -7.492816040520    0.976454495703    5.671267415695
              H     -3.463296035683    6.887866756333    1.876451543327
              H      0.579363716816    0.667207734420    5.119385482438
              H     -3.443397862577   -1.190384050712    6.577231503431
              C      1.262962741445    5.107256657933    2.611358348037
              N      2.698282225450    6.273745873882    4.727052850261
              H      3.020264559039    4.946712160876    6.082329877060
              H      1.583693720867    7.603559779625    5.565316332417
              H      0.985448647977    6.519817636671    1.149689268891
              H      2.798566621905    3.354272479539    1.596906376490
              Cu     5.921753171427    7.827969649390    3.842554159691
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 557
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2817980736200418e-01
1                                     -2.0677922263706883e-01
2                                      1.6862917780079290e-01
3                                     -2.1301202386794049e-01
4                                     -1.2639452131833906e-01
5                                     -1.3474953464904704e-01
6                                      1.4297897162701612e-01
7                                      1.4500939119945722e-01
8                                      1.3774934430686325e-01
9                                      1.3924847804960350e-01
10                                     1.4288957833456173e-01
11                                    -1.5840300992731304e-01
12                                    -4.1252403307058749e-01
13                                     2.7740578724252041e-01
14                                     2.7592675149033075e-01
15                                     1.6210932279645707e-01
16                                     1.2850047098378736e-01
17                                     6.5959487900054370e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 557
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3411010975959847e-01
1                                     -1.0915563949922014e-01
2                                     -1.7491933257748560e-01
3                                     -1.1142299586207738e-01
4                                     -1.3415061961964803e-01
5                                     -1.3286841942390204e-01
6                                      1.5094097294197717e-01
7                                      1.5074893010940638e-01
8                                      1.5310263901394527e-01
9                                      1.5252063393006288e-01
10                                     1.5090313161570490e-01
11                                    -2.3427934894104663e-01
12                                    -1.6360238294219620e-02
13                                     1.9798750688517985e-01
14                                     1.9990305157144828e-01
15                                     1.4751602636824168e-01
16                                     1.7215145826165190e-01
17                                     5.7149235327921133e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 557
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4043263139751416e+00
1                                      1.3953474960267180e+00
2                                      9.7280108401729948e-01
3                                      1.3563221879740579e+00
4                                      9.7320747258272844e-01
5                                      1.3147515884624761e+00
6                                      9.0631076287337753e-01
7                                      1.4245007985221805e+00
8                                      9.7403598747855902e-01
9                                      1.3779765718181372e+00
10                                     9.7290421930834370e-01
11                                     9.6742932454062358e-01
12                                     8.6786242210449016e-01
13                                     9.7823548153147355e-01
14                                     9.5003745199648493e-01
15                                     9.0861561567822013e-01
16                                     9.0452630694990965e-01
17                                     6.3681041849186171e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1281798073619997e+00
1                                      6.2067792226370671e+00
2                                      5.8313708221992098e+00
3                                      6.2130120238679467e+00
4                                      6.1263945213183391e+00
5                                      6.1347495346490399e+00
6                                      8.5702102837298400e-01
7                                      8.5499060880054278e-01
8                                      8.6225065569313619e-01
9                                      8.6075152195039684e-01
10                                     8.5711042166543849e-01
11                                     6.1584030099273157e+00
12                                     7.4125240330705875e+00
13                                     7.2259421275748004e-01
14                                     7.2407324850966903e-01
15                                     8.3789067720354282e-01
16                                     8.7149952901621230e-01
17                                     2.8340405120999435e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2817980736199974e-01
1                                     -2.0677922263706705e-01
2                                      1.6862917780079023e-01
3                                     -2.1301202386794671e-01
4                                     -1.2639452131833906e-01
5                                     -1.3474953464903994e-01
6                                      1.4297897162701600e-01
7                                      1.4500939119945722e-01
8                                      1.3774934430686381e-01
9                                      1.3924847804960316e-01
10                                     1.4288957833456151e-01
11                                    -1.5840300992731571e-01
12                                    -4.1252403307058749e-01
13                                     2.7740578724251996e-01
14                                     2.7592675149033097e-01
15                                     1.6210932279645718e-01
16                                     1.2850047098378770e-01
17                                     6.5959487900056502e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8757090999077821e+00
1                                      3.9377075026680037e+00
2                                      3.5810548893680085e+00
3                                      3.9070530802832684e+00
4                                      3.8772708371201539e+00
5                                      3.8818970392166960e+00
6                                      9.6515001755093943e-01
7                                      9.6398460025267296e-01
8                                      9.7023463221638018e-01
9                                      9.7223787383501459e-01
10                                     9.6510331084463641e-01
11                                     3.7409579660191836e+00
12                                     3.3532292412735512e+00
13                                     9.2903605407971956e-01
14                                     9.2834296926184423e-01
15                                     9.6948053451893879e-01
16                                     9.6440529334802727e-01
17                                     6.8691377374934603e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8757090999080015e+00
1                                      3.9377075026683510e+00
2                                      3.5810548893679393e+00
3                                      3.9070530802832133e+00
4                                      3.8772708371202196e+00
5                                      3.8818970392167111e+00
6                                      9.6515001755101504e-01
7                                      9.6398460025265575e-01
8                                      9.7023463221647199e-01
9                                      9.7223787383498295e-01
10                                     9.6510331084466783e-01
11                                     3.7409579660191712e+00
12                                     3.3532292412735529e+00
13                                     9.2903605407971346e-01
14                                     9.2834296926184834e-01
15                                     9.6948053451894523e-01
16                                     9.6440529334802771e-01
17                                     6.8691377374929630e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 557
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671345458862015e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 557
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671345458862015e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856581359514024e+01
   &eCorr [&Type "Double"]      -3.8514810404643889e+00
   &eXC [&Type "Double"]      -9.2708062399978417e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 557
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0036404400000000e-01
   &NPoints [&Type "Integer"] 1711
   &SurfaceArea [&Type "Double"]       6.3866575323899997e+02
$End
$SCF_Timings
   &GeometryIndex 557
   &TOTAL [&Type "Double"]       1.9082891000000000e+01
   &PREP [&Type "Double"]       3.6648719999999999e+00
   &FOCK [&Type "Double"]       1.5746580999999999e+01
   &DENS [&Type "Double"]       2.2076200000000412e-01
   &ETOT [&Type "Double"]       1.2766700000000153e-01
   &POP [&Type "Double"]       2.4660480000000007e+00
   &TRAFO [&Type "Double"]       1.0253000000000014e+00
   &DIIS [&Type "Double"]       1.1815199999999990e+00
   &SOSCF [&Type "Double"]       5.3989500000000401e-01
   &XC [&Type "Double"]       3.6609650000000045e+00
   &FOCKSTART [&Type "Double"]       4.5995999999997483e-02
   &SOLV [&Type "Double"]       1.2812079999999995e+00
   &SOLV_INIT [&Type "Double"]       1.4170900000000008e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.7634200000000977e-01
   &INT_DENS [&Type "Double"]       1.6582699999997796e-01
   &INT_DENSIO [&Type "Double"]       6.1697053819999992e+03
   &INT_FUNC [&Type "Double"]       1.4923000000006681e-02
   &INT_POT [&Type "Double"]       1.5050799999999054e-01
   &INT_POTIO [&Type "Double"]       7.9430000000195733e-03
   &INT_SUM [&Type "Double"]       6.0639999999931860e-03
   &SPLITRIJ [&Type "Double"]       1.3192789999999990e+00
   &COSX [&Type "Double"]       9.8093029999999999e+00
$End
$VdW_Correction
   &GeometryIndex 557
   &vdW [&Type "Double"]      -3.3577874764602972e-02
$End
$Single_Point_Data
   &GeometryIndex 557
   &FinalEnergy [&Type "Double"]      -1.9671681237609662e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 557
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1107280070999724e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.5981131789015337e-06
1                                     -2.8507814075662421e-05
2                                      1.6169885733359772e-05
3                                      2.5602905349154318e-05
4                                      7.2966096720149053e-06
5                                     -1.0376856126595942e-04
6                                      2.3661988041342815e-04
7                                     -1.2185814993553195e-04
8                                     -6.8355702616210200e-05
9                                     -4.1360493136521253e-05
10                                    -1.5478908287326078e-05
11                                     7.5265394524329809e-05
12                                     5.0059588257759375e-05
13                                     9.5055407257953954e-06
14                                    -6.7443031192456209e-07
15                                    -2.1452094125477199e-05
16                                     2.0036120950935542e-05
17                                    -2.2127124719815625e-05
18                                     8.7653849882577328e-06
19                                    -1.0389936225182474e-06
20                                    -1.4065323269381656e-05
21                                     7.5543084832215002e-07
22                                    -7.9784268320282965e-06
23                                    -1.3983846214697074e-05
24                                    -2.0534767424613878e-09
25                                    -1.5215952533585275e-06
26                                    -3.5043405198698281e-06
27                                    -1.1527898876182227e-05
28                                    -4.0111334787417308e-06
29                                    -2.6787435777991776e-06
30                                     1.0042629849933243e-06
31                                    -2.6299631369902784e-07
32                                    -3.6276014379935085e-06
33                                    -4.7650541751136061e-02
34                                     5.4390891762461341e-02
35                                     3.1637605762898549e-02
36                                    -3.0047429481628923e-05
37                                    -3.2163638266233154e-04
38                                    -1.9208194569918002e-04
39                                     4.1992560091525920e-05
40                                     2.8313187249403982e-05
41                                     2.1184942945953923e-05
42                                    -7.0837525090025632e-05
43                                     1.4560733409367521e-05
44                                    -1.7404282697399315e-05
45                                     1.3795096273517098e-04
46                                    -1.3768985963794902e-04
47                                    -6.6819790883394770e-05
48                                     4.7233967270270835e-02
49                                    -5.3857010508795142e-02
50                                    -3.1230735815770676e-02
51                                     9.0649038256168462e-05
52                                     2.6390818066727149e-05
53                                    -1.0398570390419607e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 558
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.727814859381    4.070927866321    3.723120480984
              C     -3.457345576867    5.122842397417    2.915917184405
              C     -1.169236294332    3.914658238653    3.420038140607
              C     -1.188018848319    1.631352226858    4.743473595107
              C     -3.451350253797    0.582836590256    5.558008219838
              C     -5.727689384092    1.802273448464    5.048499763329
              H     -7.492688028279    5.020192030256    3.311703856521
              H     -7.492984142883    0.978065510908    5.672283278255
              H     -3.460842146707    6.889574941402    1.880396955389
              H      0.578640640099    0.662593133175    5.114964631212
              H     -3.444862290623   -1.193119433897    6.573488731708
              C      1.265119199186    5.103640920562    2.610331572776
              N      2.695936118078    6.276886645004    4.726222575472
              H      3.016974371763    4.953066967241    6.084859231545
              H      1.578763647329    7.607280992568    5.559915796733
              H      0.987636733319    6.513999820025    1.146287400221
              H      2.802687269047    3.348948558072    1.601825373733
              Cu     5.918967808018    7.832801744728    3.843651850486
$End
$SCF_Energy
   &GeometryIndex 558
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671345163553335e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 558
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671345163553335e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856468798749177e+01
   &eCorr [&Type "Double"]      -3.8514667742883617e+00
   &eXC [&Type "Double"]      -9.2707935573037531e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 558
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035200100000000e-01
   &NPoints [&Type "Integer"] 1710
   &SurfaceArea [&Type "Double"]       6.3874517002100004e+02
$End
$SCF_Timings
   &GeometryIndex 558
   &TOTAL [&Type "Double"]       1.1742525000000001e+01
   &PREP [&Type "Double"]       3.1065410000000000e+00
   &FOCK [&Type "Double"]       6.7509070000000015e+00
   &DENS [&Type "Double"]       9.1578000000000159e-02
   &ETOT [&Type "Double"]       5.3421000000000163e-02
   &TRAFO [&Type "Double"]       2.0710709999999999e+00
   &DIIS [&Type "Double"]       6.7292999999999381e-02
   &SOSCF [&Type "Double"]       2.0904400000000045e-01
   &XC [&Type "Double"]       1.9682360000000010e+00
   &FOCKSTART [&Type "Double"]       2.7808000000002497e-02
   &SOLV [&Type "Double"]       5.4839999999999911e-01
   &SOLV_INIT [&Type "Double"]       1.1715600000000004e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.7270999999982770e-02
   &INT_DENS [&Type "Double"]       7.1226000000009115e-02
   &INT_DENSIO [&Type "Double"]       1.5951083729999998e+03
   &INT_FUNC [&Type "Double"]       7.2489999999971744e-03
   &INT_POT [&Type "Double"]       7.8552000000008171e-02
   &INT_POTIO [&Type "Double"]       2.5709999999996569e-03
   &INT_SUM [&Type "Double"]       1.8980000000006214e-03
   &SPLITRIJ [&Type "Double"]       6.1513100000000032e-01
   &COSX [&Type "Double"]       4.8684330000000013e+00
$End
$VdW_Correction
   &GeometryIndex 558
   &vdW [&Type "Double"]      -3.3577424084724090e-02
$End
$Single_Point_Data
   &GeometryIndex 558
   &FinalEnergy [&Type "Double"]      -1.9671680937794183e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 558
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1086429810104867e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.5404564482451183e-05
1                                     -4.2172287150658668e-05
2                                     -4.6212938636559791e-06
3                                      8.8744270679908584e-06
4                                     -1.4248911328183100e-05
5                                     -7.7509714361475809e-05
6                                      1.1822763980285094e-04
7                                     -2.1739184467675838e-05
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              H      1.000083004480    6.485598043594    1.128200708894
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$DFT_Energy
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0024457700000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3991208045300004e+02
$End
$SCF_Timings
   &GeometryIndex 564
   &TOTAL [&Type "Double"]       1.6823369000000000e+01
   &PREP [&Type "Double"]       2.7719860000000001e+00
   &FOCK [&Type "Double"]       1.4637360000000001e+01
   &DENS [&Type "Double"]       1.9485200000000091e-01
   &ETOT [&Type "Double"]       1.0969300000000004e-01
   &TRAFO [&Type "Double"]       1.0549400000000286e-01
   &DIIS [&Type "Double"]       3.4461599999999848e-01
   &SOSCF [&Type "Double"]       3.3203799999999895e-01
   &XC [&Type "Double"]       5.4755340000000059e+00
   &FOCKSTART [&Type "Double"]       4.2693000000001646e-02
   &SOLV [&Type "Double"]       1.0966820000000039e+00
   &SOLV_INIT [&Type "Double"]       1.2686500000000001e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       2.9999999986429771e-06
   &INT_BF [&Type "Double"]       1.3327399999997080e-01
   &INT_DENS [&Type "Double"]       1.2748099999999063e-01
   &INT_DENSIO [&Type "Double"]       4.7957374620000001e+03
   &INT_FUNC [&Type "Double"]       1.1253000000017721e-02
   &INT_POT [&Type "Double"]       1.3594700000003446e-01
   &INT_POTIO [&Type "Double"]       5.0169999999738479e-03
   &INT_SUM [&Type "Double"]       3.4639999999965809e-03
   &SPLITRIJ [&Type "Double"]       1.1099560000000022e+00
   &COSX [&Type "Double"]       7.3237230000000011e+00
$End
$VdW_Correction
   &GeometryIndex 564
   &vdW [&Type "Double"]      -3.3589287863326198e-02
$End
$Single_Point_Data
   &GeometryIndex 564
   &FinalEnergy [&Type "Double"]      -1.9671681317309271e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 564
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1142323446500417e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.8874993405847457e-06
1                                     -1.1091329414499834e-05
2                                      1.3648619863052362e-05
3                                      2.8932058035619726e-05
4                                      8.0289831996849213e-05
5                                      4.5142530853582036e-06
6                                      1.5210939061029247e-04
7                                     -1.4277408835942316e-04
8                                     -5.0934168407038027e-05
9                                     -4.6803914042938119e-06
10                                    -2.5985769837614679e-05
11                                     2.9848999738450895e-05
12                                     2.1572082306503792e-05
13                                     1.3631229247121834e-05
14                                     9.2515748492905613e-06
15                                     3.1062633623221377e-06
16                                     4.1062383610635574e-06
17                                    -8.7037338746387535e-06
18                                    -1.3891894670796899e-06
19                                    -5.4797319501532040e-06
20                                    -8.3617416591515092e-06
21                                    -4.0876733249350906e-06
22                                    -2.4942559104873204e-06
23                                    -7.1194101157788454e-06
24                                    -8.7958245098711848e-06
25                                    -8.6785333663015108e-06
26                                    -1.3443518241608318e-05
27                                     6.1004420451372287e-06
28                                     2.2451162776158484e-05
29                                    -2.2084340199801991e-05
30                                     6.7465459986342370e-07
31                                     2.2010117649501944e-07
32                                    -2.9408063860073615e-06
33                                    -4.9252126904065073e-02
34                                     5.5490274000267237e-02
35                                     2.7164446031310865e-02
36                                     2.1674392202051141e-04
37                                    -3.5040527424281620e-05
38                                    -4.7613447257451743e-05
39                                    -7.9413408322321992e-05
40                                    -6.3393906879827684e-05
41                                    -2.1481169992977384e-05
42                                    -2.4429265491378251e-05
43                                    -7.8308350198757386e-06
44                                    -1.0770980782982506e-05
45                                     9.7962083841414980e-05
46                                    -9.2832321680297940e-05
47                                    -4.3742638342821407e-05
48                                     4.8939742549292578e-02
49                                    -5.5206977431381914e-02
50                                    -2.7004274427440418e-02
51                                    -8.7133736152137926e-05
52                                    -8.3943436845613888e-06
53                                     1.9760872257230895e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 565
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.701827086833    4.107262421898    3.780082887301
              C     -3.425548369417    5.135680847205    2.961001882144
              C     -1.151366613889    3.878588542122    3.410174819320
              C     -1.191042614382    1.570886639136    4.688656553619
              C     -3.461498882062    0.544190930914    5.513373004637
              C     -5.722436846142    1.812378463335    5.060661728008
              H     -7.455975732410    5.093303968367    3.411531862562
              H     -7.493220091891    1.006230617693    5.692497136530
              H     -3.413285297800    6.921388002263    1.958313206136
              H      0.565011731128    0.568506626417    5.017008507972
              H     -3.471824677606   -1.251729235831    6.493084179399
              C      1.292226488966    5.053327404222    2.606511625669
              N      2.645735105134    6.343368430281    4.707370591762
              H      2.930205420210    5.086257067858    6.135979761172
              H      1.489691122894    7.699825877457    5.440973586493
              H      1.044995922464    6.390519691794    1.069952734510
              H      2.874654824821    3.266367983431    1.733103244510
              Cu     5.877399558376    7.892468319451    3.854711326578
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 565
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2803810763313095e-01
1                                     -2.0757101050178850e-01
2                                      1.6834614739417653e-01
3                                     -2.1106534736953364e-01
4                                     -1.2601873223066473e-01
5                                     -1.3427953666670955e-01
6                                      1.4303726083584667e-01
7                                      1.4509382502611312e-01
8                                      1.3765078919047924e-01
9                                      1.3855130767468404e-01
10                                     1.4294042146841579e-01
11                                    -1.6172457293005049e-01
12                                    -4.1213933197662644e-01
13                                     2.7757774446126426e-01
14                                     2.7600574142459533e-01
15                                     1.6269062884253538e-01
16                                     1.2949173296698890e-01
17                                     6.5945104002297583e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 565
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3417687116926125e-01
1                                     -1.0927006647605086e-01
2                                     -1.7490532088463695e-01
3                                     -1.1128115889166157e-01
4                                     -1.3408365653935306e-01
5                                     -1.3278483720617995e-01
6                                      1.5093475595837735e-01
7                                      1.5077251918522494e-01
8                                      1.5316837823279694e-01
9                                      1.5252809482180330e-01
10                                     1.5091908178946589e-01
11                                    -2.3411992313541674e-01
12                                    -1.6840964419463589e-02
13                                     1.9837581540454796e-01
14                                     1.9967365201305032e-01
15                                     1.4743608976667777e-01
16                                     1.7249520234014593e-01
17                                     5.7115920920950813e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 565
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4044045006728223e+00
1                                      1.3928892683382932e+00
2                                      9.7272495540171244e-01
3                                      1.3511143593552004e+00
4                                      9.7467568482481903e-01
5                                      1.3206343715884599e+00
6                                      9.0502395611894726e-01
7                                      1.4196528704818194e+00
8                                      9.7497351278148814e-01
9                                      1.3796241877729472e+00
10                                     9.7304849860503062e-01
11                                     9.6746684851515430e-01
12                                     8.6817464316495319e-01
13                                     9.7753948304423854e-01
14                                     9.5204608920905209e-01
15                                     9.0874049860937911e-01
16                                     9.0483487134933038e-01
17                                     6.3693434935893511e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1280381076331292e+00
1                                      6.2075710105017876e+00
2                                      5.8316538526058217e+00
3                                      6.2110653473695319e+00
4                                      6.1260187322306630e+00
5                                      6.1342795366667113e+00
6                                      8.5696273916415344e-01
7                                      8.5490617497388666e-01
8                                      8.6234921080952087e-01
9                                      8.6144869232531662e-01
10                                     8.5705957853158421e-01
11                                     6.1617245729300505e+00
12                                     7.4121393319766273e+00
13                                     7.2242225553873629e-01
14                                     7.2399425857540478e-01
15                                     8.3730937115746462e-01
16                                     8.7050826703301065e-01
17                                     2.8340548959977021e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2803810763312917e-01
1                                     -2.0757101050178761e-01
2                                      1.6834614739417830e-01
3                                     -2.1106534736953186e-01
4                                     -1.2601873223066296e-01
5                                     -1.3427953666671133e-01
6                                      1.4303726083584656e-01
7                                      1.4509382502611334e-01
8                                      1.3765078919047913e-01
9                                      1.3855130767468338e-01
10                                     1.4294042146841579e-01
11                                    -1.6172457293005049e-01
12                                    -4.1213933197662733e-01
13                                     2.7757774446126371e-01
14                                     2.7600574142459522e-01
15                                     1.6269062884253538e-01
16                                     1.2949173296698935e-01
17                                     6.5945104002297938e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8732909044552812e+00
1                                      3.9341887270974940e+00
2                                      3.5799051469402485e+00
3                                      3.9125481457381692e+00
4                                      3.8741407566057298e+00
5                                      3.8813331019152599e+00
6                                      9.6511033382830291e-01
7                                      9.6395506551569254e-01
8                                      9.7008772599148341e-01
9                                      9.7220778125019847e-01
10                                     9.6508994673241899e-01
11                                     3.7452420777829207e+00
12                                     3.3536484637831254e+00
13                                     9.2882483222283052e-01
14                                     9.2851569034586123e-01
15                                     9.6861534402213112e-01
16                                     9.6507009525909548e-01
17                                     6.8805214759783695e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8732909044555770e+00
1                                      3.9341887270976352e+00
2                                      3.5799051469403400e+00
3                                      3.9125481457379747e+00
4                                      3.8741407566059136e+00
5                                      3.8813331019155033e+00
6                                      9.6511033382829858e-01
7                                      9.6395506551572685e-01
8                                      9.7008772599148929e-01
9                                      9.7220778125015861e-01
10                                     9.6508994673245485e-01
11                                     3.7452420777828506e+00
12                                     3.3536484637831965e+00
13                                     9.2882483222283718e-01
14                                     9.2851569034587145e-01
15                                     9.6861534402214189e-01
16                                     9.6507009525908050e-01
17                                     6.8805214759790090e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 565
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671345518134303e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 565
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671345518134303e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8855941073114664e+01
   &eCorr [&Type "Double"]      -3.8514398738282054e+00
   &eXC [&Type "Double"]      -9.2707380946942862e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 565
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0024602700000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3994793335199995e+02
$End
$SCF_Timings
   &GeometryIndex 565
   &TOTAL [&Type "Double"]       1.1241052000000000e+01
   &PREP [&Type "Double"]       3.1485250000000002e+00
   &FOCK [&Type "Double"]       9.0108210000000017e+00
   &DENS [&Type "Double"]       1.4127700000000054e-01
   &ETOT [&Type "Double"]       8.3937999999999846e-02
   &POP [&Type "Double"]       2.5474150000000009e+00
   &TRAFO [&Type "Double"]       5.1743000000000094e-02
   &DIIS [&Type "Double"]       7.1180000000000021e-02
   &SOSCF [&Type "Double"]       3.3877500000000360e-01
   &XC [&Type "Double"]       2.6229449999999996e+00
   &FOCKSTART [&Type "Double"]       3.4459000000000017e-02
   &SOLV [&Type "Double"]       7.8555800000000087e-01
   &SOLV_INIT [&Type "Double"]       1.2062900000000010e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.8857999999999890e-02
   &INT_DENS [&Type "Double"]       9.4421999999996231e-02
   &INT_DENSIO [&Type "Double"]       2.6018167720000001e+03
   &INT_FUNC [&Type "Double"]       8.7809999999945987e-03
   &INT_POT [&Type "Double"]       7.6157000000000252e-02
   &INT_POTIO [&Type "Double"]       3.3960000000048396e-03
   &INT_SUM [&Type "Double"]       8.3400000000377617e-04
   &SPLITRIJ [&Type "Double"]       8.7934599999999952e-01
   &COSX [&Type "Double"]       5.6652249999999995e+00
$End
$VdW_Correction
   &GeometryIndex 565
   &vdW [&Type "Double"]      -3.3587222755938104e-02
$End
$Single_Point_Data
   &GeometryIndex 565
   &FinalEnergy [&Type "Double"]      -1.9671681390361862e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 565
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7049250180814237e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7395999831093558e+01
1                                      1.5281021049129755e+01
2                                     -6.3518012420671344e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4217498061999287e+01
1                                     -1.3390164172206351e+01
2                                      8.5485298202417681e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1785017690942716e+00
1                                      1.8908568769234044e+00
2                                      2.1967285781746337e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 566
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.700464416854    4.106685638985    3.779026260065
              C     -3.423897933126    5.134314212382    2.959753256894
              C     -1.150032203498    3.876850979506    3.409488137680
              C     -1.190317723702    1.569579953337    4.688728703272
              C     -3.461061729165    0.543674627285    5.513636960732
              C     -5.721680905645    1.812228896907    5.060360936867
              H     -7.454364126945    5.093006005621    3.410036377296
              H     -7.492689061849    1.006693734326    5.692347722571
              H     -3.411162346271    6.919687742837    1.956476201496
              H      0.565486558351    0.566907422228    5.017525029672
              H     -3.471860884210   -1.251919938234    6.493940009924
              C      1.293881068399    5.050766883793    2.605595497588
              N      2.647548198342    6.341192098314    4.706116426407
              H      2.931639095874    5.084487152659    6.135158775288
              H      1.491766377007    7.698155479131    5.439197056970
              H      1.047055185806    6.387508637147    1.068579415288
              H      2.852427362155    3.289730100716    1.745866669025
              Cu     5.879621446893    7.889272971071    3.853155201286
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 566
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2800499343142402e-01
1                                     -2.0741105681262084e-01
2                                      1.6735415626346395e-01
3                                     -2.1131470437815647e-01
4                                     -1.2609277605796976e-01
5                                     -1.3443569988713122e-01
6                                      1.4295713956557554e-01
7                                      1.4503619819830627e-01
8                                      1.3755657570848590e-01
9                                      1.3853663194222765e-01
10                                     1.4289944110748465e-01
11                                    -1.6030774445693829e-01
12                                    -4.1292262584423511e-01
13                                     2.7742562052196584e-01
14                                     2.7582557432688226e-01
15                                     1.6178478555600195e-01
16                                     1.3194975529881248e-01
17                                     6.5916372237912668e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 566
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3425100731243678e-01
1                                     -1.0937581945221009e-01
2                                     -1.7434231613916840e-01
3                                     -1.1133135335840283e-01
4                                     -1.3416902137021847e-01
5                                     -1.3292144016479579e-01
6                                      1.5089467652375588e-01
7                                      1.5074526526880427e-01
8                                      1.5311669232979952e-01
9                                      1.5253843268383438e-01
10                                     1.5089372361828757e-01
11                                    -2.3496647415509031e-01
12                                    -1.6678052841538893e-02
13                                     1.9832284073809281e-01
14                                     1.9958376444763892e-01
15                                     1.4752082459251747e-01
16                                     1.7310891614208845e-01
17                                     5.7131034844887552e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 566
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4044862567280523e+00
1                                      1.3928424774372976e+00
2                                      9.7278358742946025e-01
3                                      1.3510630191583699e+00
4                                      9.7473641788674159e-01
5                                      1.3208347843870096e+00
6                                      9.0472728365844013e-01
7                                      1.4193191818817594e+00
8                                      9.7509704395539742e-01
9                                      1.3798215741135893e+00
10                                     9.7305291975537300e-01
11                                     9.6749019057330410e-01
12                                     8.6718977912230022e-01
13                                     9.7774359856979687e-01
14                                     9.5416376796092361e-01
15                                     9.0884962115696477e-01
16                                     9.0525398435536164e-01
17                                     6.3744579531482859e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1280049934314311e+00
1                                      6.2074110568126208e+00
2                                      5.8326458437365361e+00
3                                      6.2113147043781574e+00
4                                      6.1260927760579715e+00
5                                      6.1344356998871330e+00
6                                      8.5704286043442446e-01
7                                      8.5496380180169418e-01
8                                      8.6244342429151410e-01
9                                      8.6146336805777191e-01
10                                     8.5710055889251580e-01
11                                     6.1603077444569418e+00
12                                     7.4129226258442378e+00
13                                     7.2257437947803405e-01
14                                     7.2417442567311818e-01
15                                     8.3821521444399849e-01
16                                     8.6805024470118719e-01
17                                     2.8340836277620856e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
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10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2800499343143112e-01
1                                     -2.0741105681262084e-01
2                                      1.6735415626346395e-01
3                                     -2.1131470437815736e-01
4                                     -1.2609277605797153e-01
5                                     -1.3443569988713300e-01
6                                      1.4295713956557554e-01
7                                      1.4503619819830582e-01
8                                      1.3755657570848590e-01
9                                      1.3853663194222809e-01
10                                     1.4289944110748420e-01
11                                    -1.6030774445694185e-01
12                                    -4.1292262584423778e-01
13                                     2.7742562052196595e-01
14                                     2.7582557432688182e-01
15                                     1.6178478555600151e-01
16                                     1.3194975529881281e-01
17                                     6.5916372237914445e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8732399578090888e+00
1                                      3.9335944456934389e+00
2                                      3.5795398385942949e+00
3                                      3.9121369045672392e+00
4                                      3.8739476501162802e+00
5                                      3.8814651335737036e+00
6                                      9.6512072928353454e-01
7                                      9.6396612009288407e-01
8                                      9.7006125122317610e-01
9                                      9.7196992126567072e-01
10                                     9.6509402695096869e-01
11                                     3.7456243302998473e+00
12                                     3.3533383408565065e+00
13                                     9.2890731029508833e-01
14                                     9.2861005982726019e-01
15                                     9.6884139440643646e-01
16                                     9.6466075779581850e-01
17                                     6.8840271489806781e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8732399578091057e+00
1                                      3.9335944456933944e+00
2                                      3.5795398385942416e+00
3                                      3.9121369045673280e+00
4                                      3.8739476501163841e+00
5                                      3.8814651335737205e+00
6                                      9.6512072928355652e-01
7                                      9.6396612009284233e-01
8                                      9.7006125122319009e-01
9                                      9.7196992126570114e-01
10                                     9.6509402695097035e-01
11                                     3.7456243302998518e+00
12                                     3.3533383408565207e+00
13                                     9.2890731029508355e-01
14                                     9.2861005982725442e-01
15                                     9.6884139440644645e-01
16                                     9.6466075779581906e-01
17                                     6.8840271489816018e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 566
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671375302018157e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 566
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671375302018157e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859712677463932e+01
   &eCorr [&Type "Double"]      -3.8517121503270735e+00
   &eXC [&Type "Double"]      -9.2711424827791006e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 566
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026154800000001e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3961457081699996e+02
$End
$SCF_Timings
   &GeometryIndex 566
   &TOTAL [&Type "Double"]       1.4876808000000000e+01
   &PREP [&Type "Double"]       2.9398770000000001e+00
   &FOCK [&Type "Double"]       1.2739205999999998e+01
   &DENS [&Type "Double"]       1.7656800000000317e-01
   &ETOT [&Type "Double"]       1.1879699999999982e-01
   &POP [&Type "Double"]       1.9627020000000002e+00
   &TRAFO [&Type "Double"]       9.9190999999996698e-02
   &DIIS [&Type "Double"]       2.4725099999999944e-01
   &SOSCF [&Type "Double"]       4.5284299999999789e-01
   &XC [&Type "Double"]       3.2444500000000041e+00
   &FOCKSTART [&Type "Double"]       5.3340999999999639e-02
   &SOLV [&Type "Double"]       1.1262309999999971e+00
   &SOLV_INIT [&Type "Double"]       1.1485999999999974e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.2018500000000421e-01
   &INT_DENS [&Type "Double"]       1.2082499999998619e-01
   &INT_DENSIO [&Type "Double"]       4.9203235869999999e+03
   &INT_FUNC [&Type "Double"]       1.1066000000016452e-02
   &INT_POT [&Type "Double"]       9.7352999999992917e-02
   &INT_POTIO [&Type "Double"]       1.3427999999998885e-02
   &INT_SUM [&Type "Double"]       4.8630000000029483e-03
   &SPLITRIJ [&Type "Double"]       1.2673370000000008e+00
   &COSX [&Type "Double"]       7.3732049999999987e+00
$End
$VdW_Correction
   &GeometryIndex 566
   &vdW [&Type "Double"]      -3.3541597658539625e-02
$End
$Single_Point_Data
   &GeometryIndex 566
   &FinalEnergy [&Type "Double"]      -1.9671710717994742e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 566
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0962859887018309e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      7.7096198831433003e-06
1                                     -2.6462068777482819e-05
2                                      4.0411776743147635e-05
3                                      5.0087081728053019e-05
4                                      1.2529402411409524e-04
5                                     -9.6665413363441224e-05
6                                      4.9093661152114815e-04
7                                     -3.8182195191192734e-04
8                                     -1.0554185875333016e-04
9                                     -6.5153186475897906e-05
10                                    -6.6614105498958361e-05
11                                     1.0940019806778424e-04
12                                     4.9582897174189813e-05
13                                     2.7834606947239177e-05
14                                     8.2246833774296578e-06
15                                    -8.4563538077585374e-06
16                                     1.9051026285889309e-05
17                                    -1.5788129884976112e-05
18                                     8.8461737700367879e-06
19                                    -1.3988015949093760e-07
20                                    -8.4625671399749650e-06
21                                    -2.8747787910132728e-06
22                                    -3.3842326362520659e-06
23                                    -1.2707269756303231e-05
24                                    -1.4245851589377489e-05
25                                    -5.8201049755537168e-06
26                                    -1.5172884972665661e-05
27                                    -7.4044252936166747e-06
28                                     2.8466848885657617e-05
29                                    -5.0294341839881492e-05
30                                     1.8502222129538999e-06
31                                    -1.8203591611580961e-06
32                                    -7.0003240933861417e-06
33                                    -4.8749293422134070e-02
34                                     5.4959108279744637e-02
35                                     2.7008770753204802e-02
36                                     3.4406458746352438e-04
37                                    -4.2421448327254401e-04
38                                    -3.0396772233931297e-04
39                                    -6.9669515590891826e-05
40                                    -4.9419674605418086e-05
41                                    -6.6136164851433562e-06
42                                    -1.1980197311451161e-04
43                                     3.0283137387284581e-05
44                                    -3.5922268490032696e-05
45                                     3.0508352436797975e-04
46                                    -3.0297738133696066e-04
47                                    -1.4118775151267834e-04
48                                     4.7826101781528511e-02
49                                    -5.3926731598182599e-02
50                                    -2.6371422694808272e-02
51                                    -4.7363501532266916e-05
52                                    -6.3220492344450915e-07
53                                     3.9390683352959763e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 567
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.699646893988    4.108002301889    3.780869921229
              C     -3.422452156453    5.134990596403    2.962514368708
              C     -1.149239076800    3.875846756510    3.410723695059
              C     -1.190950793212    1.567390608479    4.687709835525
              C     -3.462320073054    0.541928161791    5.511675447986
              C     -5.722186385419    1.812285664676    5.059952718335
              H     -7.452972563303    5.095843659000    3.413143011762
              H     -7.493588623669    1.007281103785    5.691507301353
              H     -3.408669596333    6.921340410208    1.961004516608
              H      0.564237046492    0.563244599811    5.015793968244
              H     -3.474089605312   -1.254573902145    6.490314877192
              C      1.296556124214    5.046682888665    2.605053715506
              N      2.646515314813    6.344119072158    4.705085483134
              H      2.931464528521    5.091012056617    6.137063076295
              H      1.488624030587    7.700945538984    5.434604188661
              H      1.047566100837    6.383017761773    1.067563788612
              H      2.855692928957    3.284646119769    1.748450184732
              Cu     5.877353654681    7.894819199640    3.851958539379
$End
$SCF_Energy
   &GeometryIndex 567
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671375355999598e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 567
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671375355999598e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859353666162320e+01
   &eCorr [&Type "Double"]      -3.8516806450855094e+00
   &eXC [&Type "Double"]      -9.2711034311247829e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$Solvation_Details
   &GeometryIndex 567
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025444400000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3970812069999999e+02
$End
$SCF_Timings
   &GeometryIndex 567
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7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2809619357198976e-01
1                                     -2.0768495181929048e-01
2                                      1.6710541329051321e-01
3                                     -2.1080790435021335e-01
4                                     -1.2608630119883557e-01
5                                     -1.3428943505333724e-01
6                                      1.4296078122492761e-01
7                                      1.4503172258308172e-01
8                                      1.3747476369736900e-01
9                                      1.3819976949398627e-01
10                                     1.4287443797893518e-01
11                                    -1.6004011452367184e-01
12                                    -4.1317382605966291e-01
13                                     2.7740801390903280e-01
14                                     2.7599981359169556e-01
15                                     1.6137816550761785e-01
16                                     1.3294562803536847e-01
17                                     6.5880021726407634e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 570
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3427725180328132e-01
1                                     -1.0957731111788238e-01
2                                     -1.7422000982267072e-01
3                                     -1.1140639178838363e-01
4                                     -1.3419386424776913e-01
5                                     -1.3294119015393058e-01
6                                      1.5089486913190731e-01
7                                      1.5073701943741935e-01
8                                      1.5312444779364431e-01
9                                      1.5250938407488324e-01
10                                     1.5087589992175987e-01
11                                    -2.3435423794610433e-01
12                                    -1.6944702202642326e-02
13                                     1.9826044723942537e-01
14                                     1.9942671699018744e-01
15                                     1.4757307337194359e-01
16                                     1.7346740605261990e-01
17                                     5.7104569506848790e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 570
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4046312339612330e+00
1                                      1.3921096453728450e+00
2                                      9.7279938883507877e-01
3                                      1.3499796642427861e+00
4                                      9.7501407780871063e-01
5                                      1.3225599915648731e+00
6                                      9.0410483294512256e-01
7                                      1.4182470718939559e+00
8                                      9.7534623090214911e-01
9                                      1.3803076927639066e+00
10                                     9.7308457075826060e-01
11                                     9.6750769241289314e-01
12                                     8.6732599833994894e-01
13                                     9.7792973351837797e-01
14                                     9.5399732440704710e-01
15                                     9.0878943160619163e-01
16                                     9.0537029954663018e-01
17                                     6.3770209919388332e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1280961935719933e+00
1                                      6.2076849518192887e+00
2                                      5.8328945867094859e+00
3                                      6.2108079043502125e+00
4                                      6.1260863011988356e+00
5                                      6.1342894350533355e+00
6                                      8.5703921877507216e-01
7                                      8.5496827741691794e-01
8                                      8.6252523630263123e-01
9                                      8.6180023050601395e-01
10                                     8.5712556202106471e-01
11                                     6.1600401145236692e+00
12                                     7.4131738260596602e+00
13                                     7.2259198609096753e-01
14                                     7.2400018640830455e-01
15                                     8.3862183449238203e-01
16                                     8.6705437196463109e-01
17                                     2.8341199782735927e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2809619357199331e-01
1                                     -2.0768495181928870e-01
2                                      1.6710541329051409e-01
3                                     -2.1080790435021246e-01
4                                     -1.2608630119883557e-01
5                                     -1.3428943505333546e-01
6                                      1.4296078122492784e-01
7                                      1.4503172258308206e-01
8                                      1.3747476369736877e-01
9                                      1.3819976949398605e-01
10                                     1.4287443797893529e-01
11                                    -1.6004011452366917e-01
12                                    -4.1317382605966024e-01
13                                     2.7740801390903247e-01
14                                     2.7599981359169545e-01
15                                     1.6137816550761797e-01
16                                     1.3294562803536891e-01
17                                     6.5880021726407278e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8728230484516537e+00
1                                      3.9327343631927931e+00
2                                      3.5795719805520818e+00
3                                      3.9136172970334790e+00
4                                      3.8734853359905319e+00
5                                      3.8811324170891659e+00
6                                      9.6512003256958534e-01
7                                      9.6396418665989825e-01
8                                      9.7004313193580161e-01
9                                      9.7198031294888698e-01
10                                     9.6509060824005866e-01
11                                     3.7462175275013792e+00
12                                     3.3534857053117761e+00
13                                     9.2886827458430132e-01
14                                     9.2864073941651526e-01
15                                     9.6884501225888986e-01
16                                     9.6476126998337064e-01
17                                     6.8886832218943539e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8728230484517709e+00
1                                      3.9327343631928784e+00
2                                      3.5795719805522008e+00
3                                      3.9136172970336061e+00
4                                      3.8734853359905461e+00
5                                      3.8811324170893622e+00
6                                      9.6512003256961576e-01
7                                      9.6396418665992212e-01
8                                      9.7004313193582170e-01
9                                      9.7198031294894127e-01
10                                     9.6509060824008996e-01
11                                     3.7462175275014475e+00
12                                     3.3534857053117548e+00
13                                     9.2886827458429821e-01
14                                     9.2864073941650482e-01
15                                     9.6884501225889896e-01
16                                     9.6476126998338341e-01
17                                     6.8886832218934302e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 570
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671375131981220e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 570
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671375131981220e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859042322149008e+01
   &eCorr [&Type "Double"]      -3.8516480401581967e+00
   &eXC [&Type "Double"]      -9.2710690362307204e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 570
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0024637000000000e-01
   &NPoints [&Type "Integer"] 1717
   &SurfaceArea [&Type "Double"]       6.4003670403900003e+02
$End
$SCF_Timings
   &GeometryIndex 570
   &TOTAL [&Type "Double"]       1.0308242000000000e+01
   &PREP [&Type "Double"]       3.2734220000000001e+00
   &FOCK [&Type "Double"]       8.3451590000000024e+00
   &DENS [&Type "Double"]       1.1444100000000113e-01
   &ETOT [&Type "Double"]       6.2218999999998914e-02
   &POP [&Type "Double"]       2.5138249999999989e+00
   &TRAFO [&Type "Double"]       5.0462999999998814e-02
   &DIIS [&Type "Double"]       6.6402999999999324e-02
   &SOSCF [&Type "Double"]       2.8029300000000124e-01
   &XC [&Type "Double"]       2.1313920000000000e+00
   &FOCKSTART [&Type "Double"]       3.3005999999999869e-02
   &SOLV [&Type "Double"]       7.2301999999999822e-01
   &SOLV_INIT [&Type "Double"]       1.5414400000000006e-01
   &INT_BF [&Type "Double"]       9.1768000000000072e-02
   &INT_DENS [&Type "Double"]       8.1134999999998847e-02
   &INT_DENSIO [&Type "Double"]       2.1669476629999999e+03
   &INT_FUNC [&Type "Double"]       8.2730000000035275e-03
   &INT_POT [&Type "Double"]       9.4133000000004685e-02
   &INT_POTIO [&Type "Double"]       3.4539999999907423e-03
   &INT_SUM [&Type "Double"]       2.2259999999993951e-03
   &SPLITRIJ [&Type "Double"]       7.3405599999999849e-01
   &COSX [&Type "Double"]       5.6086919999999978e+00
$End
$VdW_Correction
   &GeometryIndex 570
   &vdW [&Type "Double"]      -3.3536692858990517e-02
$End
$Single_Point_Data
   &GeometryIndex 570
   &FinalEnergy [&Type "Double"]      -1.9671710498909808e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 570
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7084399794190506e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7389168045877600e+01
1                                      1.5312822362909440e+01
2                                     -6.6261296984608609e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4208645734065200e+01
1                                     -1.3417403001592366e+01
2                                      8.7282797825759673e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1805223118123997e+00
1                                      1.8954193613170744e+00
2                                      2.1021500841151064e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 571
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.692452922365    4.114965832583    3.792952416198
              C     -3.413456024410    5.136443785068    2.973243907792
              C     -1.144115254345    3.866537683563    3.409950112867
              C     -1.191745399249    1.552371726297    4.676215531255
              C     -3.465248713391    0.531573528510    5.500831874301
              C     -5.721035878017    1.812975762812    5.060936725050
              H     -7.442736632007    5.111483505050    3.434345697160
              H     -7.494102861554    1.011848362250    5.692743219760
              H     -3.395281151963    6.927323192562    1.979724340930
              H      0.560095625565    0.539983586664    4.996311898524
              H     -3.481605555004   -1.269625717034    6.470738510984
              C      1.305815642034    5.031340608146    2.604204822058
              N      2.637662014092    6.358879454259    4.698396009785
              H      2.914618036826    5.125637167998    6.149071804796
              H      1.472708760648    7.723973090509    5.400608672119
              H      1.058880037604    6.353441810606    1.053838463262
              H      2.849857095137    3.288723853695    1.791286898779
              Cu     5.874037141959    7.900945364474    3.849587732703
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 571
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2800737162901932e-01
1                                     -2.0763480593802086e-01
2                                      1.6619941255116011e-01
3                                     -2.1103073437841857e-01
4                                     -1.2616485663149035e-01
5                                     -1.3443327803015315e-01
6                                      1.4289506863592838e-01
7                                      1.4497882871453660e-01
8                                      1.3737800995174798e-01
9                                      1.3817912752696737e-01
10                                     1.4283425648459491e-01
11                                    -1.5850840224521079e-01
12                                    -4.1393724004582033e-01
13                                     2.7726101164458283e-01
14                                     2.7584032908381184e-01
15                                     1.6048100942942822e-01
16                                     1.3514530267615599e-01
17                                     6.5852433219977513e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 571
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3434774020326401e-01
1                                     -1.0970605873142603e-01
2                                     -1.7359654301984051e-01
3                                     -1.1142900775241316e-01
4                                     -1.3427963108027452e-01
5                                     -1.3306360633923564e-01
6                                      1.5085721078844050e-01
7                                      1.5071158758993752e-01
8                                      1.5307793090238009e-01
9                                      1.5252274878519367e-01
10                                     1.5085235401086894e-01
11                                    -2.3495778324572125e-01
12                                    -1.6765897152498432e-02
13                                     1.9821163572513867e-01
14                                     1.9934834092593801e-01
15                                     1.4767739483886810e-01
16                                     1.7367808842683286e-01
17                                     5.7120897553161853e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 571
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4047210637589957e+00
1                                      1.3921002663783641e+00
2                                      9.7282199764215649e-01
3                                      1.3498890461242561e+00
4                                      9.7510082806288267e-01
5                                      1.3227948083007190e+00
6                                      9.0383852092170602e-01
7                                      1.4178988578428064e+00
8                                      9.7548215280990613e-01
9                                      1.3804678766626410e+00
10                                     9.7309549328286638e-01
11                                     9.6752179027742236e-01
12                                     8.6632606880178820e-01
13                                     9.7810314113168284e-01
14                                     9.5614115884629991e-01
15                                     9.0889330771649224e-01
16                                     9.0577016804638288e-01
17                                     6.3820473829181579e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
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3                                      3.9132364538457054e+00
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8                                      9.7002790522043869e-01
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16                                     9.6446669204070667e-01
17                                     6.8921909682791238e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
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16                                     9.6446669204071345e-01
17                                     6.8921909682794791e-01
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              H      1.095610926187    6.267146057646    1.011991272157
              H      2.892553289310    3.236258798056    1.886636335091
              Cu     5.857185232251    7.928715667612    3.843538309982
$End
$SCF_Energy
   &GeometryIndex 576
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671404440769638e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 576
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671404440769638e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8862223049592217e+01
   &eCorr [&Type "Double"]      -3.8518729111180425e+00
   &eXC [&Type "Double"]      -9.2714095960710253e+01
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$End
$Solvation_Details
   &GeometryIndex 576
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0024474500000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.4030242996400000e+02
$End
$SCF_Timings
   &GeometryIndex 576
   &TOTAL [&Type "Double"]       1.6150136000000003e+01
   &PREP [&Type "Double"]       2.9248940000000001e+00
   &FOCK [&Type "Double"]       1.3565207000000001e+01
   &DENS [&Type "Double"]       2.0280000000000342e-01
   &ETOT [&Type "Double"]       1.3012399999999857e-01
   &TRAFO [&Type "Double"]       1.1022100000000101e-01
   &DIIS [&Type "Double"]       3.4905199999999947e-01
   &SOSCF [&Type "Double"]       4.7461600000000193e-01
   &XC [&Type "Double"]       3.2274560000000019e+00
   &FOCKSTART [&Type "Double"]       5.0484999999998781e-02
   &SOLV [&Type "Double"]       1.2613910000000006e+00
   &SOLV_INIT [&Type "Double"]       1.2472000000000039e-01
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
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   &INT_DENS [&Type "Double"]       1.4464099999995916e-01
   &INT_DENSIO [&Type "Double"]       4.5415271890000004e+03
   &INT_FUNC [&Type "Double"]       1.3589000000000517e-02
   &INT_POT [&Type "Double"]       1.4427100000002380e-01
   &INT_POTIO [&Type "Double"]       5.7689999999936958e-03
   &INT_SUM [&Type "Double"]       3.5880000000005907e-03
   &SPLITRIJ [&Type "Double"]       1.2871610000000033e+00
   &COSX [&Type "Double"]       8.1731280000000002e+00
$End
$VdW_Correction
   &GeometryIndex 576
   &vdW [&Type "Double"]      -3.3506692127256293e-02
$End
$Single_Point_Data
   &GeometryIndex 576
   &FinalEnergy [&Type "Double"]      -1.9671739507690911e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 576
   &NAtoms [&Type "Integer"] 18
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.9239768596048023e-05
1                                      5.1291268176295292e-06
2                                      8.8870786921201535e-06
3                                      1.6488729426416887e-05
4                                      1.4763350935268083e-05
5                                      1.2858935302801006e-05
6                                     -5.0743435222921896e-05
7                                      1.7575932405245224e-05
8                                     -4.9624550025539110e-05
9                                      1.4612653865404639e-05
10                                    -2.1830379555255145e-05
11                                    -4.6957986471515806e-06
12                                    -5.2966701029562356e-06
13                                    -2.6176601814207614e-05
14                                    -1.8950897567141813e-06
15                                     5.2345503573443986e-06
16                                    -4.5831508564497618e-06
17                                    -5.3482765711907441e-07
18                                     1.8458108586746316e-06
19                                    -2.6810894743926948e-06
20                                     1.9957778761387976e-06
21                                     1.4000574187057833e-06
22                                    -7.0604910446660598e-06
23                                    -1.1769983189891361e-05
24                                    -1.9975623334834904e-06
25                                    -2.9759566401522442e-06
26                                     6.5918500057402646e-06
27                                     2.1970721811256390e-06
28                                    -9.1943555673022390e-06
29                                    -1.3025100343261049e-05
30                                     4.1444360517018872e-08
31                                    -3.9126555497018831e-06
32                                    -1.5799191311628908e-05
33                                    -4.7599066517057198e-02
34                                     5.3478199202701950e-02
35                                     2.1842134410939476e-02
36                                     8.7435753948294386e-05
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43                                     2.5654450094384407e-05
44                                    -1.8499630466531250e-05
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50                                    -2.1844930012567213e-02
51                                    -2.8318555198034623e-05
52                                    -1.0988067023902457e-05
53                                     2.4759542005197788e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 577
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.680194055044    4.130570558133    3.820821825833
              C     -3.397760231028    5.143143298767    3.000885862456
              C     -1.135707432279    3.851040843483    3.412356404962
              C     -1.195227201660    1.523662970904    4.652746641038
              C     -3.473000131144    0.510616391690    5.476692471768
              C     -5.720464133585    1.814253005360    5.062930451881
              H     -7.424621881865    5.144104882964    3.481816542237
              H     -7.496722703072    1.019853978761    5.694303066631
              H     -3.371046215352    6.944235178863    2.025992906422
              H      0.550622957228    0.495271877531    4.953490056024
              H     -3.498474780409   -1.301321435721    6.426191201836
              C      1.320282766454    5.006153562779    2.607047415945
              N      2.616097055673    6.395678028600    4.685799920327
              H      2.873855739381    5.202200578057    6.172913273641
              H      1.436993147238    7.775454984591    5.333399477414
              H      1.085082385828    6.291176589226    1.023442785234
              H      2.881256159980    3.249734988438    1.858736940147
              Cu     5.860922515218    7.922992315586    3.845421394527
$End
$SCF_Energy
   &GeometryIndex 577
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671404462905095e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 577
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671404462905095e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8862282031673374e+01
   &eCorr [&Type "Double"]      -3.8518755634948221e+00
   &eXC [&Type "Double"]      -9.2714157595168189e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 577
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0024579300000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.4018374932699999e+02
$End
$SCF_Timings
   &GeometryIndex 577
   &TOTAL [&Type "Double"]       2.2844054000000000e+01
   &PREP [&Type "Double"]       5.4738720000000001e+00
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   &DENS [&Type "Double"]       1.8712300000000326e-01
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   &TRAFO [&Type "Double"]       1.1885800000000302e-01
   &DIIS [&Type "Double"]       2.5976600000000261e-01
   &SOSCF [&Type "Double"]       1.1929170000000013e+00
   &XC [&Type "Double"]       5.3283810000000011e+00
   &FOCKSTART [&Type "Double"]       4.6347999999996503e-02
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   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.4880300000000091e-01
   &INT_DENS [&Type "Double"]       1.3318000000001451e-01
   &INT_DENSIO [&Type "Double"]       7.9838990839999997e+03
   &INT_FUNC [&Type "Double"]       1.3912000000007474e-02
   &INT_POT [&Type "Double"]       1.3077599999997158e-01
   &INT_POTIO [&Type "Double"]       5.0720000000223919e-03
   &INT_SUM [&Type "Double"]       5.6489999999991269e-03
   &SPLITRIJ [&Type "Double"]       1.2788119999999967e+00
   &COSX [&Type "Double"]       7.9479330000000044e+00
$End
$VdW_Correction
   &GeometryIndex 577
   &vdW [&Type "Double"]      -3.3506971856334958e-02
$End
$Single_Point_Data
   &GeometryIndex 577
   &FinalEnergy [&Type "Double"]      -1.9671739532623658e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 577
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0579091261346485e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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2                                      3.2619464887167188e-06
3                                      1.0999569581606849e-05
4                                     -1.2295634524232124e-06
5                                      6.9222967404868367e-06
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7                                      3.2262367664504985e-05
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9                                      1.0580652587775428e-05
10                                    -5.5266995897822646e-06
11                                    -5.9066635827724381e-06
12                                     4.4944100154053774e-06
13                                    -1.4919761396108878e-05
14                                    -5.4849296493025162e-06
15                                    -1.3925842633029568e-06
16                                     4.3735005475121374e-07
17                                    -6.3784010868391959e-06
18                                     1.0221977180962811e-06
19                                    -2.9444099363842944e-06
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22                                    -6.9807468860944391e-06
23                                    -8.2477681839740772e-06
24                                    -1.2094795143306216e-06
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41                                    -1.5398014092042980e-06
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51                                    -9.5558831435928280e-06
52                                     1.9251883961153918e-06
53                                     1.6544091623257683e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$Geometry
   &GeometryIndex 578
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              C     -5.681834681389    4.128572634332    3.817076877850
              C     -3.399791694928    5.142305195856    2.997321166558
              C     -1.136761613341    3.853040310273    3.412105091884
              C     -1.194798251172    1.527406994077    4.655904245938
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              H     -3.496338879864   -1.297081731794    6.432226555934
              C      1.318579627815    5.009200118806    2.606532419379
              N      2.618978047112    6.390808577710    4.687554289840
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              H      1.441520046900    7.768409545830    5.342743633156
              H      1.081589114023    6.299327581161    1.027368063230
              H      2.877227433590    3.254578701803    1.849212531668
              Cu     5.862287076087    7.920848956771    3.845875302548
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 578
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2801440556097976e-01
1                                     -2.0820378448087506e-01
2                                      1.6615456398757278e-01
3                                     -2.0991214619467780e-01
4                                     -1.2626108777915945e-01
5                                     -1.3423257262854893e-01
6                                      1.4289944580611036e-01
7                                      1.4498143362860261e-01
8                                      1.3737383000040349e-01
9                                      1.3774309447440758e-01
10                                     1.4280833971927753e-01
11                                    -1.5911691903042424e-01
12                                    -4.1406000581524793e-01
13                                     2.7730010209077149e-01
14                                     2.7598050351404924e-01
15                                     1.6047161447537306e-01
16                                     1.3571358221711449e-01
17                                     6.5837441157647092e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 578
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3439152536427468e-01
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7                                      1.5071269548058241e-01
8                                      1.5308906182309845e-01
9                                      1.5247867045359242e-01
10                                     1.5085003601672109e-01
11                                    -2.3453622318357148e-01
12                                    -1.7040726728704492e-02
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14                                     1.9921610083689889e-01
15                                     1.4769197710386128e-01
16                                     1.7386237308200647e-01
17                                     5.7101684124992502e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4053011525290269e+00
1                                      1.3907853008572224e+00
2                                      9.7282603042902582e-01
3                                      1.3473102783663469e+00
4                                      9.7559333639635148e-01
5                                      1.3258169832812323e+00
6                                      9.0333348149551773e-01
7                                      1.4160621984863082e+00
8                                      9.7564658329536469e-01
9                                      1.3814778920328346e+00
10                                     9.7319095394083177e-01
11                                     9.6755289665623523e-01
12                                     8.6639473726215099e-01
13                                     9.7795701446441341e-01
14                                     9.5654493197416623e-01
15                                     9.0887596063185128e-01
16                                     9.0587782794687333e-01
17                                     6.3838536542655500e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1280144055609762e+00
1                                      6.2082037844808751e+00
2                                      5.8338454360124263e+00
3                                      6.2099121461946813e+00
4                                      6.1262610877791621e+00
5                                      6.1342325726285498e+00
6                                      8.5710055419388942e-01
7                                      8.5501856637139728e-01
8                                      8.6262616999959607e-01
9                                      8.6225690552559286e-01
10                                     8.5719166028072236e-01
11                                     6.1591169190304242e+00
12                                     7.4140600058152497e+00
13                                     7.2269989790922806e-01
14                                     7.2401949648595076e-01
15                                     8.3952838552462739e-01
16                                     8.6428641778288573e-01
17                                     2.8341625588423554e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2801440556097621e-01
1                                     -2.0820378448087506e-01
2                                      1.6615456398757367e-01
3                                     -2.0991214619468135e-01
4                                     -1.2626108777916212e-01
5                                     -1.3423257262854982e-01
6                                      1.4289944580611058e-01
7                                      1.4498143362860272e-01
8                                      1.3737383000040393e-01
9                                      1.3774309447440714e-01
10                                     1.4280833971927764e-01
11                                    -1.5911691903042424e-01
12                                    -4.1406000581524971e-01
13                                     2.7730010209077194e-01
14                                     2.7598050351404924e-01
15                                     1.6047161447537261e-01
16                                     1.3571358221711427e-01
17                                     6.5837441157644605e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8720604711728255e+00
1                                      3.9301057065352580e+00
2                                      3.5791064618231241e+00
3                                      3.9156958524791605e+00
4                                      3.8726759838964853e+00
5                                      3.8809669475649127e+00
6                                      9.6511535403375803e-01
7                                      9.6396500045878897e-01
8                                      9.6996487717641933e-01
9                                      9.7179971058114600e-01
10                                     9.6510196683162153e-01
11                                     3.7476113993572655e+00
12                                     3.3531266823931833e+00
13                                     9.2884708790576376e-01
14                                     9.2877498386174451e-01
15                                     9.6881387611556602e-01
16                                     9.6469217732371426e-01
17                                     6.8964088690991332e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8720604711725688e+00
1                                      3.9301057065352740e+00
2                                      3.5791064618230690e+00
3                                      3.9156958524788177e+00
4                                      3.8726759838965963e+00
5                                      3.8809669475648816e+00
6                                      9.6511535403369608e-01
7                                      9.6396500045876110e-01
8                                      9.6996487717643931e-01
9                                      9.7179971058106163e-01
10                                     9.6510196683163230e-01
11                                     3.7476113993574129e+00
12                                     3.3531266823931851e+00
13                                     9.2884708790576753e-01
14                                     9.2877498386173740e-01
15                                     9.6881387611557701e-01
16                                     9.6469217732374846e-01
17                                     6.8964088690997727e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 578
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671404295635298e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 578
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671404295635298e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8862364156140657e+01
   &eCorr [&Type "Double"]      -3.8518784919850342e+00
   &eXC [&Type "Double"]      -9.2714242648125690e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 578
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0024676600000000e-01
   &NPoints [&Type "Integer"] 1717
   &SurfaceArea [&Type "Double"]       6.4013453385200000e+02
$End
$SCF_Timings
   &GeometryIndex 578
   &TOTAL [&Type "Double"]       1.0870058999999999e+01
   &PREP [&Type "Double"]       3.0620900000000000e+00
   &FOCK [&Type "Double"]       8.5481359999999977e+00
   &DENS [&Type "Double"]       8.4621000000002056e-02
   &ETOT [&Type "Double"]       5.8063000000000642e-02
   &POP [&Type "Double"]       2.0110109999999999e+00
   &TRAFO [&Type "Double"]       5.0442000000000320e-02
   &DIIS [&Type "Double"]       6.4725000000000144e-02
   &SOSCF [&Type "Double"]       2.4756499999999804e-01
   &XC [&Type "Double"]       2.7754040000000009e+00
   &FOCKSTART [&Type "Double"]       3.1911999999998386e-02
   &SOLV [&Type "Double"]       5.7732799999999962e-01
   &SOLV_INIT [&Type "Double"]       1.3858699999999979e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.2081000000009823e-02
   &INT_DENS [&Type "Double"]       6.0450000000000337e-02
   &INT_DENSIO [&Type "Double"]       2.2530464799999991e+03
   &INT_FUNC [&Type "Double"]       6.3400000000006784e-03
   &INT_POT [&Type "Double"]       6.1986999999982473e-02
   &INT_POTIO [&Type "Double"]       3.5910000000205500e-03
   &INT_SUM [&Type "Double"]       5.3370000000008133e-03
   &SPLITRIJ [&Type "Double"]       7.6524199999999887e-01
   &COSX [&Type "Double"]       5.4598459999999998e+00
$End
$VdW_Correction
   &GeometryIndex 578
   &vdW [&Type "Double"]      -3.3507031180514867e-02
$End
$Single_Point_Data
   &GeometryIndex 578
   &FinalEnergy [&Type "Double"]      -1.9671739365947103e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 578
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7107214950202096e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7364805339360874e+01
1                                      1.5366527938928458e+01
2                                     -6.9576531806447817e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4187334262869591e+01
1                                     -1.3460344671540103e+01
2                                      8.9475507356711459e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1774710764912832e+00
1                                      1.9061832673883554e+00
2                                      1.9898975550263642e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 579
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.680446311635    4.127987833933    3.816037179194
              C     -3.398108409750    5.140933920619    2.996129879477
              C     -1.135404831855    3.851286520616    3.411506222323
              C     -1.194068774248    1.526069073485    4.656053690363
              C     -3.471614276081    0.512867779978    5.480253635841
              C     -5.719841010089    1.813949940399    5.062329081580
              H     -7.425390502405    5.139578669213    3.473880271345
              H     -7.495935859096    1.019288787476    5.693837485631
              H     -3.371981689933    6.940379879225    2.018209576812
              H      0.552311881112    0.499478870313    4.959926416239
              H     -3.496391824602   -1.297319085904    6.433112219442
              C      1.320262751721    5.006624871423    2.605749265505
              N      2.620815668471    6.388609998646    4.686424519534
              H      2.881156327862    5.190167763686    6.169087779454
              H      1.443621563276    7.766691931697    5.341076838765
              H      1.083689023476    6.296295279082    1.026148961676
              H      2.854681023682    3.278293269879    1.860724428929
              Cu     5.864539211656    7.917637294245    3.844501186212
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 579
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2806436260591525e-01
1                                     -2.0793591832261971e-01
2                                      1.6528463172836005e-01
3                                     -2.1020372261716957e-01
4                                     -1.2627841320889033e-01
5                                     -1.3439416335820908e-01
6                                      1.4282093372990168e-01
7                                      1.4494025818437628e-01
8                                      1.3729890493652230e-01
9                                      1.3772558943091640e-01
10                                     1.4278557397473479e-01
11                                    -1.5761357628248618e-01
12                                    -4.1474175874780261e-01
13                                     2.7715183135081700e-01
14                                     2.7583161105887433e-01
15                                     1.5959521554752554e-01
16                                     1.3773437918075948e-01
17                                     6.5806298602028690e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 579
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3448945688961711e-01
1                                     -1.0991546534787311e-01
2                                     -1.7276036995743738e-01
3                                     -1.1144527100707968e-01
4                                     -1.3437972645882468e-01
5                                     -1.3321185387287660e-01
6                                      1.5081791419662083e-01
7                                      1.5069056031521821e-01
8                                      1.5304054769742614e-01
9                                      1.5249907241229899e-01
10                                     1.5082744604054610e-01
11                                    -2.3501093309036669e-01
12                                    -1.6788821465248738e-02
13                                     1.9826046375467554e-01
14                                     1.9914676265104525e-01
15                                     1.4782836580301939e-01
16                                     1.7373381011834421e-01
17                                     5.7115695510003661e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 579
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   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4053781009381598e+00
1                                      1.3907111416918867e+00
2                                      9.7290798745434492e-01
3                                      1.3472407830510627e+00
4                                      9.7562719472899029e-01
5                                      1.3260796477484762e+00
6                                      9.0308728684008266e-01
7                                      1.4157327688386967e+00
8                                      9.7579741511860307e-01
9                                      1.3816428425349452e+00
10                                     9.7317275122774249e-01
11                                     9.6755963189952821e-01
12                                     8.6536249054858183e-01
13                                     9.7809819480225713e-01
14                                     9.5871576716258322e-01
15                                     9.0898334573439077e-01
16                                     9.0626947839312799e-01
17                                     6.3889573808396660e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1280643626059090e+00
1                                      6.2079359183226162e+00
2                                      5.8347153682716453e+00
3                                      6.2102037226171731e+00
4                                      6.1262784132088939e+00
5                                      6.1343941633582126e+00
6                                      8.5717906627009832e-01
7                                      8.5505974181562361e-01
8                                      8.6270109506347792e-01
9                                      8.6227441056908360e-01
10                                     8.5721442602526476e-01
11                                     6.1576135762824817e+00
12                                     7.4147417587478044e+00
13                                     7.2284816864918289e-01
14                                     7.2416838894112556e-01
15                                     8.4040478445247457e-01
16                                     8.6226562081924096e-01
17                                     2.8341937013979727e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2806436260590903e-01
1                                     -2.0793591832261615e-01
2                                      1.6528463172835473e-01
3                                     -2.1020372261717313e-01
4                                     -1.2627841320889388e-01
5                                     -1.3439416335821264e-01
6                                      1.4282093372990168e-01
7                                      1.4494025818437639e-01
8                                      1.3729890493652208e-01
9                                      1.3772558943091640e-01
10                                     1.4278557397473524e-01
11                                    -1.5761357628248174e-01
12                                    -4.1474175874780439e-01
13                                     2.7715183135081711e-01
14                                     2.7583161105887444e-01
15                                     1.5959521554752543e-01
16                                     1.3773437918075904e-01
17                                     6.5806298602027269e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8720308966156249e+00
1                                      3.9294305877760687e+00
2                                      3.5788922692208081e+00
3                                      3.9153251515984246e+00
4                                      3.8724028103367765e+00
5                                      3.8810363369393386e+00
6                                      9.6513021209289174e-01
7                                      9.6397526232160924e-01
8                                      9.6992864694252856e-01
9                                      9.7157411309017561e-01
10                                     9.6510011435151100e-01
11                                     3.7479464720917761e+00
12                                     3.3527735980334370e+00
13                                     9.2893116236893580e-01
14                                     9.2884999245455546e-01
15                                     9.6901225592502449e-01
16                                     9.6451094256330983e-01
17                                     6.8999808909318006e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8720308966154668e+00
1                                      3.9294305877761806e+00
2                                      3.5788922692208365e+00
3                                      3.9153251515985135e+00
4                                      3.8724028103368875e+00
5                                      3.8810363369391352e+00
6                                      9.6513021209283190e-01
7                                      9.6397526232157460e-01
8                                      9.6992864694253345e-01
9                                      9.7157411309016506e-01
10                                     9.6510011435155685e-01
11                                     3.7479464720918072e+00
12                                     3.3527735980334601e+00
13                                     9.2893116236894313e-01
14                                     9.2884999245455013e-01
15                                     9.6901225592501183e-01
16                                     9.6451094256331715e-01
17                                     6.8999808909318006e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
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8                                      0.0000000000000000e+00
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10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 579
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671431493008809e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 579
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$SCF_Timings
   &GeometryIndex 579
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$VdW_Correction
   &GeometryIndex 579
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$End
$Single_Point_Data
   &GeometryIndex 579
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   &Converged [&Type "Boolean"] true
$End
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   &Method [&Type "String"] "SCF"
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$Geometry
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              H     -3.497683594520   -1.298555982987    6.431255007072
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              H      2.880854620708    5.193426708010    6.169837867082
              H      1.441016272486    7.767359483075    5.338701197130
              H      1.084167363009    6.293522341323    1.025426385021
              H      2.857148721074    3.274977492577    1.861933653615
              Cu     5.862323344659    7.922220893693    3.844535372139
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$SCF_Energy
   &GeometryIndex 580
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

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   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
   &GeometryIndex 580
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$Single_Point_Data
   &GeometryIndex 580
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$SCF_Nuc_Gradient
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$Geometry
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$SCF_Mulliken_Population_Analysis
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                                                         0

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1                                                        6
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7                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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15                                     1.5931767671064923e-01
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17                                     6.5786737828591413e-01
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$SCF_Loewdin_Population_Analysis
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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   &Method [&Type "String"] "SCF"
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                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

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4                                      9.7566994820813702e-01
5                                      1.3265354736222352e+00
6                                      9.0307897221924016e-01
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16                                     9.0630999046242056e-01
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
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5                                                        6
6                                                        1
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12                                                       7
13                                                       1
14                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2805615424777361e-01
1                                     -2.0806443138813702e-01
2                                      1.6485540526052667e-01
3                                     -2.1000312244441677e-01
4                                     -1.2635804377897308e-01
5                                     -1.3428309123210891e-01
6                                      1.4283985305463265e-01
7                                      1.4493069307472872e-01
8                                      1.3726198845683557e-01
9                                      1.3766092983218592e-01
10                                     1.4276818598614582e-01
11                                    -1.5715211505274507e-01
12                                    -4.1484031267072652e-01
13                                     2.7710905119775076e-01
14                                     2.7590474742506421e-01
15                                     1.5931767671064923e-01
16                                     1.3824136153029221e-01
17                                     6.5786737828592123e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8719735065575325e+00
1                                      3.9292627765310861e+00
2                                      3.5793681127394930e+00
3                                      3.9154888952683091e+00
4                                      3.8724716033646072e+00
5                                      3.8809762512613357e+00
6                                      9.6512935486607032e-01
7                                      9.6397511188484752e-01
8                                      9.6995089102976462e-01
9                                      9.7157156693332147e-01
10                                     9.6510408664850278e-01
11                                     3.7481623371465620e+00
12                                     3.3531590623679559e+00
13                                     9.2895359074464312e-01
14                                     9.2887891807053657e-01
15                                     9.6908674442310228e-01
16                                     9.6450753966182490e-01
17                                     6.9036532648600257e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8719735065574570e+00
1                                      3.9292627765311519e+00
2                                      3.5793681127395569e+00
3                                      3.9154888952684042e+00
4                                      3.8724716033645388e+00
5                                      3.8809762512614450e+00
6                                      9.6512935486602835e-01
7                                      9.6397511188484386e-01
8                                      9.6995089102980903e-01
9                                      9.7157156693337887e-01
10                                     9.6510408664848224e-01
11                                     3.7481623371465700e+00
12                                     3.3531590623679701e+00
13                                     9.2895359074463402e-01
14                                     9.2887891807054923e-01
15                                     9.6908674442308895e-01
16                                     9.6450753966179670e-01
17                                     6.9036532648610205e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 581
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671432111872241e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 581
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671432111872241e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8865896001423323e+01
   &eCorr [&Type "Double"]      -3.8521171343648719e+00
   &eXC [&Type "Double"]      -9.2718013135788198e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 581
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025074200000000e-01
   &NPoints [&Type "Integer"] 1717
   &SurfaceArea [&Type "Double"]       6.3985181969400003e+02
$End
$SCF_Timings
   &GeometryIndex 581
   &TOTAL [&Type "Double"]       9.0658650000000005e+00
   &PREP [&Type "Double"]       3.0996560000000000e+00
   &FOCK [&Type "Double"]       7.4060920000000010e+00
   &DENS [&Type "Double"]       6.9285999999998182e-02
   &ETOT [&Type "Double"]       5.2516999999999925e-02
   &POP [&Type "Double"]       2.4784290000000002e+00
   &TRAFO [&Type "Double"]       5.0542000000000087e-02
   &DIIS [&Type "Double"]       7.0186999999999777e-02
   &SOSCF [&Type "Double"]       2.2589300000000190e-01
   &XC [&Type "Double"]       1.6228130000000007e+00
   &FOCKSTART [&Type "Double"]       3.3213999999999633e-02
   &SOLV [&Type "Double"]       6.4043499999999831e-01
   &SOLV_INIT [&Type "Double"]       1.4767300000000017e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.3817000000006026e-02
   &INT_DENS [&Type "Double"]       7.7800999999999121e-02
   &INT_DENSIO [&Type "Double"]       1.7214449850000001e+03
   &INT_FUNC [&Type "Double"]       7.0490000000118513e-03
   &INT_POT [&Type "Double"]       8.4429999999991345e-02
   &INT_POTIO [&Type "Double"]       3.7630000000064001e-03
   &INT_SUM [&Type "Double"]       1.0209999999997166e-03
   &SPLITRIJ [&Type "Double"]       1.2419230000000008e+00
   &COSX [&Type "Double"]       4.6399389999999983e+00
$End
$VdW_Correction
   &GeometryIndex 581
   &vdW [&Type "Double"]      -3.3491701054418122e-02
$End
$Single_Point_Data
   &GeometryIndex 581
   &FinalEnergy [&Type "Double"]      -1.9671767028882784e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 581
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7132432192772562e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7371224318284121e+01
1                                      1.5371984112763906e+01
2                                     -7.0835531181916100e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4188620784062309e+01
1                                     -1.3468864329633142e+01
2                                      9.0160396129352538e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1826035342218120e+00
1                                      1.9031197831307640e+00
2                                      1.9324864947436438e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 582
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.677627443129    4.129513786415    3.817790688837
              C     -3.394427642567    5.140397886109    2.997809307697
              C     -1.132997556845    3.847960224646    3.411161607242
              C     -1.193913883863    1.521888678988    4.653905401571
              C     -3.472340048277    0.510547493934    5.478273476697
              C     -5.719199855681    1.814448552093    5.062249150131
              H     -7.421588015878    5.143298295448    3.477069114981
              H     -7.495930632992    1.021356483248    5.693959332926
              H     -3.366585734122    6.940496903486    2.021074133184
              H      0.551424459617    0.493211664016    4.957024981694
              H     -3.498740620006   -1.300219091637    6.430013621441
              C      1.325597870424    4.998571239582    2.603731470777
              N      2.620426908674    6.389559840970    4.684055841133
              H      2.880648182083    5.195319872453    6.170155852885
              H      1.440188300431    7.767131504590    5.333611432292
              H      1.087001828539    6.287476528615    1.023278075472
              H      2.837265199645    3.295612940831    1.876199898360
              Cu     5.862692645507    7.922249794226    3.843625251001
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 582
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2798682599743039e-01
1                                     -2.0785839566821274e-01
2                                      1.6400172989508821e-01
3                                     -2.1020886941029637e-01
4                                     -1.2641478405748519e-01
5                                     -1.3446248038155950e-01
6                                      1.4278805064011579e-01
7                                      1.4488598202157943e-01
8                                      1.3717482008157122e-01
9                                      1.3765093652000138e-01
10                                     1.4272099864249488e-01
11                                    -1.5554384191188042e-01
12                                    -4.1552355132016405e-01
13                                     2.7696612157716827e-01
14                                     2.7577451377869155e-01
15                                     1.5844580390769969e-01
16                                     1.4002374690499253e-01
17                                     6.5756604477767766e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 582
   &NAtoms [&Type "Integer"] 18
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                                                         0

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1                                                        6
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3                                                        6
4                                                        6
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9                                                        1
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11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3455150017812567e-01
1                                     -1.1009536482966542e-01
2                                     -1.7201225439880297e-01
3                                     -1.1151145056028611e-01
4                                     -1.3446697182645018e-01
5                                     -1.3333373895905343e-01
6                                      1.5078861933042709e-01
7                                      1.5066576774000351e-01
8                                      1.5299269874861210e-01
9                                      1.5251967447777870e-01
10                                     1.5079967136489625e-01
11                                    -2.3470114519613094e-01
12                                    -1.6724713379585587e-02
13                                     1.9816374203675891e-01
14                                     1.9898814721447389e-01
15                                     1.4800370300937271e-01
16                                     1.7330633347615521e-01
17                                     5.7116878192968557e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$SCF_Mayer_Population_Analysis
   &GeometryIndex 582
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   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
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1                                      1.3905032856392856e+00
2                                      9.7290054962893247e-01
3                                      1.3469235354466478e+00
4                                      9.7573951155713379e-01
5                                      1.3267809337692933e+00
6                                      9.0285887928871122e-01
7                                      1.4151333896842271e+00
8                                      9.7596160753194738e-01
9                                      1.3819103704611202e+00
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11                                     9.6758520668256864e-01
12                                     8.6444895741645489e-01
13                                     9.7834639606385243e-01
14                                     9.6064835349999100e-01
15                                     9.0909234031230124e-01
16                                     9.0668474106184971e-01
17                                     6.3964236728282531e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
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4                                                        6
5                                                        6
6                                                        1
7                                                        1
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11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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3                                      6.2102088694102964e+00
4                                      6.1264147840574825e+00
5                                      6.1344624803815613e+00
6                                      8.5721194935988398e-01
7                                      8.5511401797842135e-01
8                                      8.6282517991843000e-01
9                                      8.6234906347999840e-01
10                                     8.5727900135750523e-01
11                                     6.1555438419118857e+00
12                                     7.4155235513201667e+00
13                                     7.2303387842283129e-01
14                                     7.2422548622130845e-01
15                                     8.4155419609230031e-01
16                                     8.5997625309500736e-01
17                                     2.8342433955222315e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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1                                     -2.0785839566821274e-01
2                                      1.6400172989508466e-01
3                                     -2.1020886941029637e-01
4                                     -1.2641478405748252e-01
5                                     -1.3446248038156128e-01
6                                      1.4278805064011602e-01
7                                      1.4488598202157865e-01
8                                      1.3717482008157000e-01
9                                      1.3765093652000160e-01
10                                     1.4272099864249477e-01
11                                    -1.5554384191188575e-01
12                                    -4.1552355132016672e-01
13                                     2.7696612157716871e-01
14                                     2.7577451377869155e-01
15                                     1.5844580390769969e-01
16                                     1.4002374690499264e-01
17                                     6.5756604477768477e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8719109514012811e+00
1                                      3.9286136107577381e+00
2                                      3.5790780220491616e+00
3                                      3.9149870992551854e+00
4                                      3.8721397344314754e+00
5                                      3.8810418358791274e+00
6                                      9.6513183723915819e-01
7                                      9.6398714837466337e-01
8                                      9.6992391047682858e-01
9                                      9.7134154250830285e-01
10                                     9.6510938272177471e-01
11                                     3.7484675092630351e+00
12                                     3.3527893562539255e+00
13                                     9.2903903966364088e-01
14                                     9.2894470090051917e-01
15                                     9.6928206570897402e-01
16                                     9.6445323979109743e-01
17                                     6.9071328957073774e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8719109514013752e+00
1                                      3.9286136107580489e+00
2                                      3.5790780220491882e+00
3                                      3.9149870992551259e+00
4                                      3.8721397344315962e+00
5                                      3.8810418358789960e+00
6                                      9.6513183723913609e-01
7                                      9.6398714837461219e-01
8                                      9.6992391047690718e-01
9                                      9.7134154250828453e-01
10                                     9.6510938272180569e-01
11                                     3.7484675092628725e+00
12                                     3.3527893562538349e+00
13                                     9.2903903966363577e-01
14                                     9.2894470090050385e-01
15                                     9.6928206570895803e-01
16                                     9.6445323979106345e-01
17                                     6.9071328957063827e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 582
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671458019786533e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 582
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671458019786533e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8870289502385958e+01
   &eCorr [&Type "Double"]      -3.8524030426863844e+00
   &eXC [&Type "Double"]      -9.2722692545072348e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$Solvation_Details
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              H      1.429736532296    7.776132597429    5.317955989468
              H      1.091186952246    6.274076794041    1.018103931183
              H      2.846894246955    3.284231553438    1.890066888273
              Cu     5.857105482429    7.931992876640    3.844419864327
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 585
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2794189659143917e-01
1                                     -2.0813408817031753e-01
2                                      1.6370884905502425e-01
3                                     -2.0995117531538909e-01
4                                     -1.2645061127703539e-01
5                                     -1.3441728429795674e-01
6                                      1.4279985203968304e-01
7                                      1.4488138923224914e-01
8                                      1.3716163680563254e-01
9                                      1.3753423141657617e-01
10                                     1.4272044219519220e-01
11                                    -1.5507467805011288e-01
12                                    -4.1565963659631322e-01
13                                     2.7693084241397647e-01
14                                     2.7584874082152289e-01
15                                     1.5814640183841844e-01
16                                     1.4053624122327868e-01
17                                     6.5736074325702631e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 585
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3452776850373471e-01
1                                     -1.1023047387575069e-01
2                                     -1.7203147770726446e-01
3                                     -1.1155435687407600e-01
4                                     -1.3446349362608512e-01
5                                     -1.3331958996535320e-01
6                                      1.5079408196442712e-01
7                                      1.5066176435017964e-01
8                                      1.5300058522953308e-01
9                                      1.5251012208665560e-01
10                                     1.5079028537439043e-01
11                                    -2.3401086528114856e-01
12                                    -1.7008844646999144e-02
13                                     1.9811177858012474e-01
14                                     1.9886614112418544e-01
15                                     1.4802162735441016e-01
16                                     1.7339418946147278e-01
17                                     5.7099629495501958e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 585
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4056926199823874e+00
1                                      1.3901889254903490e+00
2                                      9.7289689216256392e-01
3                                      1.3464918538401176e+00
4                                      9.7581513243065188e-01
5                                      1.3276139822523301e+00
6                                      9.0272841250270863e-01
7                                      1.4147166302255612e+00
8                                      9.7598948535615593e-01
9                                      1.3822414237317902e+00
10                                     9.7321128054298578e-01
11                                     9.6758285756394624e-01
12                                     8.6458054941704920e-01
13                                     9.7843059961024459e-01
14                                     9.6042559620548451e-01
15                                     9.0908017105983996e-01
16                                     9.0674421211322664e-01
17                                     6.3995680570162428e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1279418965914365e+00
1                                      6.2081340881703175e+00
2                                      5.8362911509449775e+00
3                                      6.2099511753153909e+00
4                                      6.1264506112770354e+00
5                                      6.1344172842979576e+00
6                                      8.5720014796031707e-01
7                                      8.5511861076775053e-01
8                                      8.6283836319436769e-01
9                                      8.6246576858342372e-01
10                                     8.5727955780480747e-01
11                                     6.1550746780501111e+00
12                                     7.4156596365963132e+00
13                                     7.2306915758602353e-01
14                                     7.2415125917847689e-01
15                                     8.4185359816158156e-01
16                                     8.5946375877672132e-01
17                                     2.8342639256742991e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2794189659143651e-01
1                                     -2.0813408817031753e-01
2                                      1.6370884905502248e-01
3                                     -2.0995117531539087e-01
4                                     -1.2645061127703539e-01
5                                     -1.3441728429795763e-01
6                                      1.4279985203968293e-01
7                                      1.4488138923224947e-01
8                                      1.3716163680563231e-01
9                                      1.3753423141657628e-01
10                                     1.4272044219519253e-01
11                                    -1.5507467805011110e-01
12                                    -4.1565963659631322e-01
13                                     2.7693084241397647e-01
14                                     2.7584874082152311e-01
15                                     1.5814640183841844e-01
16                                     1.4053624122327868e-01
17                                     6.5736074325700855e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8717698498369568e+00
1                                      3.9282879803031037e+00
2                                      3.5794285327865154e+00
3                                      3.9156287875402240e+00
4                                      3.8721529533069052e+00
5                                      3.8810078105649932e+00
6                                      9.6512976640796078e-01
7                                      9.6398522062735814e-01
8                                      9.6994024981411164e-01
9                                      9.7134766477803369e-01
10                                     9.6510815161420682e-01
11                                     3.7487993256466350e+00
12                                     3.3531996011570175e+00
13                                     9.2904912334710099e-01
14                                     9.2899291108556137e-01
15                                     9.6933424520360612e-01
16                                     9.6451061606142563e-01
17                                     6.9117927066053397e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8717698498370092e+00
1                                      3.9282879803030637e+00
2                                      3.5794285327864044e+00
3                                      3.9156287875403315e+00
4                                      3.8721529533068235e+00
5                                      3.8810078105649435e+00
6                                      9.6512976640800352e-01
7                                      9.6398522062736158e-01
8                                      9.6994024981409843e-01
9                                      9.7134766477806023e-01
10                                     9.6510815161417585e-01
11                                     3.7487993256465115e+00
12                                     3.3531996011571064e+00
13                                     9.2904912334709988e-01
14                                     9.2899291108557569e-01
15                                     9.6933424520358558e-01
16                                     9.6451061606140764e-01
17                                     6.9117927066063345e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 585
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671458926790481e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 585
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671458926790481e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8869449860632542e+01
   &eCorr [&Type "Double"]      -3.8523550139557630e+00
   &eXC [&Type "Double"]      -9.2721804874588301e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 585
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025253300000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3957217514000001e+02
$End
$SCF_Timings
   &GeometryIndex 585
   &TOTAL [&Type "Double"]       1.6607306000000001e+01
   &PREP [&Type "Double"]       3.8102410000000000e+00
   &FOCK [&Type "Double"]       8.4277990000000020e+00
   &DENS [&Type "Double"]       1.2018500000000110e-01
   &ETOT [&Type "Double"]       6.6482999999997183e-02
   &POP [&Type "Double"]       2.7646860000000011e+00
   &TRAFO [&Type "Double"]       4.5913000000002313e-02
   &DIIS [&Type "Double"]       6.3716000000000328e-02
   &SOSCF [&Type "Double"]       3.4074500000000008e-01
   &XC [&Type "Double"]       5.4242860000000013e+00
   &FOCKSTART [&Type "Double"]       3.7131999999999721e-02
   &SOLV [&Type "Double"]       7.0474799999999771e-01
   &SOLV_INIT [&Type "Double"]       1.2641799999999970e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       8.3682000000005807e-02
   &INT_DENS [&Type "Double"]       8.8452999999973692e-02
   &INT_DENSIO [&Type "Double"]       2.8043914480000003e+03
   &INT_FUNC [&Type "Double"]       9.3770000000095166e-03
   &INT_POT [&Type "Double"]       8.5655000000008030e-02
   &INT_POTIO [&Type "Double"]       4.0729999999875588e-03
   &INT_SUM [&Type "Double"]       3.5979999999993240e-03
   &SPLITRIJ [&Type "Double"]       7.8884499999999891e-01
   &COSX [&Type "Double"]       5.3402820000000020e+00
$End
$VdW_Correction
   &GeometryIndex 585
   &vdW [&Type "Double"]      -3.3485406060251695e-02
$End
$Single_Point_Data
   &GeometryIndex 585
   &FinalEnergy [&Type "Double"]      -1.9671793780851083e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 585
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7149758345757338e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7371243497052404e+01
1                                      1.5384997031185291e+01
2                                     -7.2029680104593952e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4185878258636507e+01
1                                     -1.3482531269470311e+01
2                                      9.0769417262713592e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1853652384158977e+00
1                                      1.9024657617149803e+00
2                                      1.8739737158119640e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 586
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.673005731482    4.133104506048    3.823364911417
              C     -3.388670681636    5.140647673290    3.002719301833
              C     -1.129605029030    3.842585521858    3.410570347334
              C     -1.194112214089    1.513993231380    4.648329457948
              C     -3.473842137915    0.505511655722    5.473117370270
              C     -5.718221417990    1.815253542762    5.062751998072
              H     -7.415200556070    5.151355575530    3.486932882442
              H     -7.495967632071    1.024715143878    5.694824725389
              H     -3.358143257852    6.942614563390    2.029421550955
              H      0.549317922520    0.481057316721    4.948056029871
              H     -3.503023179045   -1.307222253541    6.421032349789
              C      1.332821864414    4.987267432596    2.601948861264
              N      2.617006845195    6.395193900668    4.679992261225
              H      2.873747602366    5.210488409760    6.174338169871
              H      1.431842215128    7.774404257257    5.316316855465
              H      1.093297253606    6.271036771814    1.016922639918
              H      2.824286114832    3.308038476470    1.901260393013
              Cu     5.859365980681    7.928776872407    3.843088532243
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 586
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2792301796817007e-01
1                                     -2.0783334007386767e-01
2                                      1.6267022689289501e-01
3                                     -2.1012705690757905e-01
4                                     -1.2648066034823913e-01
5                                     -1.3451227544863187e-01
6                                      1.4273183868597794e-01
7                                      1.4483221461127671e-01
8                                      1.3708251742272759e-01
9                                      1.3751237743134337e-01
10                                     1.4268070562908419e-01
11                                    -1.5319085388227993e-01
12                                    -4.1634870089641574e-01
13                                     2.7679047246994126e-01
14                                     2.7573403549612885e-01
15                                     1.5727940155803433e-01
16                                     1.4201414074885355e-01
17                                     6.5708797457881118e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 586
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3458505979543478e-01
1                                     -1.1030057410208194e-01
2                                     -1.7129693258705192e-01
3                                     -1.1156065547480232e-01
4                                     -1.3452854912921541e-01
5                                     -1.3341397098400698e-01
6                                      1.5076056247988256e-01
7                                      1.5064068502474648e-01
8                                      1.5295854219061411e-01
9                                      1.5253532237156131e-01
10                                     1.5077081710668661e-01
11                                    -2.3396330867043424e-01
12                                    -1.6713429591580287e-02
13                                     1.9807477162708520e-01
14                                     1.9881582356462402e-01
15                                     1.4820261322142780e-01
16                                     1.7243578850664032e-01
17                                     5.7116755424121024e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 586
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4057088757975860e+00
1                                      1.3900714169327342e+00
2                                      9.7296158414976130e-01
3                                      1.3462746064747821e+00
4                                      9.7589432023147593e-01
5                                      1.3278587129382722e+00
6                                      9.0265401310004301e-01
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8                                      9.7613960588484006e-01
9                                      1.3823483830444712e+00
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16                                     9.0710209204687220e-01
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7                                                        1
8                                                        1
9                                                        1
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12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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4                                      6.1264806603482462e+00
5                                      6.1345122754486310e+00
6                                      8.5726816131402173e-01
7                                      8.5516778538872329e-01
8                                      8.6291748257727230e-01
9                                      8.6248762256865619e-01
10                                     8.5731929437091625e-01
11                                     6.1531908538822782e+00
12                                     7.4163487008964211e+00
13                                     7.2320952753005874e-01
14                                     7.2426596450387160e-01
15                                     8.4272059844196545e-01
16                                     8.5798585925114668e-01
17                                     2.8342912025421221e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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3                                     -2.1012705690758260e-01
4                                     -1.2648066034824623e-01
5                                     -1.3451227544863098e-01
6                                      1.4273183868597827e-01
7                                      1.4483221461127671e-01
8                                      1.3708251742272770e-01
9                                      1.3751237743134381e-01
10                                     1.4268070562908375e-01
11                                    -1.5319085388227816e-01
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16                                     1.4201414074885332e-01
17                                     6.5708797457877921e-01
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                                                         0

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3                                      3.9150904743266075e+00
4                                      3.8718557551506994e+00
5                                      3.8810089473860554e+00
6                                      9.6513886952800254e-01
7                                      9.6399422872770058e-01
8                                      9.6990360869464654e-01
9                                      9.7114570172269155e-01
10                                     9.6510925504546874e-01
11                                     3.7491845107083410e+00
12                                     3.3528302336662126e+00
13                                     9.2913773442517678e-01
14                                     9.2904892682896123e-01
15                                     9.6952619195107648e-01
16                                     9.6459553881430415e-01
17                                     6.9152915433159734e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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1                                      3.9274425504101771e+00
2                                      3.5793028323818321e+00
3                                      3.9150904743264405e+00
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7                                      9.6399422872769691e-01
8                                      9.6990360869469394e-01
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14                                     9.2904892682897477e-01
15                                     9.6952619195108891e-01
16                                     9.6459553881430127e-01
17                                     6.9152915433160445e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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$SCF_Energy
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0                                     -1.9671483887825111e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
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0                                                        1
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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.3913839916899997e+02
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$SCF_Timings
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   &INT_FUNC [&Type "Double"]       1.4194999999997293e-02
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$VdW_Correction
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$Single_Point_Data
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12                                     3.8924854624069669e-05
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14                                    -3.9273252402001197e-06
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23                                    -1.3384924175966663e-05
24                                    -3.9916783835551237e-06
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              H      1.094182700385    6.267536742902    1.015683933100
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                                                         0

0                                     -1.9671483960409446e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 588
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671483960409446e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8873257521312112e+01
   &eCorr [&Type "Double"]      -3.8526015516133754e+00
   &eXC [&Type "Double"]      -9.2725859072925488e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 588
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025753699999999e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3922859192400006e+02
$End
$SCF_Timings
   &GeometryIndex 588
   &TOTAL [&Type "Double"]       1.5836176000000000e+01
   &PREP [&Type "Double"]       3.8063840000000000e+00
   &FOCK [&Type "Double"]       1.4147862000000002e+01
   &DENS [&Type "Double"]       9.9394000000000204e-02
   &ETOT [&Type "Double"]       6.7356000000003746e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.7081000000002149e-02
   &DIIS [&Type "Double"]       6.3566000000000678e-02
   &SOSCF [&Type "Double"]       3.0579699999999743e-01
   &XC [&Type "Double"]       3.1595919999999964e+00
   &FOCKSTART [&Type "Double"]       3.3597999999999573e-02
   &SOLV [&Type "Double"]       7.2693799999999875e-01
   &SOLV_INIT [&Type "Double"]       1.3743699999999981e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.6677000000014317e-02
   &INT_DENS [&Type "Double"]       7.9861000000001958e-02
   &INT_DENSIO [&Type "Double"]       4.1025153680000003e+03
   &INT_FUNC [&Type "Double"]       7.0990000000001885e-03
   &INT_POT [&Type "Double"]       7.5840000000013674e-02
   &INT_POTIO [&Type "Double"]       3.1830000000043768e-03
   &INT_SUM [&Type "Double"]       2.3209999999993514e-03
   &SPLITRIJ [&Type "Double"]       7.5811699999999593e-01
   &COSX [&Type "Double"]       8.0264110000000013e+00
$End
$VdW_Correction
   &GeometryIndex 588
   &vdW [&Type "Double"]      -3.3484141499009600e-02
$End
$Single_Point_Data
   &GeometryIndex 588
   &FinalEnergy [&Type "Double"]      -1.9671818801824436e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 588
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.0470602832119829e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.4538845901996373e-05
1                                     -1.3268154957675363e-05
2                                      2.2071536974074634e-06
3                                     -4.3028373442620437e-06
4                                     -1.7296644576083133e-05
5                                     -1.9091395008731857e-05
6                                     -2.8756498579946785e-05
7                                      5.2653516980077399e-05
8                                      2.6119019753635873e-05
9                                     -7.1410471067951406e-06
10                                    -4.5944448245281407e-07
11                                     8.6771001535432670e-06
12                                     1.8173470341802198e-05
13                                    -1.6740868772657010e-06
14                                    -1.3671283251081483e-05
15                                    -7.6055155950655495e-06
16                                     5.6570608551935009e-06
17                                    -1.5021163098062376e-05
18                                    -2.0416413195686206e-06
19                                    -4.1747047528042827e-06
20                                    -3.8809363797229836e-06
21                                     2.3698977984733726e-06
22                                    -1.0459058771270270e-05
23                                    -7.4263346705271511e-06
24                                     3.9629662425779875e-06
25                                    -6.0152463924310375e-07
26                                     7.7636950019256798e-06
27                                     7.7204547346155367e-06
28                                    -1.5832224461940483e-06
29                                    -2.0055857975599878e-06
30                                     2.4026604477975680e-06
31                                    -5.5033898010736532e-06
32                                    -8.5593746421565146e-06
33                                    -4.0594246197555625e-02
34                                     4.5656150546535178e-02
35                                     1.8810292100634837e-02
36                                    -8.7746619495083795e-05
37                                    -2.1975191428955619e-06
38                                     2.3248946060237872e-05
39                                     2.6377223758368776e-06
40                                     8.5551009134057126e-06
41                                     1.0249925737403770e-05
42                                     1.4580887450581811e-05
43                                    -9.0143905875743335e-07
44                                     2.6260893018922329e-05
45                                    -3.1314211415326928e-06
46                                     2.7102889307821705e-05
47                                     3.9772690288371370e-07
48                                     4.0653164302885882e-02
49                                    -4.5724587863055888e-02
50                                    -1.8849094648083899e-02
51                                     4.4498033378197795e-05
52                                     3.2587525435430562e-05
53                                     3.5340957818269655e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 589
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.670269006656    4.136611312835    3.828993191846
              C     -3.385141094095    5.142101416498    3.008311373322
              C     -1.127780399253    3.839446052070    3.410874599676
              C     -1.194944183154    1.508297885357    4.643512303202
              C     -3.475611782270    0.501604641579    5.468381489040
              C     -5.718122598860    1.815948294660    5.063232239142
              H     -7.411159651651    5.158404374363    3.496538569845
              H     -7.496567644981    1.027033497777    5.695372657392
              H     -3.352694479821    6.946007690551    2.038590675631
              H      0.547085634619    0.472017505872    4.939987164705
              H     -3.506808736610   -1.313074968814    6.412512626259
              C      1.337513280531    4.979870064657    2.601350780814
              N      2.612562610781    6.402177449819    4.677351424556
              H      2.866472551610    5.225415811687    6.178488846287
              H      1.423182080252    7.782445139809    5.302790871226
              H      1.097145432063    6.259130288886    1.012303965595
              H      2.832310902368    3.298512878314    1.912977402057
              Cu     5.854721046687    7.936873262092    3.843418457724
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 589
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2792566990167575e-01
1                                     -2.0806535391660752e-01
2                                      1.6251481816061997e-01
3                                     -2.0988159318969579e-01
4                                     -1.2656364868735714e-01
5                                     -1.3444703069686792e-01
6                                      1.4274093175044289e-01
7                                      1.4483249147660304e-01
8                                      1.3707701505447412e-01
9                                      1.3741553048361754e-01
10                                     1.4267382500918724e-01
11                                    -1.5292532557843863e-01
12                                    -4.1643011447465916e-01
13                                     2.7676058035138773e-01
14                                     2.7579870158669495e-01
15                                     1.5706723040608239e-01
16                                     1.4246745274952888e-01
17                                     6.5689015941698869e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 589
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3458675237216955e-01
1                                     -1.1040992531591254e-01
2                                     -1.7124320404933613e-01
3                                     -1.1159030371018996e-01
4                                     -1.3454093935854150e-01
5                                     -1.3342712242865229e-01
6                                      1.5076586685269189e-01
7                                      1.5063855863039988e-01
8                                      1.5296156433027719e-01
9                                      1.5252761608349363e-01
10                                     1.5076395786943242e-01
11                                    -2.3341324699033361e-01
12                                    -1.6944241242842217e-02
13                                     1.9804238419337106e-01
14                                     1.9871129577161672e-01
15                                     1.4822693450008828e-01
16                                     1.7251804039215979e-01
17                                     5.7099951684473993e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 589
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4058924778443076e+00
1                                      1.3897888491317281e+00
2                                      9.7296500900027505e-01
3                                      1.3458206938282340e+00
4                                      9.7595511036185967e-01
5                                      1.3286747839816990e+00
6                                      9.0253103556249237e-01
7                                      1.4139457558168658e+00
8                                      9.7615609884985444e-01
9                                      1.3826465017574847e+00
10                                     9.7323663887464495e-01
11                                     9.6760694448378526e-01
12                                     8.6362180588397064e-01
13                                     9.7858615366787016e-01
14                                     9.6245454725346558e-01
15                                     9.0917864786227398e-01
16                                     9.0714880554158872e-01
17                                     6.4073211422080900e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1279256699016713e+00
1                                      6.2080653539166049e+00
2                                      5.8374851818393791e+00
3                                      6.2098815931896949e+00
4                                      6.1265636486873589e+00
5                                      6.1344470306968670e+00
6                                      8.5725906824955744e-01
7                                      8.5516750852339718e-01
8                                      8.6292298494552566e-01
9                                      8.6258446951638312e-01
10                                     8.5732617499081232e-01
11                                     6.1529253255784440e+00
12                                     7.4164301144746574e+00
13                                     7.2323941964861249e-01
14                                     7.2420129841330505e-01
15                                     8.4293276959391772e-01
16                                     8.5753254725047057e-01
17                                     2.8343109840583022e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2792566990167131e-01
1                                     -2.0806535391660486e-01
2                                      1.6251481816062086e-01
3                                     -2.0988159318969490e-01
4                                     -1.2656364868735892e-01
5                                     -1.3444703069686703e-01
6                                      1.4274093175044256e-01
7                                      1.4483249147660282e-01
8                                      1.3707701505447434e-01
9                                      1.3741553048361688e-01
10                                     1.4267382500918768e-01
11                                    -1.5292532557844396e-01
12                                    -4.1643011447465739e-01
13                                     2.7676058035138751e-01
14                                     2.7579870158669495e-01
15                                     1.5706723040608228e-01
16                                     1.4246745274952943e-01
17                                     6.5689015941697804e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8715671519702228e+00
1                                      3.9270430669525584e+00
2                                      3.5796786578478494e+00
3                                      3.9156606175966155e+00
4                                      3.8718397206962791e+00
5                                      3.8809634470736007e+00
6                                      9.6513905104480990e-01
7                                      9.6399206345333988e-01
8                                      9.6991250137915841e-01
9                                      9.7114520366769042e-01
10                                     9.6511384509683606e-01
11                                     3.7494046925042230e+00
12                                     3.3531862525626135e+00
13                                     9.2914337852676010e-01
14                                     9.2909050055003151e-01
15                                     9.6954668506231034e-01
16                                     9.6463696005917887e-01
17                                     6.9193948802163874e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8715671519700319e+00
1                                      3.9270430669525620e+00
2                                      3.5796786578479391e+00
3                                      3.9156606175966360e+00
4                                      3.8718397206962019e+00
5                                      3.8809634470734542e+00
6                                      9.6513905104475306e-01
7                                      9.6399206345331578e-01
8                                      9.6991250137913798e-01
9                                      9.7114520366770529e-01
10                                     9.6511384509683307e-01
11                                     3.7494046925040578e+00
12                                     3.3531862525625726e+00
13                                     9.2914337852675166e-01
14                                     9.2909050055003473e-01
15                                     9.6954668506229358e-01
16                                     9.6463696005914701e-01
17                                     6.9193948802164584e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 589
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671483812534852e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 589
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671483812534852e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8873301968521048e+01
   &eCorr [&Type "Double"]      -3.8526034213968994e+00
   &eXC [&Type "Double"]      -9.2725905389917941e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 589
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025622400000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3922954595700003e+02
$End
$SCF_Timings
   &GeometryIndex 589
   &TOTAL [&Type "Double"]       9.9685539999999992e+00
   &PREP [&Type "Double"]       3.6322839999999998e+00
   &FOCK [&Type "Double"]       7.6923150000000025e+00
   &DENS [&Type "Double"]       6.3435000000001907e-02
   &ETOT [&Type "Double"]       5.9384999999998023e-02
   &POP [&Type "Double"]       3.0183900000000019e+00
   &TRAFO [&Type "Double"]       4.7103000000001671e-02
   &DIIS [&Type "Double"]       7.0959000000000216e-02
   &SOSCF [&Type "Double"]       2.2950099999999996e-01
   &XC [&Type "Double"]       1.4187040000000026e+00
   &FOCKSTART [&Type "Double"]       2.7533000000000918e-02
   &SOLV [&Type "Double"]       6.9111899999999782e-01
   &SOLV_INIT [&Type "Double"]       1.4480199999999988e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.7410000000006427e-02
   &INT_DENS [&Type "Double"]       8.4512000000006360e-02
   &INT_DENSIO [&Type "Double"]       1.8297932399999997e+03
   &INT_FUNC [&Type "Double"]       7.6000000000053802e-03
   &INT_POT [&Type "Double"]       9.8071999999993054e-02
   &INT_POTIO [&Type "Double"]       2.4299999999977118e-03
   &INT_SUM [&Type "Double"]       1.9110000000006622e-03
   &SPLITRIJ [&Type "Double"]       5.5946399999999885e-01
   &COSX [&Type "Double"]       5.5011600000000005e+00
$End
$VdW_Correction
   &GeometryIndex 589
   &vdW [&Type "Double"]      -3.3484534374392680e-02
$End
$Single_Point_Data
   &GeometryIndex 589
   &FinalEnergy [&Type "Double"]      -1.9671818657878596e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 589
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7167033109887240e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7374474984143980e+01
1                                      1.5391960581146330e+01
2                                     -7.3292527115357398e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4186158648556322e+01
1                                     -1.3490530157586356e+01
2                                      9.1481752085095236e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1883163355876576e+00
1                                      1.9014304235599742e+00
2                                      1.8189224969737838e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 590
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.668871265937    4.136022276630    3.827957871035
              C     -3.383445410319    5.140725399940    3.007141453501
              C     -1.126415865203    3.837683945616    3.410312242310
              C     -1.194214779056    1.506948703160    4.643696255874
              C     -3.475180943848    0.501042770894    5.468700799076
              C     -5.717357724598    1.815768285756    5.062941449627
              H     -7.409500774225    5.158105998737    3.495029152790
              H     -7.496035561647    1.027463852136    5.695188677592
              H     -3.350505997419    6.944311485498    2.036841619581
              H      0.547553577882    0.470365797859    4.940649980918
              H     -3.506871034682   -1.313325190250    6.413414651089
              C      1.339205671190    4.977283398863    2.600625260314
              N      2.614407728639    6.399968955448    4.676273008829
              H      2.867924090132    5.223633460011    6.177811061490
              H      1.425290742075    7.780710213444    5.301168523454
              H      1.099262126885    6.256086031080    1.011145878646
              H      2.809663221110    3.322372434419    1.923976546235
              Cu     5.856986160581    7.933654778771    3.842114205960
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 590
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2787600766956331e-01
1                                     -2.0776720472441390e-01
2                                      1.6142849869032538e-01
3                                     -2.1001746395724918e-01
4                                     -1.2661632726073968e-01
5                                     -1.3454235250692914e-01
6                                      1.4268142375499582e-01
7                                      1.4478578676722309e-01
8                                      1.3700262090531146e-01
9                                      1.3739936073767134e-01
10                                     1.4264068513591455e-01
11                                    -1.5090131730829714e-01
12                                    -4.1710441674337151e-01
13                                     2.7662468077558744e-01
14                                     2.7569620786130855e-01
15                                     1.5621710906674180e-01
16                                     1.4371980883855939e-01
17                                     6.5662890763705306e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 590
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3464430893196067e-01
1                                     -1.1046439493202875e-01
2                                     -1.7046439807952574e-01
3                                     -1.1158956832751254e-01
4                                     -1.3459919670564613e-01
5                                     -1.3351635672918505e-01
6                                      1.5073415962740833e-01
7                                      1.5061892814589806e-01
8                                      1.5292081600898033e-01
9                                      1.5255468816315709e-01
10                                     1.5074552333739144e-01
11                                    -2.3314401909764637e-01
12                                    -1.6610064872398134e-02
13                                     1.9800915929733898e-01
14                                     1.9866920639822194e-01
15                                     1.4843582508627773e-01
16                                     1.7116530547883968e-01
17                                     5.7117869613246341e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 590
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4059514997398834e+00
1                                      1.3897181948989898e+00
2                                      9.7301497355089295e-01
3                                      1.3455947561941113e+00
4                                      9.7602326366155823e-01
5                                      1.3290242395119762e+00
6                                      9.0250914855955633e-01
7                                      1.4135974813426975e+00
8                                      9.7628332909253168e-01
9                                      1.3827508536602064e+00
10                                     9.7325208535996999e-01
11                                     9.6763788712377130e-01
12                                     8.6256573952900972e-01
13                                     9.7865933687079520e-01
14                                     9.6466068389307436e-01
15                                     9.0927663191154262e-01
16                                     9.0749102674125648e-01
17                                     6.4120742002012143e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1278760076695615e+00
1                                      6.2077672047244139e+00
2                                      5.8385715013096764e+00
3                                      6.2100174639572518e+00
4                                      6.1266163272607397e+00
5                                      6.1345423525069265e+00
6                                      8.5731857624500418e-01
7                                      8.5521421323277735e-01
8                                      8.6299737909468821e-01
9                                      8.6260063926232800e-01
10                                     8.5735931486408545e-01
11                                     6.1509013173083025e+00
12                                     7.4171044167433644e+00
13                                     7.2337531922441245e-01
14                                     7.2430379213869189e-01
15                                     8.4378289093325820e-01
16                                     8.5628019116144105e-01
17                                     2.8343371092362961e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2787600766956153e-01
1                                     -2.0776720472441390e-01
2                                      1.6142849869032361e-01
3                                     -2.1001746395725185e-01
4                                     -1.2661632726073968e-01
5                                     -1.3454235250692648e-01
6                                      1.4268142375499582e-01
7                                      1.4478578676722265e-01
8                                      1.3700262090531179e-01
9                                      1.3739936073767200e-01
10                                     1.4264068513591455e-01
11                                    -1.5090131730830247e-01
12                                    -4.1710441674336440e-01
13                                     2.7662468077558755e-01
14                                     2.7569620786130811e-01
15                                     1.5621710906674180e-01
16                                     1.4371980883855895e-01
17                                     6.5662890763703885e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8714894557365866e+00
1                                      3.9262242731183425e+00
2                                      3.5797440411068884e+00
3                                      3.9151863350636447e+00
4                                      3.8715469898946751e+00
5                                      3.8809991083385453e+00
6                                      9.6514424644599073e-01
7                                      9.6400237249582232e-01
8                                      9.6988214683181484e-01
9                                      9.7095406093080872e-01
10                                     9.6511791116504286e-01
11                                     3.7498032047968657e+00
12                                     3.3528212915718676e+00
13                                     9.2922958763485530e-01
14                                     9.2913901862493975e-01
15                                     9.6972827550196139e-01
16                                     9.6485719583579876e-01
17                                     6.9228115294897208e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8714894557368282e+00
1                                      3.9262242731183852e+00
2                                      3.5797440411068919e+00
3                                      3.9151863350636447e+00
4                                      3.8715469898945081e+00
5                                      3.8809991083382558e+00
6                                      9.6514424644603469e-01
7                                      9.6400237249581444e-01
8                                      9.6988214683177121e-01
9                                      9.7095406093080239e-01
10                                     9.6511791116500856e-01
11                                     3.7498032047968701e+00
12                                     3.3528212915717734e+00
13                                     9.2922958763484975e-01
14                                     9.2913901862493886e-01
15                                     9.6972827550197893e-01
16                                     9.6485719583580498e-01
17                                     6.9228115294898629e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 590
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671507182032708e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 590
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671507182032708e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8877662331797254e+01
   &eCorr [&Type "Double"]      -3.8528876800229170e+00
   &eXC [&Type "Double"]      -9.2730550011820171e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 590
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0027472300000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3878388928300001e+02
$End
$SCF_Timings
   &GeometryIndex 590
   &TOTAL [&Type "Double"]       1.4178360000000000e+01
   &PREP [&Type "Double"]       3.7236270000000000e+00
   &FOCK [&Type "Double"]       1.1901775000000001e+01
   &DENS [&Type "Double"]       1.9369599999999920e-01
   &ETOT [&Type "Double"]       1.1879299999999660e-01
   &POP [&Type "Double"]       2.9011630000000004e+00
   &TRAFO [&Type "Double"]       1.1305100000000134e-01
   &DIIS [&Type "Double"]       2.8502099999999864e-01
   &SOSCF [&Type "Double"]       4.2711999999999950e-01
   &XC [&Type "Double"]       2.9365180000000031e+00
   &FOCKSTART [&Type "Double"]       4.9910999999999817e-02
   &SOLV [&Type "Double"]       1.2949370000000018e+00
   &SOLV_INIT [&Type "Double"]       1.4730900000000036e-01
   &INT_PREP [&Type "Double"]       4.0000000005591119e-06
   &INT_BF [&Type "Double"]       1.6353799999998486e-01
   &INT_DENS [&Type "Double"]       1.4137699999998343e-01
   &INT_DENSIO [&Type "Double"]       4.6241238450000001e+03
   &INT_FUNC [&Type "Double"]       1.4804999999989299e-02
   &INT_POT [&Type "Double"]       1.2287400000000837e-01
   &INT_POTIO [&Type "Double"]       2.1087000000010292e-02
   &INT_SUM [&Type "Double"]       4.7746000000000066e-02
   &SPLITRIJ [&Type "Double"]       1.0566910000000003e+00
   &COSX [&Type "Double"]       6.9884959999999978e+00
$End
$VdW_Correction
   &GeometryIndex 590
   &vdW [&Type "Double"]      -3.3488309803823273e-02
$End
$Single_Point_Data
   &GeometryIndex 590
   &FinalEnergy [&Type "Double"]      -1.9671842065130745e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 590
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.4032494002478961e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2404620858783044e-06
1                                     -3.4053200189782822e-05
2                                      2.7350615748257186e-05
3                                      5.1887305265091010e-05
4                                      5.5027927577644360e-05
5                                     -8.5156216103088192e-05
6                                      3.2405145988107089e-04
7                                     -2.3521696529749917e-04
8                                     -5.3171123308538059e-05
9                                     -6.0343471952502335e-05
10                                    -3.3553432496602139e-05
11                                     6.9923300690915649e-05
12                                     3.8223431379530231e-05
13                                     1.2611032050227860e-05
14                                    -1.1502674424042694e-06
15                                    -1.5303031170380010e-05
16                                     1.8853458400634716e-05
17                                    -1.9557229429708931e-05
18                                     7.9999772999158150e-06
19                                    -4.8984662219628706e-07
20                                    -6.7723053156693486e-06
21                                     2.2950597012686997e-06
22                                    -1.0168185774231639e-05
23                                    -1.4069510246303600e-05
24                                    -5.0982125603414368e-06
25                                     2.1929141875752858e-06
26                                     1.1077626363378715e-06
27                                    -6.3103651313722257e-06
28                                     1.1154574768885842e-05
29                                    -2.7283377003552728e-05
30                                     3.6338079192903920e-06
31                                    -4.6499609972880016e-06
32                                    -1.2257828282920632e-05
33                                    -3.8027668184805227e-02
34                                     4.2821577894676964e-02
35                                     1.7653955231852588e-02
36                                     6.1770489171637821e-05
37                                    -3.8590526983114086e-04
38                                    -1.9254700873063449e-04
39                                     1.8955835418332572e-06
40                                     1.0210837852300532e-05
41                                     7.5003645666952927e-06
42                                    -8.0826550894898155e-05
43                                     2.2086509443173836e-05
44                                    -1.9911037204214921e-05
45                                     2.1048065188550560e-04
46                                    -2.0938834837041088e-04
47                                    -5.8349293102172327e-05
48                                     3.7436264285564916e-02
49                                    -4.2072036493543262e-02
50                                    -1.7262429007466513e-02
51                                     5.8287935250035477e-05
52                                     3.1746553493481873e-05
53                                    -7.1831503233298359e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 591
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.668097202799    4.137121740716    3.829556319805
              C     -3.382331230751    5.141216788545    3.008973238276
              C     -1.125813646466    3.836771441056    3.410613941576
              C     -1.194544657749    1.505257765124    4.642406429351
              C     -3.475865498997    0.499900876619    5.467261541745
              C     -5.717449916609    1.816050445317    5.063024765385
              H     -7.408316228361    5.160295756671    3.497754055380
              H     -7.496356679874    1.028292939331    5.695321904561
              H     -3.348715116020    6.945360538795    2.039742568871
              H      0.546792141344    0.467629089246    4.938542212185
              H     -3.508226523738   -1.315026797048    6.410887671365
              C      1.341110696231    4.974398023468    2.600171966474
              N      2.613171395102    6.402031431966    4.675496628757
              H      2.866361807767    5.228089981998    6.178973377336
              H      1.422472652409    7.782558498275    5.297453156279
              H      1.100179502273    6.252520112172    1.009906018412
              H      2.812422912362    3.318980884207    1.926626387978
              Cu     5.855099555436    7.937373081554    3.842276454584
$End
$SCF_Energy
   &GeometryIndex 591
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671507016934493e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 591
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671507016934493e+03  "No Van der Waals correction"
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$VdW_Correction
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9                                                        4                           6                           5                           6
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13                                                      11                           6                          15                           1
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
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   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2784994918646042e-01
1                                     -2.0807586430901193e-01
2                                      1.6131451882320214e-01
3                                     -2.0985783682073755e-01
4                                     -1.2662886812831431e-01
5                                     -1.3452612044329015e-01
6                                      1.4270190482040146e-01
7                                      1.4478679664684535e-01
8                                      1.3700333971658973e-01
9                                      1.3729609200452397e-01
10                                     1.4263994098502597e-01
11                                    -1.5056063724210755e-01
12                                    -4.1718616737589187e-01
13                                     2.7659375850568801e-01
14                                     2.7575489752891791e-01
15                                     1.5601099652830719e-01
16                                     1.4415255474095345e-01
17                                     6.5643064320548916e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8713503032994252e+00
1                                      3.9259580393629516e+00
2                                      3.5800960828963166e+00
3                                      3.9157648595642236e+00
4                                      3.8715261853657772e+00
5                                      3.8809883685966309e+00
6                                      9.6514475582342940e-01
7                                      9.6400153552948242e-01
8                                      9.6989851044035447e-01
9                                      9.7096724729396200e-01
10                                     9.6511465935239482e-01
11                                     3.7500280954645877e+00
12                                     3.3531747578675617e+00
13                                     9.2923530491980355e-01
14                                     9.2918815734940230e-01
15                                     9.6974154437220161e-01
16                                     9.6490905805045268e-01
17                                     6.9268986227443463e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8713503032993017e+00
1                                      3.9259580393630626e+00
2                                      3.5800960828964028e+00
3                                      3.9157648595639927e+00
4                                      3.8715261853656813e+00
5                                      3.8809883685964515e+00
6                                      9.6514475582339943e-01
7                                      9.6400153552943635e-01
8                                      9.6989851044039543e-01
9                                      9.7096724729389317e-01
10                                     9.6511465935236251e-01
11                                     3.7500280954646605e+00
12                                     3.3531747578676274e+00
13                                     9.2923530491980655e-01
14                                     9.2918815734941940e-01
15                                     9.6974154437220195e-01
16                                     9.6490905805048588e-01
17                                     6.9268986227457674e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 593
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671507074155700e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 593
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671507074155700e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8877240518514796e+01
   &eCorr [&Type "Double"]      -3.8528534755661319e+00
   &eXC [&Type "Double"]      -9.2730093994080931e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 593
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025983900000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3886504440800002e+02
$End
$SCF_Timings
   &GeometryIndex 593
   &TOTAL [&Type "Double"]       1.8871502000000000e+01
   &PREP [&Type "Double"]       3.7517079999999998e+00
   &FOCK [&Type "Double"]       1.1362727999999995e+01
   &DENS [&Type "Double"]       6.7779999999999063e-02
   &ETOT [&Type "Double"]       4.9304000000001125e-02
   &POP [&Type "Double"]       3.1760460000000030e+00
   &TRAFO [&Type "Double"]       5.5754000000000303e-02
   &DIIS [&Type "Double"]       7.2411000000000669e-02
   &SOSCF [&Type "Double"]       2.8520719999999979e+00
   &XC [&Type "Double"]       6.0402250000000013e+00
   &FOCKSTART [&Type "Double"]       2.8368999999999200e-02
   &SOLV [&Type "Double"]       6.8269100000000016e-01
   &SOLV_INIT [&Type "Double"]       1.5911100000000022e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.0456000000021177e-02
   &INT_DENS [&Type "Double"]       7.6529000000012282e-02
   &INT_DENSIO [&Type "Double"]       3.1366011780000003e+03
   &INT_FUNC [&Type "Double"]       7.1749999999966008e-03
   &INT_POT [&Type "Double"]       7.1796999999996558e-02
   &INT_POTIO [&Type "Double"]       2.2650000000012938e-03
   &INT_SUM [&Type "Double"]       2.2400000000022402e-03
   &SPLITRIJ [&Type "Double"]       5.4423000000000066e-01
   &COSX [&Type "Double"]       6.2695130000000017e+00
$End
$VdW_Correction
   &GeometryIndex 593
   &vdW [&Type "Double"]      -3.3487481824293439e-02
$End
$Single_Point_Data
   &GeometryIndex 593
   &FinalEnergy [&Type "Double"]      -1.9671841948973943e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 593
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7181405143959090e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7376093196122707e+01
1                                      1.5400767300829800e+01
2                                     -7.4439893093383058e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4185440658667773e+01
1                                     -1.3499962075423946e+01
2                                      9.2116081906151681e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1906525374549339e+00
1                                      1.9008052254058541e+00
2                                      1.7676188812768623e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 594
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.664584831795    4.139066283335    3.832717571634
              C     -3.378064109652    5.140739155184    3.011531800507
              C     -1.123160443593    3.832644849031    3.409998502451
              C     -1.194333559581    1.499753281655    4.638967856308
              C     -3.476568616875    0.496508098560    5.464196265215
              C     -5.716454656750    1.816395501595    5.063250190558
              H     -7.403577203341    5.165117557267    3.503425755352
              H     -7.496084280565    1.030436684790    5.695754406369
              H     -3.342617059280    6.945939916956    2.044243382286
              H      0.545711059773    0.459417239829    4.933054695955
              H     -3.510855196884   -1.319538525024    6.405599562468
              C      1.345731240459    4.967063765441    2.599348820700
              N      2.611625580981    6.404791666027    4.672511908753
              H      2.861830154629    5.237022869867    6.181320899998
              H      1.418346855740    7.786892934917    5.285689669593
              H      1.105318696956    6.240856292564    1.005402383864
              H      2.795328539693    3.336754366042    1.946635728179
              Cu     5.854301791645    7.938960659976    3.841339238130
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 594
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2778900256193548e-01
1                                     -2.0774711440951954e-01
2                                      1.6023038135001322e-01
3                                     -2.1000776032028146e-01
4                                     -1.2662484827729603e-01
5                                     -1.3464115985201275e-01
6                                      1.4264157040583847e-01
7                                      1.4474327893766081e-01
8                                      1.3693090929500218e-01
9                                      1.3728687540528117e-01
10                                     1.4260992354149904e-01
11                                    -1.4845429961815437e-01
12                                    -4.1785231906614761e-01
13                                     2.7646099739577112e-01
14                                     2.7566553825920104e-01
15                                     1.5517853051592756e-01
16                                     1.4519059933410539e-01
17                                     6.5617789966454154e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 594
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3469682938650696e-01
1                                     -1.1062483413023383e-01
2                                     -1.6958898790583277e-01
3                                     -1.1160563816544489e-01
4                                     -1.3466458445916274e-01
5                                     -1.3361045579297492e-01
6                                      1.5070958847035743e-01
7                                      1.5059881968896138e-01
8                                      1.5288670089825218e-01
9                                      1.5257650630128183e-01
10                                     1.5072140062066774e-01
11                                    -2.3206138655672515e-01
12                                    -1.6475452656752765e-02
13                                     1.9794485712440602e-01
14                                     1.9852768976049573e-01
15                                     1.4870083888797037e-01
16                                     1.6947023544824757e-01
17                                     5.7119153185252003e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 594
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4062060136017041e+00
1                                      1.3892809375365767e+00
2                                      9.7304355925311981e-01
3                                      1.3448689133851617e+00
4                                      9.7614102524435487e-01
5                                      1.3301261628536887e+00
6                                      9.0246248392554951e-01
7                                      1.4128780154346612e+00
8                                      9.7642716396275764e-01
9                                      1.3831934494026150e+00
10                                     9.7326213297345121e-01
11                                     9.6765819928923535e-01
12                                     8.6157449651805706e-01
13                                     9.7876086609796331e-01
14                                     9.6670786751090243e-01
15                                     9.0936860865292513e-01
16                                     9.0787117907338077e-01
17                                     6.4195786034396263e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1277890025619417e+00
1                                      6.2077471144095195e+00
2                                      5.8397696186499894e+00
3                                      6.2100077603202779e+00
4                                      6.1266248482772951e+00
5                                      6.1346411598520172e+00
6                                      8.5735842959416120e-01
7                                      8.5525672106233896e-01
8                                      8.6306909070499782e-01
9                                      8.6271312459471872e-01
10                                     8.5739007645850118e-01
11                                     6.1484542996181544e+00
12                                     7.4178523190661512e+00
13                                     7.2353900260422921e-01
14                                     7.2433446174079963e-01
15                                     8.4482146948407233e-01
16                                     8.5480940066589439e-01
17                                     2.8343822100335451e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
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9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2778900256194170e-01
1                                     -2.0774711440951954e-01
2                                      1.6023038135001055e-01
3                                     -2.1000776032027790e-01
4                                     -1.2662484827729514e-01
5                                     -1.3464115985201719e-01
6                                      1.4264157040583880e-01
7                                      1.4474327893766104e-01
8                                      1.3693090929500218e-01
9                                      1.3728687540528128e-01
10                                     1.4260992354149882e-01
11                                    -1.4845429961815437e-01
12                                    -4.1785231906615117e-01
13                                     2.7646099739577079e-01
14                                     2.7566553825920037e-01
15                                     1.5517853051592767e-01
16                                     1.4519059933410561e-01
17                                     6.5617789966454865e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8712113243259445e+00
1                                      3.9250612771102471e+00
2                                      3.5801353569606444e+00
3                                      3.9152420561651091e+00
4                                      3.8712555422969572e+00
5                                      3.8810234133024553e+00
6                                      9.6515113238609507e-01
7                                      9.6401215780676330e-01
8                                      9.6986449584628953e-01
9                                      9.7077705824333504e-01
10                                     9.6511487149044317e-01
11                                     3.7503820623035384e+00
12                                     3.3528067897095610e+00
13                                     9.2932275593155311e-01
14                                     9.2923031473155704e-01
15                                     9.6991626624631455e-01
16                                     9.6526710544282412e-01
17                                     6.9302410015595939e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8712113243262394e+00
1                                      3.9250612771105269e+00
2                                      3.5801353569608807e+00
3                                      3.9152420561651162e+00
4                                      3.8712555422969261e+00
5                                      3.8810234133027057e+00
6                                      9.6515113238613082e-01
7                                      9.6401215780678928e-01
8                                      9.6986449584629320e-01
9                                      9.7077705824330873e-01
10                                     9.6511487149039132e-01
11                                     3.7503820623036237e+00
12                                     3.3528067897094900e+00
13                                     9.2932275593154512e-01
14                                     9.2923031473155637e-01
15                                     9.6991626624632421e-01
16                                     9.6526710544283401e-01
17                                     6.9302410015590965e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 594
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671528393500851e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 594
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671528393500851e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8881737294610403e+01
   &eCorr [&Type "Double"]      -3.8531405919299404e+00
   &eXC [&Type "Double"]      -9.2734877886540346e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 594
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 597
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
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7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2777673903537412e-01
1                                     -2.0801918250125429e-01
2                                      1.6004748602994301e-01
3                                     -2.0970700156288480e-01
4                                     -1.2673566007371306e-01
5                                     -1.3458054558281951e-01
6                                      1.4266567378626116e-01
7                                      1.4474757013783601e-01
8                                      1.3693038199351881e-01
9                                      1.3719158711626922e-01
10                                     1.4259780337704153e-01
11                                    -1.4814199012278095e-01
12                                    -4.1793457597630823e-01
13                                     2.7643258588078168e-01
14                                     2.7571954534182197e-01
15                                     1.5498971917498339e-01
16                                     1.4558585010026115e-01
17                                     6.5598749191691752e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 597
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3469570128769437e-01
1                                     -1.1073577480455388e-01
2                                     -1.6954219987433294e-01
3                                     -1.1162742265946513e-01
4                                     -1.3467395708074470e-01
5                                     -1.3362055935513517e-01
6                                      1.5071565329843284e-01
7                                      1.5059714109234501e-01
8                                      1.5289224648503374e-01
9                                      1.5257015799503726e-01
10                                     1.5071510858376380e-01
11                                    -2.3146822817289170e-01
12                                    -1.6708884799514045e-02
13                                     1.9791146869985365e-01
14                                     1.9841550551773179e-01
15                                     1.4873225338536467e-01
16                                     1.6950207804384898e-01
17                                     5.7102111493335883e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 597
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4064121630637700e+00
1                                      1.3890143164764310e+00
2                                      9.7302480737022923e-01
3                                      1.3443381357514195e+00
4                                      9.7620333526290670e-01
5                                      1.3308850655698425e+00
6                                      9.0244378251204305e-01
7                                      1.4124719501020664e+00
8                                      9.7644557127341081e-01
9                                      1.3834906719068953e+00
10                                     9.7328333442108084e-01
11                                     9.6764602581978865e-01
12                                     8.6162560158998913e-01
13                                     9.7879967755681896e-01
14                                     9.6651868776539618e-01
15                                     9.0936620116930400e-01
16                                     9.0792432922574307e-01
17                                     6.4223598202955912e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1277767390353723e+00
1                                      6.2080191825012543e+00
2                                      5.8399525139700605e+00
3                                      6.2097070015628848e+00
4                                      6.1267356600737166e+00
5                                      6.1345805455828160e+00
6                                      8.5733432621373895e-01
7                                      8.5525242986216354e-01
8                                      8.6306961800648185e-01
9                                      8.6280841288373056e-01
10                                     8.5740219662295858e-01
11                                     6.1481419901227845e+00
12                                     7.4179345759763144e+00
13                                     7.2356741411921888e-01
14                                     7.2428045465817825e-01
15                                     8.4501028082501639e-01
16                                     8.5441414989973885e-01
17                                     2.8344012508083086e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2777673903537234e-01
1                                     -2.0801918250125429e-01
2                                      1.6004748602993946e-01
3                                     -2.0970700156288480e-01
4                                     -1.2673566007371662e-01
5                                     -1.3458054558281596e-01
6                                      1.4266567378626105e-01
7                                      1.4474757013783646e-01
8                                      1.3693038199351815e-01
9                                      1.3719158711626944e-01
10                                     1.4259780337704142e-01
11                                    -1.4814199012278451e-01
12                                    -4.1793457597631445e-01
13                                     2.7643258588078112e-01
14                                     2.7571954534182175e-01
15                                     1.5498971917498361e-01
16                                     1.4558585010026115e-01
17                                     6.5598749191691397e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8711852235915245e+00
1                                      3.9246326871395318e+00
2                                      3.5804574959114248e+00
3                                      3.9157493798779832e+00
4                                      3.8712826500365090e+00
5                                      3.8809843803647031e+00
6                                      9.6514477815497546e-01
7                                      9.6400617670426592e-01
8                                      9.6988085636642962e-01
9                                      9.7077776634879087e-01
10                                     9.6511973815813479e-01
11                                     3.7505795015997894e+00
12                                     3.3531491943247804e+00
13                                     9.2932519330136942e-01
14                                     9.2928271986062749e-01
15                                     9.6991979261637196e-01
16                                     9.6532581069889645e-01
17                                     6.9342748457229675e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8711852235911657e+00
1                                      3.9246326871392361e+00
2                                      3.5804574959113014e+00
3                                      3.9157493798780267e+00
4                                      3.8712826500365809e+00
5                                      3.8809843803645485e+00
6                                      9.6514477815494959e-01
7                                      9.6400617670425159e-01
8                                      9.6988085636640287e-01
9                                      9.7077776634881185e-01
10                                     9.6511973815812424e-01
11                                     3.7505795015997201e+00
12                                     3.3531491943247964e+00
13                                     9.2932519330138419e-01
14                                     9.2928271986061683e-01
15                                     9.6991979261637651e-01
16                                     9.6532581069889822e-01
17                                     6.9342748457223990e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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7                                      0.0000000000000000e+00
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10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 597
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671528273215529e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 597
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671528273215529e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8881329077616130e+01
   &eCorr [&Type "Double"]      -3.8531075496651668e+00
   &eXC [&Type "Double"]      -9.2734436627281298e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 597
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026345300000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3849969878700006e+02
$End
$SCF_Timings
   &GeometryIndex 597
   &TOTAL [&Type "Double"]       8.4164159999999981e+00
   &PREP [&Type "Double"]       4.0283280000000001e+00
   &FOCK [&Type "Double"]       6.7208029999999992e+00
   &DENS [&Type "Double"]       9.2233000000000231e-02
   &ETOT [&Type "Double"]       5.7392000000000998e-02
   &POP [&Type "Double"]       2.4241440000000001e+00
   &TRAFO [&Type "Double"]       5.9488999999999237e-02
   &DIIS [&Type "Double"]       8.2768999999999870e-02
   &SOSCF [&Type "Double"]       2.3555600000000165e-01
   &XC [&Type "Double"]       1.4935639999999983e+00
   &FOCKSTART [&Type "Double"]       2.9924999999997759e-02
   &SOLV [&Type "Double"]       6.2621500000000108e-01
   &SOLV_INIT [&Type "Double"]       1.2735299999999983e-01
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       7.3944000000000898e-02
   &INT_DENS [&Type "Double"]       7.5765999999999778e-02
   &INT_DENSIO [&Type "Double"]       1.7526431239999999e+03
   &INT_FUNC [&Type "Double"]       6.5589999999726700e-03
   &INT_POT [&Type "Double"]       8.2647999999996280e-02
   &INT_POTIO [&Type "Double"]       6.4800000000131419e-03
   &INT_SUM [&Type "Double"]       3.0539999999996681e-03
   &SPLITRIJ [&Type "Double"]       5.8759199999999989e-01
   &COSX [&Type "Double"]       4.7269489999999994e+00
$End
$VdW_Correction
   &GeometryIndex 597
   &vdW [&Type "Double"]      -3.3493044778888370e-02
$End
$Single_Point_Data
   &GeometryIndex 597
   &FinalEnergy [&Type "Double"]      -1.9671863203663318e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 597
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7193309569952167e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7376647742888263e+01
1                                      1.5410396942760633e+01
2                                     -7.5540071488974658e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4184214565959742e+01
1                                     -1.3509811675978687e+01
2                                      9.2735658771886964e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1924331769285210e+00
1                                      1.9005852667819454e+00
2                                      1.7195587282912306e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 598
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.660153194417    4.142211791573    3.837657959633
              C     -3.372519539248    5.140748078758    3.016054699865
              C     -1.119823434266    3.827443803807    3.409682854150
              C     -1.194469397520    1.492349102689    4.634101622900
              C     -3.478007118018    0.491843852029    5.459533156509
              C     -5.715510597546    1.817058252182    5.063577172409
              H     -7.397439283623    5.172377634594    3.512194688599
              H     -7.496114791932    1.033535481725    5.696372027422
              H     -3.334472155903    6.947620521801    2.051906137551
              H      0.543793003276    0.448174591972    4.925238529937
              H     -3.514993093292   -1.325927793253    6.397510350051
              C      1.352326366563    4.956687533143    2.598231919947
              N      2.608634515318    6.409807977185    4.668666514045
              H      2.855299974998    5.250904346373    6.184922579115
              H      1.411111164569    7.793262396058    5.269694919314
              H      1.111616716955    6.225135604798    0.999552562777
              H      2.781162303334    3.351163617436    1.969503534645
              Cu     5.851452522313    7.944425805142    3.840587409450
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 598
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2768979460449970e-01
1                                     -2.0774409436008501e-01
2                                      1.5903503199816171e-01
3                                     -2.0991862270888806e-01
4                                     -1.2669639885961903e-01
5                                     -1.3467045703254765e-01
6                                      1.4260133817363796e-01
7                                      1.4469857975793943e-01
8                                      1.3685096678152031e-01
9                                      1.3716454654584920e-01
10                                     1.4255994107083803e-01
11                                    -1.4592491548286013e-01
12                                    -4.1857365573568117e-01
13                                     2.7630245457642411e-01
14                                     2.7564256671966314e-01
15                                     1.5418594361199722e-01
16                                     1.4643783948385503e-01
17                                     6.5573873006440664e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 598
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3474663597197267e-01
1                                     -1.1077222149191357e-01
2                                     -1.6867259045446215e-01
3                                     -1.1160637337165991e-01
4                                     -1.3472419060155172e-01
5                                     -1.3369834818074544e-01
6                                      1.5068702857971361e-01
7                                      1.5058014382931229e-01
8                                      1.5285504354482149e-01
9                                      1.5260031511441163e-01
10                                     1.5069903048814182e-01
11                                    -2.3073664876189248e-01
12                                    -1.6299356411892063e-02
13                                     1.9788598808916302e-01
14                                     1.9839209221772047e-01
15                                     1.4899906091117610e-01
16                                     1.6734685927116266e-01
17                                     5.7121080320057871e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 598
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4063931990809064e+00
1                                      1.3888618569639382e+00
2                                      9.7310015067593036e-01
3                                      1.3440014264886750e+00
4                                      9.7630859526086056e-01
5                                      1.3312084674066176e+00
6                                      9.0256052754505001e-01
7                                      1.4120515621973080e+00
8                                      9.7660915023023698e-01
9                                      1.3835264362991853e+00
10                                     9.7332843198118146e-01
11                                     9.6769775969097349e-01
12                                     8.6056220683851115e-01
13                                     9.7883677970105232e-01
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16                                     9.0823482026608371e-01
17                                     6.4269361387294732e-01
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                                                         0

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3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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4                                      6.1266963988596199e+00
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6                                      8.5739866182636226e-01
7                                      8.5530142024206046e-01
8                                      8.6314903321848002e-01
9                                      8.6283545345415069e-01
10                                     8.5744005892916175e-01
11                                     6.1459249154828628e+00
12                                     7.4185736557356812e+00
13                                     7.2369754542357634e-01
14                                     7.2435743328033697e-01
15                                     8.4581405638800322e-01
16                                     8.5356216051614509e-01
17                                     2.8344261269935600e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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3                                     -2.0991862270888628e-01
4                                     -1.2669639885961992e-01
5                                     -1.3467045703254765e-01
6                                      1.4260133817363774e-01
7                                      1.4469857975793954e-01
8                                      1.3685096678151998e-01
9                                      1.3716454654584931e-01
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15                                     1.5418594361199678e-01
16                                     1.4643783948385491e-01
17                                     6.5573873006439953e-01
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                                                         0

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3                                      3.9151572579673264e+00
4                                      3.8708359104894861e+00
5                                      3.8809501931641393e+00
6                                      9.6515152595240961e-01
7                                      9.6401434340305803e-01
8                                      9.6984978030726221e-01
9                                      9.7060968293674255e-01
10                                     9.6511899349015906e-01
11                                     3.7509718846433655e+00
12                                     3.3527813966981270e+00
13                                     9.2941346457544105e-01
14                                     9.2931743962673496e-01
15                                     9.7008443493451268e-01
16                                     9.6581175861396440e-01
17                                     6.9375617274260293e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8709369253301897e+00
1                                      3.9236883420381483e+00
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3                                      3.9151572579673140e+00
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9                                      9.7060968293677763e-01
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12                                     3.3527813966980187e+00
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14                                     9.2931743962672608e-01
15                                     9.7008443493452245e-01
16                                     9.6581175861395774e-01
17                                     6.9375617274257451e-01
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   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
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0                                                        1
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$DFT_Energy
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$SCF_Timings
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   &INT_POT [&Type "Double"]       1.2741899999998907e-01
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$VdW_Correction
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$Single_Point_Data
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9                                     -6.1388969541521668e-05
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12                                     3.7251239070658831e-05
13                                     1.2217752826761022e-05
14                                    -1.8689535283446918e-06
15                                    -1.6211374070995504e-05
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17                                    -1.9017309374938819e-05
18                                     7.9519744213755301e-06
19                                    -8.4583874037025752e-07
20                                    -7.8861343070922544e-06
21                                     1.6343648502170735e-06
22                                    -9.6143340723435798e-06
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24                                    -3.1706477601799253e-06
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51                                     5.5557580767877498e-05
52                                     2.9509241886213795e-05
53                                    -4.4656850755405049e-06
   &Method [&Type "String"] "SCF"
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              H      1.408394264810    7.795193621010    5.265890556183
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$SCF_Energy
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0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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   &Method [&Type "String"] "SCF"
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671547287294761e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8885520780302315e+01
   &eCorr [&Type "Double"]      -3.8533633139074039e+00
   &eXC [&Type "Double"]      -9.2738884094209723e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 600
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026879499999999e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3815853241499997e+02
$End
$SCF_Timings
   &GeometryIndex 600
   &TOTAL [&Type "Double"]       1.6459263000000000e+01
   &PREP [&Type "Double"]       3.8080379999999998e+00
   &FOCK [&Type "Double"]       1.3769858999999999e+01
   &DENS [&Type "Double"]       1.0865000000000080e-01
   &ETOT [&Type "Double"]       9.6621599999999841e-01
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       6.3578999999997166e-02
   &DIIS [&Type "Double"]       6.0311000000000448e-02
   &SOSCF [&Type "Double"]       3.1830999999999943e-01
   &XC [&Type "Double"]       6.6807209999999975e+00
   &FOCKSTART [&Type "Double"]       3.8625999999999827e-02
   &SOLV [&Type "Double"]       8.0462100000000447e-01
   &SOLV_INIT [&Type "Double"]       1.1761199999999983e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.3846999999994445e-02
   &INT_DENS [&Type "Double"]       7.0011000000002710e-02
   &INT_DENSIO [&Type "Double"]       3.6818692099999998e+03
   &INT_FUNC [&Type "Double"]       7.3079999999920986e-03
   &INT_POT [&Type "Double"]       6.5915000000009272e-02
   &INT_POTIO [&Type "Double"]       4.4560000000153366e-03
   &INT_SUM [&Type "Double"]       2.6970000000003935e-03
   &SPLITRIJ [&Type "Double"]       8.8548799999999783e-01
   &COSX [&Type "Double"]       5.9337269999999958e+00
$End
$VdW_Correction
   &GeometryIndex 600
   &vdW [&Type "Double"]      -3.3499917469138905e-02
$End
$Single_Point_Data
   &GeometryIndex 600
   &FinalEnergy [&Type "Double"]      -1.9671882286469452e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 600
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.5960293012379684e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2394390104976632e-05
1                                     -1.0583824777542504e-05
2                                      1.0538512799861507e-06
3                                     -7.3550765413713448e-06
4                                     -2.2521295857156939e-05
5                                     -2.1908607376439895e-05
6                                     -4.0549375060832429e-05
7                                      6.3731312311222704e-05
8                                      2.5505678076326622e-05
9                                     -4.1105584892083436e-06
10                                    -1.4709143752893498e-06
11                                     9.6512298451207799e-06
12                                     1.7326684142287326e-05
13                                    -2.3059353149487813e-06
14                                    -1.3316752479759227e-05
15                                    -8.9505331210089009e-06
16                                     6.3315035136970088e-06
17                                    -1.6568737570935989e-05
18                                    -2.4787617237528523e-06
19                                    -2.6808234284907248e-06
20                                    -5.2469839800504923e-06
21                                     1.1811348853570081e-06
22                                    -9.4614794716228154e-06
23                                    -8.7410330621261466e-06
24                                     5.6421793630998234e-06
25                                     9.9901332873563896e-07
26                                     7.7811692539153253e-06
27                                     6.5708207076472277e-06
28                                    -2.4178101161230568e-06
29                                    -7.1053679422285318e-07
30                                     1.0908984353138515e-06
31                                    -5.2562294555380984e-06
32                                    -8.8583598883313101e-06
33                                    -2.9775945293725570e-02
34                                     3.3413274351851492e-02
35                                     1.2900652947266481e-02
36                                    -9.4686285278303660e-05
37                                     1.6117056095649672e-06
38                                     2.4375577424658147e-05
39                                     4.7262197894693751e-06
40                                     7.2540373271671229e-06
41                                     1.1461349700290797e-05
42                                     1.7587243935334557e-05
43                                     1.2494042712969276e-06
44                                     2.8494028415787710e-05
45                                    -9.1067780934413396e-06
46                                     3.3918525333849226e-05
47                                     2.3477215307128726e-06
48                                     2.9858307758773905e-02
49                                    -3.3499794107322421e-02
50                                    -1.2942214073313234e-02
51                                     4.3144082497883368e-05
52                                     2.8122402658072791e-05
53                                     6.2414198350415251e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 601
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.657000455883    4.146023937171    3.843779623041
              C     -3.368534500122    5.142120942319    3.021855031140
              C     -1.117781087412    3.823872698119    3.409910770861
              C     -1.195353134681    1.486120297816    4.628903887375
              C     -3.479934039219    0.487639112967    5.454397786651
              C     -5.715313381985    1.817932668054    5.064213970961
              H     -7.392777640263    5.180131211500    3.522761794059
              H     -7.496678675245    1.036314373124    5.697238469588
              H     -3.328320473655    6.951026792977    2.061533850009
              H      0.541337391222    0.438322563987    4.916510366632
              H     -3.519204350560   -1.332205847816    6.388262290000
              C      1.357266903968    4.948804633844    2.597942158120
              N      2.603609246843    6.417219571099    4.665755449908
              H      2.846911535249    5.267022001908    6.189216989813
              H      1.401541295753    7.801567435715    5.254802387988
              H      1.115998670300    6.212038585798    0.994708527062
              H      2.789912076330    3.341669645250    1.982130905269
              Cu     5.846214580922    7.953201974179    3.841064379844
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 601
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2771082635606312e-01
1                                     -2.0797621557435786e-01
2                                      1.5883454134777786e-01
3                                     -2.0959367160165687e-01
4                                     -1.2679803189327465e-01
5                                     -1.3462708812254576e-01
6                                      1.4261679211590406e-01
7                                      1.4470836421194422e-01
8                                      1.3687935623089320e-01
9                                      1.3708689175528688e-01
10                                     1.4255996437668106e-01
11                                    -1.4559980821610008e-01
12                                    -4.1867879013030063e-01
13                                     2.7627650073944077e-01
14                                     2.7568703703400310e-01
15                                     1.5400185583594772e-01
16                                     1.4677403115008125e-01
17                                     6.5555909709644666e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 601
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3474445556471704e-01
1                                     -1.1088402304068179e-01
2                                     -1.6862939441077884e-01
3                                     -1.1162569555481738e-01
4                                     -1.3473079712399372e-01
5                                     -1.3370652429131269e-01
6                                      1.5069318404964349e-01
7                                      1.5057866609683179e-01
8                                      1.5286132423181553e-01
9                                      1.5259514530796647e-01
10                                     1.5069275489596212e-01
11                                    -2.3013409408045504e-01
12                                    -1.6529592730662124e-02
13                                     1.9785516847316920e-01
14                                     1.9827673095945220e-01
15                                     1.4903291916982264e-01
16                                     1.6735604179010710e-01
17                                     5.7104264182272502e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 601
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4066758453841601e+00
1                                      1.3885611858154925e+00
2                                      9.7308515908703719e-01
3                                      1.3435075125108389e+00
4                                      9.7633629546701817e-01
5                                      1.3320838174736209e+00
6                                      9.0244066835545977e-01
7                                      1.4116967860409417e+00
8                                      9.7658052077980551e-01
9                                      1.3839133804544290e+00
10                                     9.7330563911053658e-01
11                                     9.6766862736409009e-01
12                                     8.6064957300973366e-01
13                                     9.7888526961809874e-01
14                                     9.6857545508142051e-01
15                                     9.0945102500839203e-01
16                                     9.0828948116239028e-01
17                                     6.4295697961902265e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1277108263560640e+00
1                                      6.2079762155743543e+00
2                                      5.8411654586522159e+00
3                                      6.2095936716016551e+00
4                                      6.1267980318932773e+00
5                                      6.1346270881225431e+00
6                                      8.5738320788409594e-01
7                                      8.5529163578805611e-01
8                                      8.6312064376910724e-01
9                                      8.6291310824471323e-01
10                                     8.5744003562331894e-01
11                                     6.1455998082161036e+00
12                                     7.4186787901302989e+00
13                                     7.2372349926055968e-01
14                                     7.2431296296599701e-01
15                                     8.4599814416405228e-01
16                                     8.5322596884991886e-01
17                                     2.8344440902903543e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2771082635606401e-01
1                                     -2.0797621557435431e-01
2                                      1.5883454134778408e-01
3                                     -2.0959367160165510e-01
4                                     -1.2679803189327732e-01
5                                     -1.3462708812254309e-01
6                                      1.4261679211590406e-01
7                                      1.4470836421194389e-01
8                                      1.3687935623089276e-01
9                                      1.3708689175528677e-01
10                                     1.4255996437668106e-01
11                                    -1.4559980821610363e-01
12                                    -4.1867879013029885e-01
13                                     2.7627650073944032e-01
14                                     2.7568703703400299e-01
15                                     1.5400185583594772e-01
16                                     1.4677403115008114e-01
17                                     6.5555909709645732e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8709565669295296e+00
1                                      3.9232920025541587e+00
2                                      3.5810133791523029e+00
3                                      3.9157611048636944e+00
4                                      3.8709666792710120e+00
5                                      3.8809327677452305e+00
6                                      9.6515197185653623e-01
7                                      9.6401118630440708e-01
8                                      9.6984769145389704e-01
9                                      9.7060636731216632e-01
10                                     9.6512310607712126e-01
11                                     3.7511124634886688e+00
12                                     3.3531418771680919e+00
13                                     9.2941266669375633e-01
14                                     9.2937813597312835e-01
15                                     9.7008452977874704e-01
16                                     9.6589295569117750e-01
17                                     6.9413323585093423e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8709565669293822e+00
1                                      3.9232920025540690e+00
2                                      3.5810133791521448e+00
3                                      3.9157611048636118e+00
4                                      3.8709666792711275e+00
5                                      3.8809327677450929e+00
6                                      9.6515197185652013e-01
7                                      9.6401118630439742e-01
8                                      9.6984769145392158e-01
9                                      9.7060636731213590e-01
10                                     9.6512310607717422e-01
11                                     3.7511124634887967e+00
12                                     3.3531418771681363e+00
13                                     9.2941266669376787e-01
14                                     9.2937813597314134e-01
15                                     9.7008452977877113e-01
16                                     9.6589295569118339e-01
17                                     6.9413323585094844e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 601
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671547117830353e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 601
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671547117830353e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8885575427485989e+01
   &eCorr [&Type "Double"]      -3.8533656460837875e+00
   &eXC [&Type "Double"]      -9.2738941073569777e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 601
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026715000000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3815350291000004e+02
$End
$SCF_Timings
   &GeometryIndex 601
   &TOTAL [&Type "Double"]       9.5070540000000001e+00
   &PREP [&Type "Double"]       5.4989949999999999e+00
   &FOCK [&Type "Double"]       7.7648089999999996e+00
   &DENS [&Type "Double"]       7.2823000000001414e-02
   &ETOT [&Type "Double"]       5.5174999999998420e-02
   &POP [&Type "Double"]       2.9308420000000002e+00
   &TRAFO [&Type "Double"]       5.2518000000000953e-02
   &DIIS [&Type "Double"]       7.1743999999999808e-02
   &SOSCF [&Type "Double"]       2.4233500000000063e-01
   &XC [&Type "Double"]       2.2338720000000016e+00
   &FOCKSTART [&Type "Double"]       2.9135000000000133e-02
   &SOLV [&Type "Double"]       6.6834300000000102e-01
   &SOLV_INIT [&Type "Double"]       2.1201770000000004e+00
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.6660999999983446e-02
   &INT_DENS [&Type "Double"]       8.2938000000010170e-02
   &INT_DENSIO [&Type "Double"]       2.2659338659999994e+03
   &INT_FUNC [&Type "Double"]       7.4659999999937554e-03
   &INT_POT [&Type "Double"]       8.8370999999998645e-02
   &INT_POTIO [&Type "Double"]       2.5670000000124205e-03
   &INT_SUM [&Type "Double"]       1.2999999999987466e-03
   &SPLITRIJ [&Type "Double"]       5.5436199999999847e-01
   &COSX [&Type "Double"]       4.8105549999999999e+00
$End
$VdW_Correction
   &GeometryIndex 601
   &vdW [&Type "Double"]      -3.3500378521941036e-02
$End
$Single_Point_Data
   &GeometryIndex 601
   &FinalEnergy [&Type "Double"]      -1.9671882121615572e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 601
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7203044054736210e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7376380561847441e+01
1                                      1.5420578598347022e+01
2                                     -7.6596069744443995e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4182671570696719e+01
1                                     -1.3519828647298226e+01
2                                      9.3340433816415258e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1937089911507215e+00
1                                      1.9007499510487964e+00
2                                      1.6744364071971263e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 602
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.655590863211    4.145430864315    3.842749996043
              C     -3.366823347253    5.140741100131    3.020711539275
              C     -1.116406150998    3.822102811707    3.409392357289
              C     -1.194622135573    1.484759139123    4.629128343193
              C     -3.479505466050    0.487064980363    5.454737221169
              C     -5.714545647624    1.817744382631    5.063925845097
              H     -7.391102808584    5.179831963748    3.521244502126
              H     -7.496146497947    1.036736345497    5.697040980786
              H     -3.326109519479    6.949329732635    2.059813760686
              H      0.541803023993    0.436656654632    4.917226960704
              H     -3.519275702010   -1.332471464041    6.389181915522
              C      1.358971957156    4.946208519528    2.597285321344
              N      2.605464165945    6.415001803636    4.664739608570
              H      2.848366629013    5.265237270450    6.188591939687
              H      1.403659741499    7.799813394868    5.253234498931
              H      1.118136556648    6.208983383406    0.993624825153
              H      2.767125301387    3.365673278151    1.992511782150
              Cu     5.848494724649    7.949978437232    3.839847240594
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 602
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2765042170356988e-01
1                                     -2.0764128556226247e-01
2                                      1.5773432254251496e-01
3                                     -2.0977417957808697e-01
4                                     -1.2672972199653021e-01
5                                     -1.3475472776471786e-01
6                                      1.4256175264322457e-01
7                                      1.4466549004249962e-01
8                                      1.3680510494471043e-01
9                                      1.3707973456432532e-01
10                                     1.4253225158285487e-01
11                                    -1.4331178001115852e-01
12                                    -4.1930189413529106e-01
13                                     2.7614864439453957e-01
14                                     2.7562273962407824e-01
15                                     1.5322793971947157e-01
16                                     1.4746471707755071e-01
17                                     6.5532131361575807e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 602
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3479235723105454e-01
1                                     -1.1091104337994295e-01
2                                     -1.6771289337729378e-01
3                                     -1.1159528400532803e-01
4                                     -1.3477708786984888e-01
5                                     -1.3377836716378688e-01
6                                      1.5066610235398159e-01
7                                      1.5056285631352506e-01
8                                      1.5282582893300245e-01
9                                      1.5262674195575354e-01
10                                     1.5067786390067173e-01
11                                    -2.2917218536398476e-01
12                                    -1.6081646992295973e-02
13                                     1.9783393413341566e-01
14                                     1.9826244889026323e-01
15                                     1.4933101480319999e-01
16                                     1.6479537725961813e-01
17                                     5.7123869684003026e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 602
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4066589189555796e+00
1                                      1.3884480127266163e+00
2                                      9.7314847255759906e-01
3                                      1.3431721185394330e+00
4                                      9.7642178626070864e-01
5                                      1.3324604751933160e+00
6                                      9.0259889433812812e-01
7                                      1.4114065542149408e+00
8                                      9.7670023611729317e-01
9                                      1.3839850528659812e+00
10                                     9.7332722730856092e-01
11                                     9.6770073630781228e-01
12                                     8.5956510085370352e-01
13                                     9.7889864377008218e-01
14                                     9.7081816611366301e-01
15                                     9.0953896771466558e-01
16                                     9.0858577049689071e-01
17                                     6.4340274409907550e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1276504217035663e+00
1                                      6.2076412855622660e+00
2                                      5.8422656774574806e+00
3                                      6.2097741795780834e+00
4                                      6.1267297219965258e+00
5                                      6.1347547277647179e+00
6                                      8.5743824735677521e-01
7                                      8.5533450995750027e-01
8                                      8.6319489505529057e-01
9                                      8.6292026543567435e-01
10                                     8.5746774841714513e-01
11                                     6.1433117800111576e+00
12                                     7.4193018941352911e+00
13                                     7.2385135560546054e-01
14                                     7.2437726037592132e-01
15                                     8.4677206028052820e-01
16                                     8.5253528292244896e-01
17                                     2.8344678686384221e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
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6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2765042170356633e-01
1                                     -2.0764128556226602e-01
2                                      1.5773432254251940e-01
3                                     -2.0977417957808342e-01
4                                     -1.2672972199652577e-01
5                                     -1.3475472776471786e-01
6                                      1.4256175264322479e-01
7                                      1.4466549004249973e-01
8                                      1.3680510494470943e-01
9                                      1.3707973456432565e-01
10                                     1.4253225158285487e-01
11                                    -1.4331178001115763e-01
12                                    -4.1930189413529106e-01
13                                     2.7614864439453946e-01
14                                     2.7562273962407868e-01
15                                     1.5322793971947180e-01
16                                     1.4746471707755104e-01
17                                     6.5532131361577939e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8707433445173827e+00
1                                      3.9223211020502777e+00
2                                      3.5812805587980545e+00
3                                      3.9152749696807332e+00
4                                      3.8706703468318828e+00
5                                      3.8809530513627113e+00
6                                      9.6515833284869379e-01
7                                      9.6402244187505171e-01
8                                      9.6982420389794621e-01
9                                      9.7043516309676492e-01
10                                     9.6512036461756623e-01
11                                     3.7515165282319867e+00
12                                     3.3527636684399837e+00
13                                     9.2950101654865547e-01
14                                     9.2940610569686133e-01
15                                     9.7023943244791755e-01
16                                     9.6650184624963509e-01
17                                     6.9445390979560528e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8707433445172930e+00
1                                      3.9223211020502671e+00
2                                      3.5812805587981122e+00
3                                      3.9152749696808566e+00
4                                      3.8706703468320187e+00
5                                      3.8809530513626767e+00
6                                      9.6515833284871633e-01
7                                      9.6402244187503439e-01
8                                      9.6982420389797452e-01
9                                      9.7043516309679689e-01
10                                     9.6512036461761652e-01
11                                     3.7515165282318552e+00
12                                     3.3527636684400441e+00
13                                     9.2950101654865702e-01
14                                     9.2940610569687321e-01
15                                     9.7023943244790445e-01
16                                     9.6650184624958912e-01
17                                     6.9445390979557686e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 602
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671563447170320e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 602
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671563447170320e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8890356248467015e+01
   &eCorr [&Type "Double"]      -3.8536586286945163e+00
   &eXC [&Type "Double"]      -9.2744014877161533e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 602
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0028611500000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3777809094500003e+02
$End
$SCF_Timings
   &GeometryIndex 602
   &TOTAL [&Type "Double"]       1.5081571000000000e+01
   &PREP [&Type "Double"]       3.4081079999999999e+00
   &FOCK [&Type "Double"]       1.2516677000000000e+01
   &DENS [&Type "Double"]       3.7841300000000011e-01
   &ETOT [&Type "Double"]       1.0512400000000266e-01
   &POP [&Type "Double"]       2.3173339999999989e+00
   &TRAFO [&Type "Double"]       1.1238800000000015e-01
   &DIIS [&Type "Double"]       4.1022000000000070e-01
   &SOSCF [&Type "Double"]       4.2935400000000268e-01
   &XC [&Type "Double"]       3.0885140000000062e+00
   &FOCKSTART [&Type "Double"]       7.5680999999998555e-02
   &SOLV [&Type "Double"]       1.4472519999999989e+00
   &SOLV_INIT [&Type "Double"]       1.2482599999999966e-01
   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.6122299999996059e-01
   &INT_DENS [&Type "Double"]       1.4972300000000871e-01
   &INT_DENSIO [&Type "Double"]       5.2509515980000006e+03
   &INT_FUNC [&Type "Double"]       1.4654999999981655e-02
   &INT_POT [&Type "Double"]       1.3575500000002982e-01
   &INT_POTIO [&Type "Double"]       7.4380000000049407e-03
   &INT_SUM [&Type "Double"]       4.0249999999968367e-03
   &SPLITRIJ [&Type "Double"]       1.2538100000000045e+00
   &COSX [&Type "Double"]       6.9634870000000006e+00
$End
$VdW_Correction
   &GeometryIndex 602
   &vdW [&Type "Double"]      -3.3509129299812916e-02
$End
$Single_Point_Data
   &GeometryIndex 602
   &FinalEnergy [&Type "Double"]      -1.9671898538463317e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 602
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.5896776543980550e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.9931910840864506e-06
1                                     -3.2917050853144731e-05
2                                      2.2382124834647634e-05
3                                      5.1741247144734045e-05
4                                      4.6672271214863274e-05
5                                     -7.7343655913038599e-05
6                                      2.9500670905290992e-04
7                                     -2.1232757727108554e-04
8                                     -4.3858567791104090e-05
9                                     -6.0951228551089410e-05
10                                    -3.1496054753071270e-05
11                                     6.6255419150573186e-05
12                                     3.5311741618751166e-05
13                                     1.0992191815626404e-05
14                                    -2.2490341718888005e-06
15                                    -1.6967345012536012e-05
16                                     2.0291950791979449e-05
17                                    -1.9236345910968248e-05
18                                     8.0304297518585732e-06
19                                    -1.7848731448315649e-07
20                                    -8.1246243133523230e-06
21                                     9.5688902516526163e-07
22                                    -8.3504083508501226e-06
23                                    -1.5150698799740013e-05
24                                    -2.9904279356396390e-06
25                                     3.2215521472730275e-06
26                                     1.7333766920889714e-06
27                                    -6.2736769804551461e-06
28                                     9.8556217037826591e-06
29                                    -2.5121028003068579e-05
30                                     1.8412457104923627e-06
31                                    -4.7923976456471407e-06
32                                    -1.2193083339934939e-05
33                                    -2.5524405545647645e-02
34                                     2.8703261788665144e-02
35                                     1.1111271944510481e-02
36                                     5.0676124653527559e-05
37                                    -3.5876353811721166e-04
38                                    -1.6716183455961977e-04
39                                     5.6346051240907763e-06
40                                     1.1149506363861470e-05
41                                     6.7978756155228877e-06
42                                    -7.4298232250810502e-05
43                                     2.0807784420218253e-05
44                                    -1.4264104403812687e-05
45                                     1.9718116163782991e-04
46                                    -1.9459755873330278e-04
47                                    -4.2421186319713190e-05
48                                     2.4989204385274470e-02
49                                    -2.8010097950077344e-02
50                                    -1.0778854487545548e-02
51                                     5.3295223416938023e-05
52                                     2.7268169178177541e-05
53                                    -2.4623544897682190e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 603
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.654805700758    4.146499122336    3.844382594328
              C     -3.365723960844    5.141189432837    3.022509352671
              C     -1.115822182146    3.821179000695    3.409695875902
              C     -1.194945055608    1.483068038830    4.627827218237
              C     -3.480174686829    0.485898911897    5.453259065709
              C     -5.714615369092    1.817988402278    5.064002582601
              H     -7.389899766395    5.181993778798    3.524056830188
              H     -7.496434103302    1.037512145503    5.697171050020
              H     -3.324340003731    6.950336169420    2.062699593730
              H      0.541049178645    0.433945580733    4.915089621153
              H     -3.520616443779   -1.334203700004    6.386576649457
              C      1.360756917274    4.943478839528    2.597013678140
              N      2.604192708047    6.417110666183    4.663926945515
              H      2.846501047208    5.269823254974    6.189757101745
              H      1.400978926025    7.801846180767    5.249305406841
              H      1.119149291981    6.205337097398    0.992365876262
              H      2.769834847444    3.362564685736    1.995392244965
              Cu     5.846808317421    7.953254990103    3.839956950856
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 603
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2764068669190110e-01
1                                     -2.0776411845775300e-01
2                                      1.5761925300489477e-01
3                                     -2.0967442532355385e-01
4                                     -1.2679575847683999e-01
5                                     -1.3470906008806693e-01
6                                      1.4258039162567648e-01
7                                      1.4467449333375060e-01
8                                      1.3680601578204443e-01
9                                      1.3705033041633718e-01
10                                     1.4252993740095965e-01
11                                    -1.4313933847087768e-01
12                                    -4.1934573799764774e-01
13                                     2.7613279131555923e-01
14                                     2.7564793034297042e-01
15                                     1.5315468510507246e-01
16                                     1.4764050646457072e-01
17                                     6.5523279071447149e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 603
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3478795370633367e-01
1                                     -1.1095414386510694e-01
2                                     -1.6769207171359568e-01
3                                     -1.1162252724461741e-01
4                                     -1.3478122440660023e-01
5                                     -1.3377964246988139e-01
6                                      1.5066970263341373e-01
7                                      1.5056142768747383e-01
8                                      1.5282155587751911e-01
9                                      1.5262918549457183e-01
10                                     1.5067448461365840e-01
11                                    -2.2886484850425948e-01
12                                    -1.6189977811758460e-02
13                                     1.9781070420164582e-01
14                                     1.9820573384015527e-01
15                                     1.4935396837706938e-01
16                                     1.6478684452239178e-01
17                                     5.7115878247384799e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 603
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4068182049524369e+00
1                                      1.3884262427056961e+00
2                                      9.7310729722017875e-01
3                                      1.3430634421285323e+00
4                                      9.7641598580088484e-01
5                                      1.3327431101138318e+00
6                                      9.0263318442340768e-01
7                                      1.4112941876961420e+00
8                                      9.7669502977297751e-01
9                                      1.3841398232574056e+00
10                                     9.7330844992831689e-01
11                                     9.6767243820823301e-01
12                                     8.5960725077777222e-01
13                                     9.7890552454486657e-01
14                                     9.7070486285098223e-01
15                                     9.0954298885350937e-01
16                                     9.0860558580835526e-01
17                                     6.4351351729044981e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1276406866919029e+00
1                                      6.2077641184577521e+00
2                                      5.8423807469951008e+00
3                                      6.2096744253235503e+00
4                                      6.1267957584768400e+00
5                                      6.1347090600880714e+00
6                                      8.5741960837432329e-01
7                                      8.5532550666624940e-01
8                                      8.6319398421795568e-01
9                                      8.6294966958366248e-01
10                                     8.5747006259904035e-01
11                                     6.1431393384708777e+00
12                                     7.4193457379976540e+00
13                                     7.2386720868444077e-01
14                                     7.2435206965702936e-01
15                                     8.4684531489492776e-01
16                                     8.5235949353542917e-01
17                                     2.8344767209285529e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2764068669190287e-01
1                                     -2.0776411845775211e-01
2                                      1.5761925300489921e-01
3                                     -2.0967442532355030e-01
4                                     -1.2679575847683999e-01
5                                     -1.3470906008807138e-01
6                                      1.4258039162567671e-01
7                                      1.4467449333375060e-01
8                                      1.3680601578204432e-01
9                                      1.3705033041633752e-01
10                                     1.4252993740095965e-01
11                                    -1.4313933847087768e-01
12                                    -4.1934573799765396e-01
13                                     2.7613279131555923e-01
14                                     2.7564793034297064e-01
15                                     1.5315468510507224e-01
16                                     1.4764050646457083e-01
17                                     6.5523279071447149e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8708763512678068e+00
1                                      3.9223049161375876e+00
2                                      3.5815689267868276e+00
3                                      3.9154121280081746e+00
4                                      3.8707565628347602e+00
5                                      3.8810345484590698e+00
6                                      9.6515752369098928e-01
7                                      9.6401950021921901e-01
8                                      9.6983740180555733e-01
9                                      9.7043939912144517e-01
10                                     9.6512379538036586e-01
11                                     3.7515932608474722e+00
12                                     3.3529274935746773e+00
13                                     9.2950602157453543e-01
14                                     9.2942617186753207e-01
15                                     9.7023920344416759e-01
16                                     9.6651562600617291e-01
17                                     6.9461133314735690e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8708763512679036e+00
1                                      3.9223049161376462e+00
2                                      3.5815689267869999e+00
3                                      3.9154121280083913e+00
4                                      3.8707565628348473e+00
5                                      3.8810345484591222e+00
6                                      9.6515752369103314e-01
7                                      9.6401950021918648e-01
8                                      9.6983740180556532e-01
9                                      9.7043939912147126e-01
10                                     9.6512379538031778e-01
11                                     3.7515932608474216e+00
12                                     3.3529274935747519e+00
13                                     9.2950602157454087e-01
14                                     9.2942617186755272e-01
15                                     9.7023920344416203e-01
16                                     9.6651562600616947e-01
17                                     6.9461133314727874e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 603
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671563279924735e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 603
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671563279924735e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8890138015178948e+01
   &eCorr [&Type "Double"]      -3.8536392882236488e+00
   &eXC [&Type "Double"]      -9.2743777303402595e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 603
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0027898900000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3781313427900000e+02
$End
$SCF_Timings
   &GeometryIndex 603
   &TOTAL [&Type "Double"]       8.4246809999999996e+00
   &PREP [&Type "Double"]       3.5483209999999996e+00
   &FOCK [&Type "Double"]       6.6993620000000007e+00
   &DENS [&Type "Double"]       7.5701000000000462e-02
   &ETOT [&Type "Double"]       5.1681000000002975e-02
   &POP [&Type "Double"]       3.0300409999999989e+00
   &TRAFO [&Type "Double"]       5.7069000000000258e-02
   &DIIS [&Type "Double"]       6.5380000000000216e-02
   &SOSCF [&Type "Double"]       2.3393899999999945e-01
   &XC [&Type "Double"]       1.6495659999999992e+00
   &FOCKSTART [&Type "Double"]       3.1253000000001308e-02
   &SOLV [&Type "Double"]       6.4654199999999928e-01
   &SOLV_INIT [&Type "Double"]       1.3633899999999999e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.3011999999988539e-02
   &INT_DENS [&Type "Double"]       7.8831000000008089e-02
   &INT_DENSIO [&Type "Double"]       1.6774624260000003e+03
   &INT_FUNC [&Type "Double"]       7.2989999999899524e-03
   &INT_POT [&Type "Double"]       8.8692999999999245e-02
   &INT_POTIO [&Type "Double"]       4.8160000000070369e-03
   &INT_SUM [&Type "Double"]       1.6749999999996490e-03
   &SPLITRIJ [&Type "Double"]       5.6109499999999901e-01
   &COSX [&Type "Double"]       4.5789380000000017e+00
$End
$VdW_Correction
   &GeometryIndex 603
   &vdW [&Type "Double"]      -3.3508217709741092e-02
$End
$Single_Point_Data
   &GeometryIndex 603
   &FinalEnergy [&Type "Double"]      -1.9671898362101833e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 603
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7220767549504123e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7389669214863112e+01
1                                      1.5410174886381109e+01
2                                     -7.7642530045085068e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4192215056416860e+01
1                                     -1.3511937279435376e+01
2                                      9.4024307101894378e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1974541584462521e+00
1                                      1.8982376069457327e+00
2                                      1.6381777056809310e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 604
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.653395261081    4.145905230709    3.843353172129
              C     -3.364011547608    5.139808326725    3.021368243588
              C     -1.114446734334    3.819407620905    3.409182303588
              C     -1.194214722689    1.481705645232    4.628056760992
              C     -3.479747216923    0.485323993802    5.453601439979
              C     -5.713847983817    1.817799557894    5.063714945534
              H     -7.388223486803    5.181693887082    3.522537837872
              H     -7.495902597964    1.037933957566    5.696972342788
              H     -3.322126858734    6.948637601494    2.060981690405
              H      0.541513552345    0.432278371509    4.915813188714
              H     -3.520689809583   -1.334469872953    6.387499419061
              C      1.362462687924    4.940880316692    2.596364466249
              N      2.606048112297    6.414891049274    4.662917569693
              H      2.847955767854    5.268037856548    6.189137849538
              H      1.403097934901    7.800089566212    5.247742606003
              H      1.121289091696    6.202278903668    0.991289839092
              H      2.747043326128    3.386591159101    2.005706387369
              Cu     5.849089707953    7.950029426551    3.838748575726
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 604
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2754453488193906e-01
1                                     -2.0745331023514524e-01
2                                      1.5648324327627527e-01
3                                     -2.0980530673374798e-01
4                                     -1.2675392589512136e-01
5                                     -1.3484647977800801e-01
6                                      1.4253637842320455e-01
7                                      1.4463796717952659e-01
8                                      1.3674071428994261e-01
9                                      1.3704249364502707e-01
10                                     1.4250999604561876e-01
11                                    -1.4080767136656469e-01
12                                    -4.1996621601673567e-01
13                                     2.7600810552177779e-01
14                                     2.7559504424945780e-01
15                                     1.5240533428696945e-01
16                                     1.4821652149307174e-01
17                                     6.5500164649573733e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 604
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3483606844380436e-01
1                                     -1.1097631116900697e-01
2                                     -1.6671948803899994e-01
3                                     -1.1157650518639173e-01
4                                     -1.3482661055323852e-01
5                                     -1.3385145302017332e-01
6                                      1.5064497713911473e-01
7                                      1.5054777125537344e-01
8                                      1.5278833868501629e-01
9                                      1.5266115429555260e-01
10                                     1.5066140468654876e-01
11                                    -2.2768895076735074e-01
12                                    -1.5701416002718460e-02
13                                     1.9779398090171763e-01
14                                     1.9820146663449867e-01
15                                     1.4968630490411361e-01
16                                     1.6183018130259252e-01
17                                     5.7136122337654882e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 604
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4068583070238814e+00
1                                      1.3883315373597129e+00
2                                      9.7315137090182136e-01
3                                      1.3426858966416577e+00
4                                      9.7649610261939268e-01
5                                      1.3331471680384870e+00
6                                      9.0283724050056280e-01
7                                      1.4110013081593158e+00
8                                      9.7680837155556843e-01
9                                      1.3842300477736256e+00
10                                     9.7331635419773521e-01
11                                     9.6770106167495817e-01
12                                     8.5851624969353058e-01
13                                     9.7890142941526570e-01
14                                     9.7295699485232878e-01
15                                     9.0962817285293762e-01
16                                     9.0888903573227664e-01
17                                     6.4395623401062418e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1275445348819391e+00
1                                      6.2074533102351452e+00
2                                      5.8435167567237292e+00
3                                      6.2098053067337462e+00
4                                      6.1267539258951249e+00
5                                      6.1348464797780098e+00
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7                                      8.5536203282047341e-01
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9                                      8.6295750635497304e-01
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7                                      9.6403061579947313e-01
8                                      9.6981083642916288e-01
9                                      9.7028094591126890e-01
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14                                     9.2944802122086545e-01
15                                     9.7038993981116017e-01
16                                     9.6724285478712191e-01
17                                     6.9492349682115417e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
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16                                     9.6724285478712846e-01
17                                     6.9492349682121102e-01
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$SCF_Timings
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$DFT_Energy
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$VdW_Correction
   &GeometryIndex 606
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$Single_Point_Data
   &GeometryIndex 606
   &FinalEnergy [&Type "Double"]      -1.9671911312951827e+03  "Final single point energy"
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$End
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   &Method [&Type "String"] "SCF"
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$Geometry
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              H      2.832689838307    5.295024597822    6.196316573726
              H      1.386892052935    7.813964917177    5.221987425206
              H      1.128642999272    6.180513896686    0.983619364386
              H      2.761663812253    3.371401617955    2.026979383852
              Cu     5.840605599462    7.963720919868    3.840208186320
$End
$SCF_Energy
   &GeometryIndex 607
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671576601458512e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
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   &SurfaceArea [&Type "Double"]       6.3751854859200000e+02
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$SCF_Timings
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   &INT_SUM [&Type "Double"]       1.8340000000032219e-03
   &SPLITRIJ [&Type "Double"]       8.1168800000000108e-01
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$End
$VdW_Correction
   &GeometryIndex 607
   &vdW [&Type "Double"]      -3.3518318045865289e-02
$End
$Single_Point_Data
   &GeometryIndex 607
   &FinalEnergy [&Type "Double"]      -1.9671911784638971e+03  "Final single point energy"
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$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
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$Geometry
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              Cu     5.839704402394    7.964883584671    3.839760263816
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$SCF_Mulliken_Population_Analysis
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2753757195422555e-01
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4                                     -1.2680724702205382e-01
5                                     -1.3478603179918558e-01
6                                      1.4255455852440257e-01
7                                      1.4464308113576441e-01
8                                      1.3680048127875155e-01
9                                      1.3687590717532649e-01
10                                     1.4250185369225954e-01
11                                    -1.4023988753583350e-01
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14                                     2.7563057285605730e-01
15                                     1.5220778194636875e-01
16                                     1.4856318416345005e-01
17                                     6.5474205322029633e-01
   &Method [&Type "String"] "SCF"
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$SCF_Loewdin_Population_Analysis
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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   &Method [&Type "String"] "SCF"
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$SCF_Mayer_Population_Analysis
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   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
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                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
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4                                      9.7657866354897094e-01
5                                      1.3345963110379255e+00
6                                      9.0282851027983824e-01
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11                                     9.6769188130732919e-01
12                                     8.5857795464037290e-01
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14                                     9.7269958813230839e-01
15                                     9.0960427936548605e-01
16                                     9.0898671237479012e-01
17                                     6.4434806376368736e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
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11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1275375719542202e+00
1                                      6.2080489821347227e+00
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3                                      6.2093778371256461e+00
4                                      6.1268072470220583e+00
5                                      6.1347860317991847e+00
6                                      8.5744544147559743e-01
7                                      8.5535691886423548e-01
8                                      8.6319951872124823e-01
9                                      8.6312409282467373e-01
10                                     8.5749814630774079e-01
11                                     6.1402398875358379e+00
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13                                     7.2401604571030687e-01
14                                     7.2436942714394248e-01
15                                     8.4779221805363103e-01
16                                     8.5143681583655006e-01
17                                     2.8345257946779721e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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8                                      1.0000000000000000e+00
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10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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1                                     -2.0804898213472267e-01
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8                                      1.3680048127875177e-01
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10                                     1.4250185369225921e-01
11                                    -1.4023988753583794e-01
12                                    -4.2010467562494913e-01
13                                     2.7598395428969313e-01
14                                     2.7563057285605752e-01
15                                     1.5220778194636897e-01
16                                     1.4856318416344994e-01
17                                     6.5474205322027856e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8705523732921900e+00
1                                      3.9204806429249430e+00
2                                      3.5823856409787851e+00
3                                      3.9159402835430104e+00
4                                      3.8703707050501670e+00
5                                      3.8810334024888018e+00
6                                      9.6515819696024774e-01
7                                      9.6402190182014080e-01
8                                      9.6982555054479858e-01
9                                      9.7029520135423486e-01
10                                     9.6512123166464714e-01
11                                     3.7522344899720812e+00
12                                     3.3530674038201091e+00
13                                     9.2957401501315462e-01
14                                     9.2957204526249315e-01
15                                     9.7032360412960961e-01
16                                     9.6744476474936070e-01
17                                     6.9549482922823103e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8705523732923268e+00
1                                      3.9204806429250425e+00
2                                      3.5823856409788100e+00
3                                      3.9159402835430619e+00
4                                      3.8703707050500586e+00
5                                      3.8810334024891180e+00
6                                      9.6515819696021976e-01
7                                      9.6402190182020242e-01
8                                      9.6982555054477915e-01
9                                      9.7029520135428837e-01
10                                     9.6512123166459496e-01
11                                     3.7522344899719773e+00
12                                     3.3530674038201465e+00
13                                     9.2957401501316805e-01
14                                     9.2957204526248582e-01
15                                     9.7032360412960106e-01
16                                     9.6744476474935193e-01
17                                     6.9549482922831629e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 608
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671576414665026e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 608
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671576414665026e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8894575679585287e+01
   &eCorr [&Type "Double"]      -3.8538951866927951e+00
   &eXC [&Type "Double"]      -9.2748470866278083e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 608
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0027346800000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3750079381700004e+02
$End
$SCF_Timings
   &GeometryIndex 608
   &TOTAL [&Type "Double"]       8.3951840000000004e+00
   &PREP [&Type "Double"]       4.2721980000000004e+00
   &FOCK [&Type "Double"]       6.7030809999999992e+00
   &DENS [&Type "Double"]       7.3211000000000581e-02
   &ETOT [&Type "Double"]       5.0553999999999988e-02
   &POP [&Type "Double"]       2.5208619999999993e+00
   &TRAFO [&Type "Double"]       6.9859000000001004e-02
   &DIIS [&Type "Double"]       6.6139999999999866e-02
   &SOSCF [&Type "Double"]       2.0151900000000111e-01
   &XC [&Type "Double"]       1.4637159999999998e+00
   &FOCKSTART [&Type "Double"]       3.0716000000000854e-02
   &SOLV [&Type "Double"]       6.0188800000000064e-01
   &SOLV_INIT [&Type "Double"]       1.3635000000000019e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       5.4860000000014786e-02
   &INT_DENS [&Type "Double"]       5.8740999999984389e-02
   &INT_DENSIO [&Type "Double"]       1.8245312730000001e+03
   &INT_FUNC [&Type "Double"]       5.1320000000121269e-03
   &INT_POT [&Type "Double"]       5.9805999999989368e-02
   &INT_POTIO [&Type "Double"]       2.5260000000022487e-03
   &INT_SUM [&Type "Double"]       1.4829999999994570e-03
   &SPLITRIJ [&Type "Double"]       5.6413400000000102e-01
   &COSX [&Type "Double"]       4.8492440000000014e+00
$End
$VdW_Correction
   &GeometryIndex 608
   &vdW [&Type "Double"]      -3.3518784548787622e-02
$End
$Single_Point_Data
   &GeometryIndex 608
   &FinalEnergy [&Type "Double"]      -1.9671911602510513e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 608
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7214720607940257e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7372418663003518e+01
1                                      1.5443792094829742e+01
2                                     -7.8515237716433040e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4178167246008300e+01
1                                     -1.3540953752283482e+01
2                                      9.4427002681505945e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1942514169952183e+00
1                                      1.9028383425462607e+00
2                                      1.5911764965072905e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 609
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.645497088492    4.152660625226    3.854539445228
              C     -3.354329758469    5.140907391038    3.031374569612
              C     -1.109055744574    3.810421555360    3.408839090318
              C     -1.195081825566    1.467961659151    4.617881274348
              C     -3.482875718497    0.476395185739    5.443848662231
              C     -5.712402685219    1.819264277758    5.064866729745
              H     -7.377024591422    5.196518473957    3.542188593779
              H     -7.496155881843    1.043775637244    5.698722695108
              H     -3.307755977668    6.953388220666    2.077906839983
              H      0.537232901510    0.411115304764    4.898833872309
              H     -3.528844648656   -1.347211401676    6.370054559007
              C      1.372920014865    4.924049561403    2.596105461292
              N      2.597637447557    6.427283602812    4.656107870531
              H      2.831075411939    5.298393770308    6.197052224397
              H      1.386715243069    7.815488405338    5.215652019403
              H      1.132835253069    6.173079553237    0.980629037320
              H      2.740505618857    3.393672690280    2.041772339182
              Cu     5.841995991100    7.961658085407    3.838613354528
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 609
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2746608060999254e-01
1                                     -2.0776882800502783e-01
2                                      1.5529498218238036e-01
3                                     -2.0949430363283383e-01
4                                     -1.2680410232717865e-01
5                                     -1.3488483650142680e-01
6                                      1.4251293298062495e-01
7                                      1.4461745855435060e-01
8                                      1.3673759104442962e-01
9                                      1.3688148280032708e-01
10                                     1.4248157187522947e-01
11                                    -1.3795720484844587e-01
12                                    -4.2072822294405299e-01
13                                     2.7586215381716328e-01
14                                     2.7558920375667117e-01
15                                     1.5151032803444975e-01
16                                     1.4906390552807081e-01
17                                     6.5455196829476137e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 609
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3487737558751700e-01
1                                     -1.1117064215207417e-01
2                                     -1.6563745302913979e-01
3                                     -1.1152533972087042e-01
4                                     -1.3486932938592489e-01
5                                     -1.3392728517171726e-01
6                                      1.5062989267122384e-01
7                                      1.5053288131427900e-01
8                                      1.5278148504986511e-01
9                                      1.5268378891989420e-01
10                                     1.5064058627536792e-01
11                                    -2.2537005491386353e-01
12                                    -1.5517137875334264e-02
13                                     1.9774775494946972e-01
14                                     1.9801639318244757e-01
15                                     1.5011053921532747e-01
16                                     1.5841783853763136e-01
17                                     5.7133345772049537e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 609
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4073196938700265e+00
1                                      1.3876475206329311e+00
2                                      9.7319132520250995e-01
3                                      1.3412837077886934e+00
4                                      9.7666134747376721e-01
5                                      1.3350671379626786e+00
6                                      9.0309246284288047e-01
7                                      1.4098596841347175e+00
8                                      9.7693501759941836e-01
9                                      1.3849253272250142e+00
10                                     9.7335700778075629e-01
11                                     9.6770163119529007e-01
12                                     8.5748031163740446e-01
13                                     9.7887795761910601e-01
14                                     9.7496851756797598e-01
15                                     9.0968264691466449e-01
16                                     9.0925629717301393e-01
17                                     6.4475940041853730e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1274660806099961e+00
1                                      6.2077688280050314e+00
2                                      5.8447050178176170e+00
3                                      6.2094943036328321e+00
4                                      6.1268041023271786e+00
5                                      6.1348848365014206e+00
6                                      8.5748706701937494e-01
7                                      8.5538254144564974e-01
8                                      8.6326240895557060e-01
9                                      8.6311851719967270e-01
10                                     8.5751842812477075e-01
11                                     6.1379572048484432e+00
12                                     7.4207282229440583e+00
13                                     7.2413784618283616e-01
14                                     7.2441079624332860e-01
15                                     8.4848967196555014e-01
16                                     8.5093609447192886e-01
17                                     2.8345448031705207e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2746608060999609e-01
1                                     -2.0776882800503138e-01
2                                      1.5529498218238302e-01
3                                     -2.0949430363283206e-01
4                                     -1.2680410232717865e-01
5                                     -1.3488483650142058e-01
6                                      1.4251293298062506e-01
7                                      1.4461745855435026e-01
8                                      1.3673759104442940e-01
9                                      1.3688148280032730e-01
10                                     1.4248157187522925e-01
11                                    -1.3795720484844320e-01
12                                    -4.2072822294405832e-01
13                                     2.7586215381716384e-01
14                                     2.7558920375667140e-01
15                                     1.5151032803444986e-01
16                                     1.4906390552807114e-01
17                                     6.5455196829479334e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8704416559682269e+00
1                                      3.9195686163261918e+00
2                                      3.5829291659087037e+00
3                                      3.9153749988907958e+00
4                                      3.8700987201461494e+00
5                                      3.8810855005236284e+00
6                                      9.6516182541416229e-01
7                                      9.6402758360751106e-01
8                                      9.6980124081455399e-01
9                                      9.7013702483404385e-01
10                                     9.6512210661717601e-01
11                                     3.7526218005899681e+00
12                                     3.3526706456466489e+00
13                                     9.2966204249998907e-01
14                                     9.2959080582831666e-01
15                                     9.7045315903832097e-01
16                                     9.6829438127278122e-01
17                                     6.9578346747041309e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8704416559683734e+00
1                                      3.9195686163262877e+00
2                                      3.5829291659086850e+00
3                                      3.9153749988910720e+00
4                                      3.8700987201463732e+00
5                                      3.8810855005237954e+00
6                                      9.6516182541416706e-01
7                                      9.6402758360750496e-01
8                                      9.6980124081457408e-01
9                                      9.7013702483408815e-01
10                                     9.6512210661717623e-01
11                                     3.7526218005898979e+00
12                                     3.3526706456466684e+00
13                                     9.2966204249999529e-01
14                                     9.2959080582832043e-01
15                                     9.7045315903829077e-01
16                                     9.6829438127279266e-01
17                                     6.9578346747046993e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 609
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671586989100131e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 609
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671586989100131e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8899460513372958e+01
   &eCorr [&Type "Double"]      -3.8541909550258167e+00
   &eXC [&Type "Double"]      -9.2753651468398772e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 609
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029419400000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3714464739499999e+02
$End
$SCF_Timings
   &GeometryIndex 609
   &TOTAL [&Type "Double"]       1.0728369999999998e+01
   &PREP [&Type "Double"]       3.7956740000000000e+00
   &FOCK [&Type "Double"]       8.6470509999999994e+00
   &DENS [&Type "Double"]       1.3157699999999828e-01
   &ETOT [&Type "Double"]       7.5437000000000864e-02
   &POP [&Type "Double"]       2.4992889999999992e+00
   &TRAFO [&Type "Double"]       1.1462099999999964e-01
   &DIIS [&Type "Double"]       3.6987699999999979e-01
   &SOSCF [&Type "Double"]       1.7074500000000103e-01
   &XC [&Type "Double"]       1.9517819999999997e+00
   &FOCKSTART [&Type "Double"]       3.7567999999998936e-02
   &SOLV [&Type "Double"]       8.8358799999999960e-01
   &SOLV_INIT [&Type "Double"]       1.5002699999999969e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       9.2152999999990826e-02
   &INT_DENS [&Type "Double"]       9.2591999999985575e-02
   &INT_DENSIO [&Type "Double"]       2.6747044659999997e+03
   &INT_FUNC [&Type "Double"]       8.8049999999810780e-03
   &INT_POT [&Type "Double"]       8.3162999999998100e-02
   &INT_POTIO [&Type "Double"]       3.9420000000092159e-03
   &INT_SUM [&Type "Double"]       2.3589999999993339e-03
   &SPLITRIJ [&Type "Double"]       7.9980200000000012e-01
   &COSX [&Type "Double"]       5.7166749999999995e+00
$End
$VdW_Correction
   &GeometryIndex 609
   &vdW [&Type "Double"]      -3.3528670116494047e-02
$End
$Single_Point_Data
   &GeometryIndex 609
   &FinalEnergy [&Type "Double"]      -1.9671922275801296e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 609
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.0088574933237768e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.0192820969744805e-07
1                                     -3.2532514400559535e-05
2                                      2.1541127960482074e-05
3                                      6.6860092558578390e-05
4                                      3.7740291699200318e-05
5                                     -6.6433672866464605e-05
6                                      2.3776473664956360e-04
7                                     -1.7239292352712646e-04
8                                     -5.4581944543084234e-05
9                                     -4.8805476057746735e-05
10                                    -3.0261320360008446e-05
11                                     6.0272764579428220e-05
12                                     3.4998887742893986e-05
13                                     4.1604696685917930e-06
14                                     2.5942063098551547e-06
15                                    -1.9694263125882904e-05
16                                     2.1629157160725940e-05
17                                    -1.7884409229064515e-05
18                                     8.5660402550535213e-06
19                                     2.6928076068708038e-06
20                                    -6.4685894903934968e-06
21                                     1.7096176532072462e-07
22                                    -7.0257149405224007e-06
23                                    -1.5650516341912085e-05
24                                    -4.6072031369658040e-07
25                                     5.9959245654560549e-06
26                                     6.0471932282772558e-07
27                                    -1.1475341155455551e-05
28                                     5.7216521607008578e-06
29                                    -2.4140540991989456e-05
30                                    -1.7052953287784965e-06
31                                    -5.7628942720665851e-06
32                                    -1.4190484246173296e-05
33                                    -1.3902368616478387e-02
34                                     1.5616201628806930e-02
35                                     5.7374139083142504e-03
36                                     5.5252788435600437e-05
37                                    -3.4016425127206132e-04
38                                    -1.2951872439143777e-04
39                                     1.1936705124660364e-05
40                                     9.8041833413457704e-06
41                                     3.3614918746711041e-06
42                                    -7.1716616174722942e-05
43                                     1.9779658415274980e-05
44                                    -2.3968330609124602e-05
45                                     1.6031329724615652e-04
46                                    -1.6525465315001670e-04
47                                    -1.1392856745022788e-05
48                                     1.3426707734436390e-02
49                                    -1.4994430718431316e-02
50                                    -5.4628833198349085e-03
51                                     5.3053048173689710e-05
52                                     2.4099157031305576e-05
53                                     1.3249746597511307e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 610
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.644818368568    4.153611213747    3.856026885044
              C     -3.353336223594    5.141329191510    3.033148065425
              C     -1.108503678527    3.809605712322    3.409316905516
              C     -1.195409857000    1.466426295319    4.616797719255
              C     -3.483558807507    0.475291850510    5.442426981658
              C     -5.712528243768    1.819423109676    5.064828634455
              H     -7.375958001572    5.198449901932    3.544716831386
              H     -7.496493028437    1.044383088599    5.698648733465
              H     -3.306128138018    6.954347079580    2.080754796650
              H      0.536517262867    0.408670880271    4.897031378209
              H     -3.530161281808   -1.348845241174    6.367555893734
              C      1.374554356858    4.921569804186    2.596018756729
              N      2.596542929668    6.429306475871    4.655312351912
              H      2.829471912940    5.302734221453    6.198054160125
              H      1.384422980036    7.817413074067    5.212093460080
              H      1.133904367765    6.169535639537    0.979423530014
              H      2.742895345523    3.390879192508    2.044422752182
              Cu     5.840480434702    7.964691108096    3.838410802481
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 610
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2747312202412697e-01
1                                     -2.0785659081932462e-01
2                                      1.5522863921835039e-01
3                                     -2.0939313791338510e-01
4                                     -1.2680027782408931e-01
5                                     -1.3487571066377058e-01
6                                      1.4251786163910563e-01
7                                      1.4461041241864114e-01
8                                      1.3674319437856353e-01
9                                      1.3686489510636723e-01
10                                     1.4247979293490109e-01
11                                    -1.3778772997621580e-01
12                                    -4.2076531130348904e-01
13                                     2.7584979718862623e-01
14                                     2.7560657112156806e-01
15                                     1.5144384943774503e-01
16                                     1.4915409582722883e-01
17                                     6.5445277125327550e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 610
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3487954539871705e-01
1                                     -1.1121049629071500e-01
2                                     -1.6562454643083324e-01
3                                     -1.1154962426329806e-01
4                                     -1.3486792386415125e-01
5                                     -1.3392823213055305e-01
6                                      1.5063443532272458e-01
7                                      1.5053250281676123e-01
8                                      1.5277458415245548e-01
9                                      1.5268820403816896e-01
10                                     1.5063777731154804e-01
11                                    -2.2503399634704202e-01
12                                    -1.5612137305844875e-02
13                                     1.9773123802545600e-01
14                                     1.9795904288757460e-01
15                                     1.5012812392584285e-01
16                                     1.5837687869180217e-01
17                                     5.7124371485879877e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 610
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4074136531592429e+00
1                                      1.3875329484743288e+00
2                                      9.7319733026849919e-01
3                                      1.3411427950248140e+00
4                                      9.7665885957234555e-01
5                                      1.3353777139135989e+00
6                                      9.0297999185778532e-01
7                                      1.4098309371876849e+00
8                                      9.7692259281539007e-01
9                                      1.3850225675470871e+00
10                                     9.7332844306549626e-01
11                                     9.6771044689427577e-01
12                                     8.5754118175364191e-01
13                                     9.7891006232791988e-01
14                                     9.7489188709822439e-01
15                                     9.0968900285975729e-01
16                                     9.0927500878939638e-01
17                                     6.4486649487312597e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1274731220241279e+00
1                                      6.2078565908193228e+00
2                                      5.8447713607816505e+00
3                                      6.2093931379133833e+00
4                                      6.1268002778240849e+00
5                                      6.1348757106637715e+00
6                                      8.5748213836089393e-01
7                                      8.5538958758135841e-01
8                                      8.6325680562143603e-01
9                                      8.6313510489363243e-01
10                                     8.5752020706509891e-01
11                                     6.1377877299762149e+00
12                                     7.4207653113034926e+00
13                                     7.2415020281137399e-01
14                                     7.2439342887843217e-01
15                                     8.4855615056225520e-01
16                                     8.5084590417277139e-01
17                                     2.8345547228746717e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
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10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2747312202412786e-01
1                                     -2.0785659081932284e-01
2                                      1.5522863921834951e-01
3                                     -2.0939313791338332e-01
4                                     -1.2680027782408487e-01
5                                     -1.3487571066377146e-01
6                                      1.4251786163910607e-01
7                                      1.4461041241864159e-01
8                                      1.3674319437856397e-01
9                                      1.3686489510636757e-01
10                                     1.4247979293490109e-01
11                                    -1.3778772997621491e-01
12                                    -4.2076531130349260e-01
13                                     2.7584979718862601e-01
14                                     2.7560657112156783e-01
15                                     1.5144384943774480e-01
16                                     1.4915409582722861e-01
17                                     6.5445277125328261e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8704524574303667e+00
1                                      3.9194490443027741e+00
2                                      3.5830525607497901e+00
3                                      3.9156449709575449e+00
4                                      3.8701697826283814e+00
5                                      3.8810465308664277e+00
6                                      9.6516284832881960e-01
7                                      9.6403070744067565e-01
8                                      9.6980832985707144e-01
9                                      9.7012732845670280e-01
10                                     9.6512067068112106e-01
11                                     3.7525895618988390e+00
12                                     3.3528429918933131e+00
13                                     9.2966453643791536e-01
14                                     9.2961389558001395e-01
15                                     9.7045564863378464e-01
16                                     9.6831261197801610e-01
17                                     6.9592890829375875e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8704524574304955e+00
1                                      3.9194490443026737e+00
2                                      3.5830525607495831e+00
3                                      3.9156449709575387e+00
4                                      3.8701697826286665e+00
5                                      3.8810465308665743e+00
6                                      9.6516284832883070e-01
7                                      9.6403070744065522e-01
8                                      9.6980832985703558e-01
9                                      9.7012732845666438e-01
10                                     9.6512067068112672e-01
11                                     3.7525895618987359e+00
12                                     3.3528429918933398e+00
13                                     9.2966453643791291e-01
14                                     9.2961389558001062e-01
15                                     9.7045564863376277e-01
16                                     9.6831261197802454e-01
17                                     6.9592890829373033e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 610
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671586296593277e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 610
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671586296593277e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8899401046025503e+01
   &eCorr [&Type "Double"]      -3.8541753627029327e+00
   &eXC [&Type "Double"]      -9.2753576408728435e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 610
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0028638600000001e-01
   &NPoints [&Type "Integer"] 1716
   &SurfaceArea [&Type "Double"]       6.3716766697300000e+02
$End
$SCF_Timings
   &GeometryIndex 610
   &TOTAL [&Type "Double"]       1.3995654999999999e+01
   &PREP [&Type "Double"]       6.0786709999999999e+00
   &FOCK [&Type "Double"]       1.2086414000000000e+01
   &DENS [&Type "Double"]       1.0045300000000168e-01
   &ETOT [&Type "Double"]       8.0977000000000743e-02
   &POP [&Type "Double"]       2.5291989999999984e+00
   &TRAFO [&Type "Double"]       7.7092999999997858e-02
   &DIIS [&Type "Double"]       7.1321999999998553e-02
   &SOSCF [&Type "Double"]       3.7517099999999637e-01
   &XC [&Type "Double"]       2.6786059999999985e+00
   &FOCKSTART [&Type "Double"]       3.6705999999998795e-02
   &SOLV [&Type "Double"]       9.2220900000000050e-01
   &SOLV_INIT [&Type "Double"]       1.5561900000000062e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.2425899999998613e-01
   &INT_DENS [&Type "Double"]       1.2231899999998674e-01
   &INT_DENSIO [&Type "Double"]       3.9896068930000006e+03
   &INT_FUNC [&Type "Double"]       1.0573999999997419e-02
   &INT_POT [&Type "Double"]       1.2864499999999968e-01
   &INT_POTIO [&Type "Double"]       4.2319999999804736e-03
   &INT_SUM [&Type "Double"]       3.6490000000011236e-03
   &SPLITRIJ [&Type "Double"]       8.3286000000000371e-01
   &COSX [&Type "Double"]       7.5311719999999971e+00
$End
$VdW_Correction
   &GeometryIndex 610
   &vdW [&Type "Double"]      -3.3527668836295474e-02
$End
$Single_Point_Data
   &GeometryIndex 610
   &FinalEnergy [&Type "Double"]      -1.9671921573281641e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 610
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7230599063755649e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7385780283434215e+01
1                                      1.5432981878267569e+01
2                                     -7.9574359726734356e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4188274860093117e+01
1                                     -1.3532241576395027e+01
2                                      9.5169371430150740e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1975054233410987e+00
1                                      1.9007403018725419e+00
2                                      1.5595011703416384e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 611
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.643398596279    4.153014714345    3.855002159864
              C     -3.351611651423    5.139946125069    3.032027988513
              C     -1.107119646181    3.807829618328    3.408837633566
              C     -1.194677400407    1.465055635878    4.617058318225
              C     -3.483132195878    0.474707874438    5.442784343371
              C     -5.711758118759    1.819228078556    5.064542752474
              H     -7.374269496395    5.198149715910    3.543192236483
              H     -7.495960932768    1.044798241921    5.698439026731
              H     -3.303897674478    6.952649106844    2.079060326155
              H      0.536981018106    0.406993804229    4.897796047048
              H     -3.530240485177   -1.349123155350    6.368491257731
              C      1.376270670409    4.918966410236    2.595422855560
              N      2.598406148764    6.427081315248    4.654352348627
              H      2.830929465622    5.300948438933    6.197476257487
              H      1.386550039587    7.815642780485    5.210573815567
              H      1.136061188883    6.166471049797    0.978406023783
              H      2.719988557536    3.414999275101    2.054253217777
              Cu     5.842773070399    7.961463568044    3.837272029358
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 611
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2734491588512498e-01
1                                     -2.0757735284646994e-01
2                                      1.5404081352610177e-01
3                                     -2.0953694007654278e-01
4                                     -1.2671390383513881e-01
5                                     -1.3498885472807043e-01
6                                      1.4247206109758337e-01
7                                      1.4458018500608516e-01
8                                      1.3666179413783275e-01
9                                      1.3685968749245192e-01
10                                     1.4246045702145294e-01
11                                    -1.3541417516808441e-01
12                                    -4.2138664080836019e-01
13                                     2.7573257161411224e-01
14                                     2.7557187589248677e-01
15                                     1.5076457501294238e-01
16                                     1.4957154008007478e-01
17                                     6.5424722246659073e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 611
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3490422828887283e-01
1                                     -1.1120332608289285e-01
2                                     -1.6458994512819380e-01
3                                     -1.1148738287311399e-01
4                                     -1.3490184205005562e-01
5                                     -1.3397489444738486e-01
6                                      1.5060934987699115e-01
7                                      1.5051823700137801e-01
8                                      1.5274222086314138e-01
9                                      1.5272202701142479e-01
10                                     1.5062506992324654e-01
11                                    -2.2337886376645688e-01
12                                    -1.5048304318949768e-02
13                                     1.9772355730226454e-01
14                                     1.9797195699979386e-01
15                                     1.5052796656391654e-01
16                                     1.5458769354606694e-01
17                                     5.7146070786764014e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 611
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4074079867537843e+00
1                                      1.3874401455379681e+00
2                                      9.7324840765971343e-01
3                                      1.3407414988834769e+00
4                                      9.7677715430186196e-01
5                                      1.3357508917560006e+00
6                                      9.0337405656996328e-01
7                                      1.4094886790756829e+00
8                                      9.7704929148595365e-01
9                                      1.3851386813814150e+00
10                                     9.7333687550690628e-01
11                                     9.6772698615033226e-01
12                                     8.5640111080435244e-01
13                                     9.7886815267052418e-01
14                                     9.7716463902221551e-01
15                                     9.0976358484718611e-01
16                                     9.0953532216841082e-01
17                                     6.4527582977297049e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1273449158851259e+00
1                                      6.2075773528464699e+00
2                                      5.8459591864739053e+00
3                                      6.2095369400765472e+00
4                                      6.1267139038351379e+00
5                                      6.1349888547280722e+00
6                                      8.5752793890241663e-01
7                                      8.5541981499391495e-01
8                                      8.6333820586216725e-01
9                                      8.6314031250754764e-01
10                                     8.5753954297854751e-01
11                                     6.1354141751680809e+00
12                                     7.4213866408083611e+00
13                                     7.2426742838588787e-01
14                                     7.2442812410751356e-01
15                                     8.4923542498705795e-01
16                                     8.5042845991992499e-01
17                                     2.8345752777533409e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2734491588512586e-01
1                                     -2.0757735284646994e-01
2                                      1.5404081352609467e-01
3                                     -2.0953694007654722e-01
4                                     -1.2671390383513792e-01
5                                     -1.3498885472807221e-01
6                                      1.4247206109758337e-01
7                                      1.4458018500608505e-01
8                                      1.3666179413783275e-01
9                                      1.3685968749245236e-01
10                                     1.4246045702145249e-01
11                                    -1.3541417516808085e-01
12                                    -4.2138664080836108e-01
13                                     2.7573257161411213e-01
14                                     2.7557187589248644e-01
15                                     1.5076457501294205e-01
16                                     1.4957154008007501e-01
17                                     6.5424722246659073e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8702381635481711e+00
1                                      3.9184678021982471e+00
2                                      3.5835326251046364e+00
3                                      3.9149711583464546e+00
4                                      3.8698524624778177e+00
5                                      3.8811488300320889e+00
6                                      9.6516567734188863e-01
7                                      9.6403819439118155e-01
8                                      9.6979210184780185e-01
9                                      9.6998469987142411e-01
10                                     9.6511754823017948e-01
11                                     3.7529780847272676e+00
12                                     3.3524274070536730e+00
13                                     9.2975437017306128e-01
14                                     9.2963015748803590e-01
15                                     9.7058753792683761e-01
16                                     9.6926147975412502e-01
17                                     6.9620812041384283e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8702381635481711e+00
1                                      3.9184678021981840e+00
2                                      3.5835326251047324e+00
3                                      3.9149711583465185e+00
4                                      3.8698524624778115e+00
5                                      3.8811488300320960e+00
6                                      9.6516567734192316e-01
7                                      9.6403819439122052e-01
8                                      9.6979210184776266e-01
9                                      9.6998469987143465e-01
10                                     9.6511754823014440e-01
11                                     3.7529780847272312e+00
12                                     3.3524274070537725e+00
13                                     9.2975437017306473e-01
14                                     9.2963015748805122e-01
15                                     9.7058753792680919e-01
16                                     9.6926147975412302e-01
17                                     6.9620812041382862e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 611
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671592217299703e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 611
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671592217299703e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8904678476420187e+01
   &eCorr [&Type "Double"]      -3.8544784915600547e+00
   &eXC [&Type "Double"]      -9.2759156967980246e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 611
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0030327100000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3678427210400002e+02
$End
$SCF_Timings
   &GeometryIndex 611
   &TOTAL [&Type "Double"]       1.5125686000000002e+01
   &PREP [&Type "Double"]       3.8585219999999998e+00
   &FOCK [&Type "Double"]       1.2408761000000005e+01
   &DENS [&Type "Double"]       2.0278500000000044e-01
   &ETOT [&Type "Double"]       1.0518400000000216e-01
   &POP [&Type "Double"]       3.0508720000000018e+00
   &TRAFO [&Type "Double"]       1.0945700000000080e-01
   &DIIS [&Type "Double"]       3.5850299999999979e-01
   &SOSCF [&Type "Double"]       3.1252599999999919e-01
   &XC [&Type "Double"]       2.9927619999999955e+00
   &FOCKSTART [&Type "Double"]       3.6720000000000308e-02
   &SOLV [&Type "Double"]       1.1968339999999982e+00
   &SOLV_INIT [&Type "Double"]       1.4406800000000031e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000020559128e-06
   &INT_PREP [&Type "Double"]       2.0999999996718088e-05
   &INT_BF [&Type "Double"]       1.5109000000000261e-01
   &INT_DENS [&Type "Double"]       1.3300799999999846e-01
   &INT_DENSIO [&Type "Double"]       4.1938574659999995e+03
   &INT_FUNC [&Type "Double"]       1.3629999999987596e-02
   &INT_POT [&Type "Double"]       1.2458699999997780e-01
   &INT_POTIO [&Type "Double"]       6.7860000000150578e-03
   &INT_SUM [&Type "Double"]       2.5779999999997472e-03
   &SPLITRIJ [&Type "Double"]       2.2026119999999993e+00
   &COSX [&Type "Double"]       6.9258999999999977e+00
$End
$VdW_Correction
   &GeometryIndex 611
   &vdW [&Type "Double"]      -3.3537839282310092e-02
$End
$Single_Point_Data
   &GeometryIndex 611
   &FinalEnergy [&Type "Double"]      -1.9671927595692528e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 611
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4906652665417623e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.0655329689000369e-05
1                                     -5.6366288507329310e-05
2                                      2.9253940209124541e-05
3                                      6.6053373259086128e-05
4                                      8.6177334638581546e-05
5                                     -1.0043833709576943e-04
6                                      4.4088321012513315e-04
7                                     -3.3964569472116440e-04
8                                     -3.8502260581558533e-05
9                                     -1.0625108239499620e-04
10                                    -4.0646850969384453e-05
11                                     9.3973406008484838e-05
12                                     4.9983005385469440e-05
13                                     1.6545508469307808e-05
14                                    -7.2576031663377193e-06
15                                    -2.6957014834883409e-05
16                                     3.9873256656612497e-05
17                                    -2.4255102444446539e-05
18                                     7.3033699050723466e-06
19                                     5.0974774459961727e-06
20                                    -8.2913173810476032e-06
21                                    -4.8926755855484890e-07
22                                    -4.3345230744384346e-06
23                                    -1.4871460518256952e-05
24                                    -4.5112553659643886e-06
25                                     4.9236504579903062e-07
26                                     4.1460516418775255e-06
27                                    -4.1769059030848554e-06
28                                     1.1990124434519138e-05
29                                    -3.7737631259077964e-05
30                                    -1.0886930791134696e-07
31                                    -3.8950690825858051e-06
32                                    -1.4559721761052706e-05
33                                    -7.1019767355037285e-03
34                                     8.0332556788037263e-03
35                                     3.0840424934550875e-03
36                                     9.5199724759721443e-05
37                                    -4.8742651701836953e-04
38                                    -2.1594810872301476e-04
39                                     1.0264653900762376e-05
40                                     1.8912717570210795e-05
41                                     4.1450114214065673e-06
42                                    -9.9343371839763489e-05
43                                     2.4953444862717766e-05
44                                    -1.8802627671992480e-05
45                                     2.9230032994871625e-04
46                                    -2.7549831285004437e-04
47                                    -8.5371293439480661e-05
48                                     6.3307143900203896e-03
49                                    -7.0564557159780656e-03
50                                    -2.6475325612457549e-03
51                                     6.1767713207365785e-05
52                                     2.6970962545179705e-05
53                                    -1.9929511935179163e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 612
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.642297307716    4.154475248860    3.857253057883
              C     -3.350142034161    5.140523948874    3.034337026810
              C     -1.106371640633    3.806626026579    3.409164194520
              C     -1.195088810854    1.462859149989    4.615281615209
              C     -3.483980665598    0.473184404488    5.440801994427
              C     -5.711796168857    1.819547356391    5.064641187263
              H     -7.372591589500    5.201067831079    3.547088404574
              H     -7.496277983105    1.045786620072    5.698582111930
              H     -3.301529250202    6.954000585582    2.082870134928
              H      0.535993900988    0.403504767213    4.894982706209
              H     -3.531966717141   -1.351395194589    6.364997743295
              C      1.378692564034    4.915246750146    2.595134373238
              N      2.596590879867    6.429857903242    4.653212991151
              H      2.828109734729    5.307104397651    6.198988646473
              H      1.382925663277    7.818335401112    5.205082415541
              H      1.137380420093    6.161583694306    0.976916838999
              H      2.723690849182    3.410920012760    2.058161226112
              Cu     5.840552117159    7.965593694256    3.837491969759
$End
$SCF_Energy
   &GeometryIndex 612
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671592089574799e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 612
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671592089574799e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8904380628063251e+01
   &eCorr [&Type "Double"]      -3.8544539052949558e+00
   &eXC [&Type "Double"]      -9.2758834533358211e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 612
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029475900000000e-01
   &NPoints [&Type "Integer"] 1711
   &SurfaceArea [&Type "Double"]       6.3681025539799998e+02
$End
$SCF_Timings
   &GeometryIndex 612
   &TOTAL [&Type "Double"]       1.2797730000000000e+01
   &PREP [&Type "Double"]       3.9303849999999998e+00
   &FOCK [&Type "Double"]       1.0550792999999999e+01
   &DENS [&Type "Double"]       1.4047700000000063e-01
   &ETOT [&Type "Double"]       9.0669999999997586e-02
   &TRAFO [&Type "Double"]       5.9094999999999231e-02
   &DIIS [&Type "Double"]       6.3899000000000150e-02
   &SOSCF [&Type "Double"]       7.2540499999999852e-01
   &XC [&Type "Double"]       2.3741340000000024e+00
   &FOCKSTART [&Type "Double"]       3.6050999999998723e-02
   &SOLV [&Type "Double"]       1.0164330000000010e+00
   &SOLV_INIT [&Type "Double"]       1.2395600000000018e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       8.9999999985934664e-06
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9                                      1.3674070871265531e-01
10                                     1.4245746048511765e-01
11                                    -1.3489151227475560e-01
12                                    -4.2154924595678533e-01
13                                     2.7571401856099409e-01
14                                     2.7559288125283699e-01
15                                     1.5062274555422484e-01
16                                     1.4979049044765014e-01
17                                     6.5401940245475743e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 615
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3489880546007704e-01
1                                     -1.1137814163042759e-01
2                                     -1.6454311112446440e-01
3                                     -1.1148624113019157e-01
4                                     -1.3490442315688611e-01
5                                     -1.3398853076523931e-01
6                                      1.5061816168479891e-01
7                                      1.5051684017276223e-01
8                                      1.5276414192063270e-01
9                                      1.5271426503553198e-01
10                                     1.5061807245517456e-01
11                                    -2.2244978909607127e-01
12                                    -1.5368427110607819e-02
13                                     1.9769879614996999e-01
14                                     1.9778132516405678e-01
15                                     1.5058561953361427e-01
16                                     1.5449317143502339e-01
17                                     5.7122707592198907e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 615
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4079485714965050e+00
1                                      1.3868948403872601e+00
2                                      9.7321509878732859e-01
3                                      1.3396786738223123e+00
4                                      9.7681668421962331e-01
5                                      1.3371710257536664e+00
6                                      9.0325863708044962e-01
7                                      1.4088502040579058e+00
8                                      9.7700500627256748e-01
9                                      1.3857355894349721e+00
10                                     9.7333009813995819e-01
11                                     9.6772191387741235e-01
12                                     8.5646686801477256e-01
13                                     9.7888673873216525e-01
14                                     9.7693443037678140e-01
15                                     9.0974289729682567e-01
16                                     9.0962157415996825e-01
17                                     6.4563078109026739e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1272999581524301e+00
1                                      6.2082061286116472e+00
2                                      5.8459827950520609e+00
3                                      6.2090714144333408e+00
4                                      6.1267827677229985e+00
5                                      6.1349906657195437e+00
6                                      8.5749650643138553e-01
7                                      8.5541857519041198e-01
8                                      8.6324813792326704e-01
9                                      8.6325929128734513e-01
10                                     8.5754253951488213e-01
11                                     6.1348915122747520e+00
12                                     7.4215492459567889e+00
13                                     7.2428598143900591e-01
14                                     7.2440711874716268e-01
15                                     8.4937725444577483e-01
16                                     8.5020950955235008e-01
17                                     2.8345980597545250e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2729995815243011e-01
1                                     -2.0820612861164722e-01
2                                      1.5401720494793913e-01
3                                     -2.0907141443334076e-01
4                                     -1.2678276772299846e-01
5                                     -1.3499066571954366e-01
6                                      1.4250349356861447e-01
7                                      1.4458142480958802e-01
8                                      1.3675186207673296e-01
9                                      1.3674070871265487e-01
10                                     1.4245746048511787e-01
11                                    -1.3489151227475205e-01
12                                    -4.2154924595678889e-01
13                                     2.7571401856099409e-01
14                                     2.7559288125283732e-01
15                                     1.5062274555422517e-01
16                                     1.4979049044764992e-01
17                                     6.5401940245475032e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8702320585233068e+00
1                                      3.9176739161575407e+00
2                                      3.5839321424593908e+00
3                                      3.9160406184145327e+00
4                                      3.8699289620967914e+00
5                                      3.8811429242994961e+00
6                                      9.6515738361501024e-01
7                                      9.6403699782233054e-01
8                                      9.6980076200333820e-01
9                                      9.6998385473429349e-01
10                                     9.6511921918616017e-01
11                                     3.7530597905173018e+00
12                                     3.3529340047915746e+00
13                                     9.2972600334218525e-01
14                                     9.2975737320862772e-01
15                                     9.7049674131923092e-01
16                                     9.6948119601011329e-01
17                                     6.9670302680059137e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8702320585233627e+00
1                                      3.9176739161577840e+00
2                                      3.5839321424597106e+00
3                                      3.9160406184147520e+00
4                                      3.8699289620967061e+00
5                                      3.8811429242994899e+00
6                                      9.6515738361498937e-01
7                                      9.6403699782233543e-01
8                                      9.6980076200338083e-01
9                                      9.6998385473433790e-01
10                                     9.6511921918615917e-01
11                                     3.7530597905173968e+00
12                                     3.3529340047915461e+00
13                                     9.2972600334218303e-01
14                                     9.2975737320861507e-01
15                                     9.7049674131922847e-01
16                                     9.6948119601014104e-01
17                                     6.9670302680054164e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 615
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671592056959473e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 615
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671592056959473e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8904180419248945e+01
   &eCorr [&Type "Double"]      -3.8544404261216063e+00
   &eXC [&Type "Double"]      -9.2758620845370558e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 615
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0028181700000000e-01
   &NPoints [&Type "Integer"] 1709
   &SurfaceArea [&Type "Double"]       6.3674586832800003e+02
$End
$SCF_Timings
   &GeometryIndex 615
   &TOTAL [&Type "Double"]       1.3281844000000001e+01
   &PREP [&Type "Double"]       4.0160529999999994e+00
   &FOCK [&Type "Double"]       1.0739028999999999e+01
   &DENS [&Type "Double"]       6.9625999999999522e-02
   &ETOT [&Type "Double"]       6.0268000000000654e-02
   &POP [&Type "Double"]       3.1489570000000029e+00
   &TRAFO [&Type "Double"]       5.7394999999999641e-02
   &DIIS [&Type "Double"]       7.0801999999999587e-02
   &SOSCF [&Type "Double"]       2.5207499999999872e-01
   &XC [&Type "Double"]       4.1599970000000015e+00
   &FOCKSTART [&Type "Double"]       2.7891000000001220e-02
   &SOLV [&Type "Double"]       1.5769090000000023e+00
   &SOLV_INIT [&Type "Double"]       1.6060699999999972e-01
   &INT_BF [&Type "Double"]       9.5792000000004762e-02
   &INT_DENS [&Type "Double"]       9.2513999999998653e-02
   &INT_DENSIO [&Type "Double"]       2.2909130420000001e+03
   &INT_FUNC [&Type "Double"]       8.1380000000068620e-03
   &INT_POT [&Type "Double"]       1.0608500000000820e-01
   &INT_POTIO [&Type "Double"]       2.4949999999863692e-03
   &INT_SUM [&Type "Double"]       1.6389999999981697e-03
   &SPLITRIJ [&Type "Double"]       5.3201400000000110e-01
   &COSX [&Type "Double"]       5.2355069999999984e+00
$End
$VdW_Correction
   &GeometryIndex 615
   &vdW [&Type "Double"]      -3.3539066805924306e-02
$End
$Single_Point_Data
   &GeometryIndex 615
   &FinalEnergy [&Type "Double"]      -1.9671927447627531e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 615
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7223151528766456e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7369152709089072e+01
1                                      1.5465229743145672e+01
2                                     -8.0699206184451966e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4175151575113262e+01
1                                     -1.3559702620236759e+01
2                                      9.5849532040619367e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1940011339758101e+00
1                                      1.9055271229089126e+00
2                                      1.5150325856167401e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 616
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.635763255729    4.159328243821    3.865550295833
              C     -3.342199786488    5.140935095352    3.041803018048
              C     -1.101891203588    3.799257328373    3.408978813418
              C     -1.195578039333    1.451979420185    4.607701279970
              C     -3.486282479394    0.466148356729    5.433422996967
              C     -5.710446399319    1.820471640423    5.065352652396
              H     -7.363412153512    5.212101855482    3.561671307241
              H     -7.496318632918    1.050128862892    5.699540351217
              H     -3.289881405340    6.957130221691    2.095553777101
              H      0.532774239144    0.386937253281    4.882186274409
              H     -3.538304159803   -1.361303260198    6.351701525023
              C      1.386334117485    4.902824861793    2.595857578684
              N      2.590580106429    6.438839803309    4.647712422216
              H      2.815066598650    5.330144279259    6.204688464210
              H      1.371409504610    7.829946843397    5.179881596567
              H      1.147561480480    6.137960287526    0.968574650827
              H      2.712222499427    3.423411848545    2.088606176143
              Cu     5.836022930760    7.972579656153    3.836205458050
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 616
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2726334663968064e-01
1                                     -2.0792671732938395e-01
2                                      1.5280743218249171e-01
3                                     -2.0915054820300494e-01
4                                     -1.2675416635707037e-01
5                                     -1.3506749605300161e-01
6                                      1.4248087852767821e-01
7                                      1.4456871873494748e-01
8                                      1.3669532180154453e-01
9                                      1.3675297529346775e-01
10                                     1.4244687100008202e-01
11                                    -1.3261223279965151e-01
12                                    -4.2214286937284395e-01
13                                     2.7560024974070108e-01
14                                     2.7556576929024157e-01
15                                     1.4999754252338848e-01
16                                     1.5018596901208325e-01
17                                     6.5381564864781794e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 616
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3493172541742116e-01
1                                     -1.1138147952686772e-01
2                                     -1.6343152625292223e-01
3                                     -1.1141600776516292e-01
4                                     -1.3493390114064763e-01
5                                     -1.3403447946091607e-01
6                                      1.5059727749918672e-01
7                                      1.5050566591739545e-01
8                                      1.5273662997083426e-01
9                                      1.5275083495258612e-01
10                                     1.5060789386611773e-01
11                                    -2.2055756266474358e-01
12                                    -1.4753620686815516e-02
13                                     1.9769484064238052e-01
14                                     1.9780338952709653e-01
15                                     1.5102390279214783e-01
16                                     1.5027433016186464e-01
17                                     5.7144553758575256e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 616
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4080453144734326e+00
1                                      1.3869088099546982e+00
2                                      9.7322095033092892e-01
3                                      1.3393418144576157e+00
4                                      9.7687099930543297e-01
5                                      1.3376239530045497e+00
6                                      9.0364166191172191e-01
7                                      1.4085772991780801e+00
8                                      9.7710090337705968e-01
9                                      1.3858973178183802e+00
10                                     9.7332459715758590e-01
11                                     9.6770029040461869e-01
12                                     8.5527162493743891e-01
13                                     9.7881502824952060e-01
14                                     9.7925362413603501e-01
15                                     9.0981250423132987e-01
16                                     9.0987480678235610e-01
17                                     6.4602742843229333e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1272633466396789e+00
1                                      6.2079267173293804e+00
2                                      5.8471925678175083e+00
3                                      6.2091505482030058e+00
4                                      6.1267541663570766e+00
5                                      6.1350674960530007e+00
6                                      8.5751912147232168e-01
7                                      8.5543128126505263e-01
8                                      8.6330467819845591e-01
9                                      8.6324702470653292e-01
10                                     8.5755312899991754e-01
11                                     6.1326122327996524e+00
12                                     7.4221428693728457e+00
13                                     7.2439975025929904e-01
14                                     7.2443423070975810e-01
15                                     8.5000245747661163e-01
16                                     8.4981403098791719e-01
17                                     2.8346184351352193e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2726334663967886e-01
1                                     -2.0792671732938039e-01
2                                      1.5280743218249171e-01
3                                     -2.0915054820300583e-01
4                                     -1.2675416635707659e-01
5                                     -1.3506749605300072e-01
6                                      1.4248087852767832e-01
7                                      1.4456871873494737e-01
8                                      1.3669532180154409e-01
9                                      1.3675297529346708e-01
10                                     1.4244687100008246e-01
11                                    -1.3261223279965240e-01
12                                    -4.2214286937284573e-01
13                                     2.7560024974070096e-01
14                                     2.7556576929024190e-01
15                                     1.4999754252338837e-01
16                                     1.5018596901208281e-01
17                                     6.5381564864780728e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8702401938858495e+00
1                                      3.9168132548948460e+00
2                                      3.5845184465997804e+00
3                                      3.9154333358087774e+00
4                                      3.8697420420797313e+00
5                                      3.8813232608043737e+00
6                                      9.6516126608420605e-01
7                                      9.6404128194017424e-01
8                                      9.6979439238440956e-01
9                                      9.6984024593103058e-01
10                                     9.6511863584479174e-01
11                                     3.7534285364247388e+00
12                                     3.3524810820572242e+00
13                                     9.2981353526210486e-01
14                                     9.2977178389375181e-01
15                                     9.7060845398354223e-01
16                                     9.7053222257499638e-01
17                                     6.9697790694637263e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8702401938858246e+00
1                                      3.9168132548948771e+00
2                                      3.5845184465998701e+00
3                                      3.9154333358089115e+00
4                                      3.8697420420797517e+00
5                                      3.8813232608042769e+00
6                                      9.6516126608422659e-01
7                                      9.6404128194018501e-01
8                                      9.6979439238441723e-01
9                                      9.6984024593107954e-01
10                                     9.6511863584479785e-01
11                                     3.7534285364248641e+00
12                                     3.3524810820572277e+00
13                                     9.2981353526211474e-01
14                                     9.2977178389375559e-01
15                                     9.7060845398357798e-01
16                                     9.7053222257500038e-01
17                                     6.9697790694632999e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 616
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671593490114251e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 616
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671593490114251e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8909630408192825e+01
   &eCorr [&Type "Double"]      -3.8547472861791201e+00
   &eXC [&Type "Double"]      -9.2764377694371944e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 616
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029855700000000e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3632294765400002e+02
$End
$SCF_Timings
   &GeometryIndex 616
   &TOTAL [&Type "Double"]       1.6301957000000002e+01
   &PREP [&Type "Double"]       7.1256089999999999e+00
   &FOCK [&Type "Double"]       1.3012821999999996e+01
   &DENS [&Type "Double"]       2.2681600000000302e-01
   &ETOT [&Type "Double"]       1.2948800000000205e-01
   &POP [&Type "Double"]       3.2707790000000010e+00
   &TRAFO [&Type "Double"]       1.3097300000000089e-01
   &DIIS [&Type "Double"]       1.2857060000000011e+00
   &SOSCF [&Type "Double"]       4.4370999999999938e-01
   &XC [&Type "Double"]       2.9508979999999951e+00
   &FOCKSTART [&Type "Double"]       4.5701999999994136e-02
   &SOLV [&Type "Double"]       1.5401469999999975e+00
   &SOLV_INIT [&Type "Double"]       1.6872099999999968e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.5001299999996398e-01
   &INT_DENS [&Type "Double"]       1.3582700000003989e-01
   &INT_DENSIO [&Type "Double"]       7.2948998929999998e+03
   &INT_FUNC [&Type "Double"]       1.4286000000030441e-02
   &INT_POT [&Type "Double"]       1.1111499999996965e-01
   &INT_POTIO [&Type "Double"]       8.2180000000153797e-03
   &INT_SUM [&Type "Double"]       2.6729999999961507e-03
   &SPLITRIJ [&Type "Double"]       1.0314459999999981e+00
   &COSX [&Type "Double"]       7.8010910000000075e+00
$End
$VdW_Correction
   &GeometryIndex 616
   &vdW [&Type "Double"]      -3.3549393395861937e-02
$End
$Single_Point_Data
   &GeometryIndex 616
   &FinalEnergy [&Type "Double"]      -1.9671928984048209e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 616
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.9719060897120952e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.7534515229623242e-07
1                                     -2.9421179739865869e-05
2                                      2.0724860680255347e-05
3                                      5.6953654285725854e-05
4                                      3.3346357928563567e-05
5                                     -5.9142335048339778e-05
6                                      2.2087079820397201e-04
7                                     -1.5419295730945980e-04
8                                     -4.2898708936983562e-05
9                                     -5.0770130736184523e-05
10                                    -3.1717348820821953e-05
11                                     5.6487334999050489e-05
12                                     3.1097453274126191e-05
13                                     5.7522513306870922e-06
14                                     1.1229802395156636e-06
15                                    -1.6984621947790522e-05
16                                     2.1204937024170545e-05
17                                    -1.7977517025635406e-05
18                                     6.9186368713313514e-06
19                                     5.3331812437784197e-06
20                                    -5.4579120064960314e-06
21                                    -1.1431442134614300e-06
22                                    -5.3805147161922545e-06
23                                    -1.4796708047812098e-05
24                                     2.7494960765216819e-06
25                                     7.7780421761129226e-06
26                                     2.2997302134769105e-06
27                                    -1.2821298580407081e-05
28                                     7.0950626448007363e-06
29                                    -2.5328925278256831e-05
30                                    -3.5843153799133689e-06
31                                    -5.2283963925445188e-06
32                                    -1.5610779493276209e-05
33                                     1.1195874670914105e-03
34                                    -1.1928520039373122e-03
35                                    -3.2916947038716680e-04
36                                     5.2235307069627623e-05
37                                    -3.0668746756335358e-04
38                                    -1.2010720229602247e-04
39                                     1.3569960535724098e-05
40                                     6.8088448891712053e-06
41                                     4.3062705628598048e-06
42                                    -6.6736320066124503e-05
43                                     1.8707624155068364e-05
44                                    -1.6568821783057762e-05
45                                     1.5095908462879376e-04
46                                    -1.5291335080546591e-04
47                                    -3.5226190316711356e-06
48                                    -1.5488032438330914e-03
49                                     1.7541741199982416e-03
50                                     5.5900405625624640e-04
51                                     4.5225869627659463e-05
52                                     1.8192682927287303e-05
53                                     6.6356800218218457e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 617
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.635160694049    4.160164491747    3.866930054563
              C     -3.341323748678    5.141330462081    3.043460719882
              C     -1.101417106950    3.798550972637    3.409454167146
              C     -1.195878551841    1.450600621863    4.606699613724
              C     -3.486901027767    0.465110354873    5.432066531688
              C     -5.710562251234    1.820566970084    5.065290654947
              H     -7.362457277424    5.213814608289    3.564029527160
              H     -7.496619302375    1.050602978354    5.699422600680
              H     -3.288452821492    6.958020654528    2.098216430117
              H      0.532131656446    0.384746066070    4.880530077174
              H     -3.539485002955   -1.362838610035    6.349324750698
              C      1.387789141725    4.900617468222    2.595883681287
              N      2.589591183506    6.440753955980    4.646956785276
              H      2.813426068527    5.334280757647    6.205627254926
              H      1.369467867500    7.831888615027    5.176430526678
              H      1.148573198526    6.134668179939    0.967477860188
              H      2.714344874644    3.420910883978    2.091240081788
              Cu     5.834827755453    7.975033166728    3.835947320397
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 617
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2722794821634853e-01
1                                     -2.0805696317812750e-01
2                                      1.5282275612667817e-01
3                                     -2.0902023758828925e-01
4                                     -1.2684614283949891e-01
5                                     -1.3500416726167686e-01
6                                      1.4247793288672850e-01
7                                      1.4455403803426403e-01
8                                      1.3669700545584673e-01
9                                      1.3674478023174852e-01
10                                     1.4241747660716175e-01
11                                    -1.3252707871745351e-01
12                                    -4.2218684983902044e-01
13                                     2.7558931255936692e-01
14                                     2.7558078489253912e-01
15                                     1.4995247927203814e-01
16                                     1.5027401242551530e-01
17                                     6.5375880914877982e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 617
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3492881175011728e-01
1                                     -1.1141279651669489e-01
2                                     -1.6341412307475522e-01
3                                     -1.1144181049604640e-01
4                                     -1.3493598950034968e-01
5                                     -1.3403455567284972e-01
6                                      1.5060005697446588e-01
7                                      1.5050417257703730e-01
8                                      1.5273070321046600e-01
9                                      1.5275550346419053e-01
10                                     1.5060508626271241e-01
11                                    -2.2028466514645739e-01
12                                    -1.4843878588210124e-02
13                                     1.9767949934951579e-01
14                                     1.9774949995128632e-01
15                                     1.5104848222599532e-01
16                                     1.5024157050166698e-01
17                                     5.7138205622838711e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 617
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4080977099840570e+00
1                                      1.3867284414454888e+00
2                                      9.7324374282666926e-01
3                                      1.3392233709548462e+00
4                                      9.7689067790690765e-01
5                                      1.3379130214016928e+00
6                                      9.0352889041999063e-01
7                                      1.4084325847442409e+00
8                                      9.7708648955064992e-01
9                                      1.3858711434388495e+00
10                                     9.7339063725725139e-01
11                                     9.6773487688172488e-01
12                                     8.5535932758588296e-01
13                                     9.7883684000872162e-01
14                                     9.7918704532848544e-01
15                                     9.0981624790682691e-01
16                                     9.0988690083686596e-01
17                                     6.4610629788509610e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1272279482163512e+00
1                                      6.2080569631781293e+00
2                                      5.8471772438733209e+00
3                                      6.2090202375882919e+00
4                                      6.1268461428395042e+00
5                                      6.1350041672616751e+00
6                                      8.5752206711327106e-01
7                                      8.5544596196573552e-01
8                                      8.6330299454415360e-01
9                                      8.6325521976825137e-01
10                                     8.5758252339283891e-01
11                                     6.1325270787174517e+00
12                                     7.4221868498390169e+00
13                                     7.2441068744063308e-01
14                                     7.2441921510746077e-01
15                                     8.5004752072796197e-01
16                                     8.4972598757448459e-01
17                                     2.8346241190851227e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2722794821635119e-01
1                                     -2.0805696317812927e-01
2                                      1.5282275612667906e-01
3                                     -2.0902023758829191e-01
4                                     -1.2684614283950424e-01
5                                     -1.3500416726167508e-01
6                                      1.4247793288672894e-01
7                                      1.4455403803426448e-01
8                                      1.3669700545584640e-01
9                                      1.3674478023174863e-01
10                                     1.4241747660716109e-01
11                                    -1.3252707871745173e-01
12                                    -4.2218684983901689e-01
13                                     2.7558931255936692e-01
14                                     2.7558078489253923e-01
15                                     1.4995247927203803e-01
16                                     1.5027401242551541e-01
17                                     6.5375880914877271e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8701410751241969e+00
1                                      3.9167132676588707e+00
2                                      3.5846518841723727e+00
3                                      3.9155264990681866e+00
4                                      3.8696826162613425e+00
5                                      3.8811092405367926e+00
6                                      9.6516200918191331e-01
7                                      9.6403975113938900e-01
8                                      9.6979810923450116e-01
9                                      9.6981923819547133e-01
10                                     9.6512537783548447e-01
11                                     3.7534189616698983e+00
12                                     3.3526397408320125e+00
13                                     9.2981515663040359e-01
14                                     9.2979120905479951e-01
15                                     9.7060134512597918e-01
16                                     9.7055552380742183e-01
17                                     6.9708422169353668e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8701410751240548e+00
1                                      3.9167132676587491e+00
2                                      3.5846518841723043e+00
3                                      3.9155264990680507e+00
4                                      3.8696826162612350e+00
5                                      3.8811092405367980e+00
6                                      9.6516200918190043e-01
7                                      9.6403975113940776e-01
8                                      9.6979810923450416e-01
9                                      9.6981923819549054e-01
10                                     9.6512537783552232e-01
11                                     3.7534189616698104e+00
12                                     3.3526397408320463e+00
13                                     9.2981515663041281e-01
14                                     9.2979120905479551e-01
15                                     9.7060134512594809e-01
16                                     9.7055552380741683e-01
17                                     6.9708422169360773e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 617
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671593361938151e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 617
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671593361938151e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8909438459033240e+01
   &eCorr [&Type "Double"]      -3.8547306783851756e+00
   &eXC [&Type "Double"]      -9.2764169137418421e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 617
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029318399999999e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3633120576600004e+02
$End
$SCF_Timings
   &GeometryIndex 617
   &TOTAL [&Type "Double"]       1.2687666000000000e+01
   &PREP [&Type "Double"]       3.8261490000000000e+00
   &FOCK [&Type "Double"]       1.0994002000000002e+01
   &DENS [&Type "Double"]       7.0821000000002243e-02
   &ETOT [&Type "Double"]       6.8251000000000950e-02
   &POP [&Type "Double"]       4.5874430000000004e+00
   &TRAFO [&Type "Double"]       5.7392000000000110e-02
   &DIIS [&Type "Double"]       7.5245999999999924e-02
   &SOSCF [&Type "Double"]       2.4778399999999934e-01
   &XC [&Type "Double"]       3.3328000000000015e+00
   &FOCKSTART [&Type "Double"]       3.2718000000003133e-02
   &SOLV [&Type "Double"]       1.5497209999999999e+00
   &SOLV_INIT [&Type "Double"]       2.0654499999999976e-01
   &INT_BF [&Type "Double"]       8.0163000000009532e-02
   &INT_DENS [&Type "Double"]       8.0077999999972782e-02
   &INT_DENSIO [&Type "Double"]       2.2922610019999997e+03
   &INT_FUNC [&Type "Double"]       6.9499999999926843e-03
   &INT_POT [&Type "Double"]       9.0939999999995358e-02
   &INT_POTIO [&Type "Double"]       3.1880000000139574e-03
   &INT_SUM [&Type "Double"]       2.3309999999998610e-03
   &SPLITRIJ [&Type "Double"]       5.6013399999999791e-01
   &COSX [&Type "Double"]       5.3018229999999988e+00
$End
$VdW_Correction
   &GeometryIndex 617
   &vdW [&Type "Double"]      -3.3548478630597366e-02
$End
$Single_Point_Data
   &GeometryIndex 617
   &FinalEnergy [&Type "Double"]      -1.9671928846724456e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 617
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7235605835068917e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7383039105962464e+01
1                                      1.5452678785272937e+01
2                                     -8.1688650106271476e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4186425193944064e+01
1                                     -1.3548889870344183e+01
2                                      9.6571755941750448e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1966139120183996e+00
1                                      1.9037889149287537e+00
2                                      1.4883105835478971e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 618
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.633732328695    4.159565487801    3.865909988640
              C     -3.339587865234    5.139945715932    3.042361055179
              C     -1.100025039350    3.796770827336    3.409008015567
              C     -1.195144090092    1.449222552513    4.606990099711
              C     -3.486475264119    0.464517987819    5.432438275690
              C     -5.709789696392    1.820366042190    5.065006501579
              H     -7.360757536390    5.213513947272    3.562499732108
              H     -7.496086847452    1.051011615184    5.699202331076
              H     -3.286206212891    6.956323422281    2.096544756757
              H      0.532594897378    0.383060252019    4.881334243223
              H     -3.539569703301   -1.363127450784    6.350272110551
              C      1.389515345461    4.898010093793    2.595339286533
              N      2.591461589453    6.438523875573    4.646044589492
              H      2.814885898680    5.332494901440    6.205089367482
              H      1.371602480311    7.830105548235    5.174952691548
              H      1.150746183546    6.131597932622    0.966517054601
              H      2.691331371723    3.445115893719    2.100602478911
              Cu     5.837130778924    7.971803953067    3.834876059673
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 618
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2718967772232848e-01
1                                     -2.0775739543450911e-01
2                                      1.5159559438988879e-01
3                                     -2.0909196468452773e-01
4                                     -1.2674270922616859e-01
5                                     -1.3511802490804303e-01
6                                      1.4243968394485429e-01
7                                      1.4453519519432301e-01
8                                      1.3663970450769436e-01
9                                      1.3677130531499349e-01
10                                     1.4242408760879433e-01
11                                    -1.3035287490512015e-01
12                                    -4.2279125905057491e-01
13                                     2.7547683718416338e-01
14                                     2.7555905396537661e-01
15                                     1.4934596795236021e-01
16                                     1.5069222514456659e-01
17                                     6.5356425072418745e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 618
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3496180606733343e-01
1                                     -1.1140356372480653e-01
2                                     -1.6224173343611259e-01
3                                     -1.1135951643675757e-01
4                                     -1.3496583876605328e-01
5                                     -1.3408418579245218e-01
6                                      1.5058137828103391e-01
7                                      1.5049516880156333e-01
8                                      1.5270478781507579e-01
9                                      1.5279209351024248e-01
10                                     1.5059671908592787e-01
11                                    -2.1817544283124857e-01
12                                    -1.4181559307809621e-02
13                                     1.9768023771391863e-01
14                                     1.9778045106512632e-01
15                                     1.5152809034492332e-01
16                                     1.4560652240639216e-01
17                                     5.7160819733832113e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 618
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4081728570454608e+00
1                                      1.3866674760970064e+00
2                                      9.7329524815565638e-01
3                                      1.3389169717419080e+00
4                                      9.7697063153187425e-01
5                                      1.3383905009896122e+00
6                                      9.0385755358255471e-01
7                                      1.4082265580135356e+00
8                                      9.7717597339095574e-01
9                                      1.3860330545661317e+00
10                                     9.7333129178007693e-01
11                                     9.6773613089234589e-01
12                                     8.5415743501836561e-01
13                                     9.7876014780665166e-01
14                                     9.8157615571567280e-01
15                                     9.0988229290324829e-01
16                                     9.1013313092469228e-01
17                                     6.4650521969477093e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1271896777223276e+00
1                                      6.2077573954345118e+00
2                                      5.8484044056101103e+00
3                                      6.2090919646845268e+00
4                                      6.1267427092261695e+00
5                                      6.1351180249080475e+00
6                                      8.5756031605514593e-01
7                                      8.5546480480567721e-01
8                                      8.6336029549230597e-01
9                                      8.6322869468500651e-01
10                                     8.5757591239120545e-01
11                                     6.1303528749051193e+00
12                                     7.4227912590505776e+00
13                                     7.2452316281583640e-01
14                                     7.2444094603462328e-01
15                                     8.5065403204763945e-01
16                                     8.4930777485543363e-01
17                                     2.8346435749275781e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2718967772232759e-01
1                                     -2.0775739543451177e-01
2                                      1.5159559438988968e-01
3                                     -2.0909196468452684e-01
4                                     -1.2674270922616948e-01
5                                     -1.3511802490804747e-01
6                                      1.4243968394485407e-01
7                                      1.4453519519432279e-01
8                                      1.3663970450769403e-01
9                                      1.3677130531499349e-01
10                                     1.4242408760879455e-01
11                                    -1.3035287490511926e-01
12                                    -4.2279125905057757e-01
13                                     2.7547683718416360e-01
14                                     2.7555905396537672e-01
15                                     1.4934596795236055e-01
16                                     1.5069222514456637e-01
17                                     6.5356425072421942e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8701044197030825e+00
1                                      3.9158111381485767e+00
2                                      3.5853370445487762e+00
3                                      3.9149287532969748e+00
4                                      3.8695276340074027e+00
5                                      3.8812134507388034e+00
6                                      9.6516686481982661e-01
7                                      9.6404847763234724e-01
8                                      9.6978304481150368e-01
9                                      9.6966493903010731e-01
10                                     9.6511749155995230e-01
11                                     3.7537330093596886e+00
12                                     3.3521897246871841e+00
13                                     9.2990492143233150e-01
14                                     9.2980799770383404e-01
15                                     9.7071509781985810e-01
16                                     9.7171009660690266e-01
17                                     6.9734967263380554e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8701044197030701e+00
1                                      3.9158111381485279e+00
2                                      3.5853370445487025e+00
3                                      3.9149287532968202e+00
4                                      3.8695276340074169e+00
5                                      3.8812134507388558e+00
6                                      9.6516686481984115e-01
7                                      9.6404847763242085e-01
8                                      9.6978304481151201e-01
9                                      9.6966493903007811e-01
10                                     9.6511749155999149e-01
11                                     3.7537330093597703e+00
12                                     3.3521897246871539e+00
13                                     9.2990492143233383e-01
14                                     9.2980799770382883e-01
15                                     9.7071509781987730e-01
16                                     9.7171009660690877e-01
17                                     6.9734967263392633e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 618
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671589925486503e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 618
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671589925486503e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8915060455845946e+01
   &eCorr [&Type "Double"]      -3.8550414555758228e+00
   &eXC [&Type "Double"]      -9.2770101911421776e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 618
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0030964400000000e-01
   &NPoints [&Type "Integer"] 1709
   &SurfaceArea [&Type "Double"]       6.3587430908800002e+02
$End
$SCF_Timings
   &GeometryIndex 618
   &TOTAL [&Type "Double"]       1.5598706000000002e+01
   &PREP [&Type "Double"]       4.7339399999999996e+00
   &FOCK [&Type "Double"]       1.2966095999999991e+01
   &DENS [&Type "Double"]       2.1316199999999697e-01
   &ETOT [&Type "Double"]       1.2556699999999843e-01
   &POP [&Type "Double"]       2.6160099999999993e+00
   &TRAFO [&Type "Double"]       1.1576499999999967e-01
   &DIIS [&Type "Double"]       3.4398900000000143e-01
   &SOSCF [&Type "Double"]       4.3273900000000154e-01
   &XC [&Type "Double"]       3.4649120000000035e+00
   &FOCKSTART [&Type "Double"]       4.5169999999997934e-02
   &SOLV [&Type "Double"]       1.2925509999999996e+00
   &SOLV_INIT [&Type "Double"]       1.5743499999999955e-01
   &INT_PREP [&Type "Double"]       2.9999999986429771e-06
   &INT_BF [&Type "Double"]       1.2989899999999288e-01
   &INT_DENS [&Type "Double"]       1.2594400000000672e-01
   &INT_DENSIO [&Type "Double"]       5.9115983470000010e+03
   &INT_FUNC [&Type "Double"]       1.2160999999973221e-02
   &INT_POT [&Type "Double"]       1.0053900000002081e-01
   &INT_POTIO [&Type "Double"]       6.0260000000136316e-03
   &INT_SUM [&Type "Double"]       4.2830000000000368e-03
   &SPLITRIJ [&Type "Double"]       1.2981769999999972e+00
   &COSX [&Type "Double"]       7.3180959999999935e+00
$End
$VdW_Correction
   &GeometryIndex 618
   &vdW [&Type "Double"]      -3.3558882910101062e-02
$End
$Single_Point_Data
   &GeometryIndex 618
   &FinalEnergy [&Type "Double"]      -1.9671925514315603e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 618
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.2260726228889260e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.3740525782895020e-05
1                                     -5.0164268315721261e-05
2                                      2.7710196959242339e-05
3                                      6.5250971504415096e-05
4                                      7.9907499729675574e-05
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4                                     -1.3497302604123718e-01
5                                     -1.3409588798822991e-01
6                                      1.5058880497351423e-01
7                                      1.5049283816307391e-01
8                                      1.5271671681229249e-01
9                                      1.5278895463341235e-01
10                                     1.5058940337707993e-01
11                                    -2.1732428653116553e-01
12                                    -1.4454312842263839e-02
13                                     1.9764603318374196e-01
14                                     1.9761928149770547e-01
15                                     1.5157786261347228e-01
16                                     1.4549423271516926e-01
17                                     5.7140735947875143e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 621
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4085174084546570e+00
1                                      1.3862436012343429e+00
2                                      9.7328516515571506e-01
3                                      1.3382615994303015e+00
4                                      9.7699970824456095e-01
5                                      1.3393459995263230e+00
6                                      9.0375493792940809e-01
7                                      1.4078348949185286e+00
8                                      9.7716380589068819e-01
9                                      1.3864797940264817e+00
10                                     9.7329496042255714e-01
11                                     9.6773322778979498e-01
12                                     8.5420800987172230e-01
13                                     9.7877604594585188e-01
14                                     9.8135644580680192e-01
15                                     9.0987212925368299e-01
16                                     9.1018664620279477e-01
17                                     6.4678988688382555e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1270941166914596e+00
1                                      6.2083497319455336e+00
2                                      5.8482788028018060e+00
3                                      6.2088571090438229e+00
4                                      6.1267574409148207e+00
5                                      6.1351486067029173e+00
6                                      8.5754441038639284e-01
7                                      8.5546791236685982e-01
8                                      8.6331550031283022e-01
9                                      8.6331601205280750e-01
10                                     8.5757046376252966e-01
11                                     6.1298678950449386e+00
12                                     7.4229287352782523e+00
13                                     7.2454945436514229e-01
14                                     7.2441304950322216e-01
15                                     8.5076030729520724e-01
16                                     8.4914859850854862e-01
17                                     2.8346631853022831e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2709411669145965e-01
1                                     -2.0834973194553363e-01
2                                      1.5172119719819399e-01
3                                     -2.0885710904382293e-01
4                                     -1.2675744091482066e-01
5                                     -1.3514860670291728e-01
6                                      1.4245558961360716e-01
7                                      1.4453208763314018e-01
8                                      1.3668449968716978e-01
9                                      1.3668398794719250e-01
10                                     1.4242953623747034e-01
11                                    -1.2986789504493856e-01
12                                    -4.2292873527825225e-01
13                                     2.7545054563485771e-01
14                                     2.7558695049677784e-01
15                                     1.4923969270479276e-01
16                                     1.5085140149145138e-01
17                                     6.5336814697716861e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8700078115559959e+00
1                                      3.9154246406763207e+00
2                                      3.5855326671929211e+00
3                                      3.9157308754060383e+00
4                                      3.8695996620203550e+00
5                                      3.8812447406163830e+00
6                                      9.6516407208397625e-01
7                                      9.6405076998639627e-01
8                                      9.6981007221280913e-01
9                                      9.6966894007612137e-01
10                                     9.6511273363303840e-01
11                                     3.7537044309567902e+00
12                                     3.3526045841599199e+00
13                                     9.2989894235809556e-01
14                                     9.2989425865353281e-01
15                                     9.7065812896444448e-01
16                                     9.7186735094496868e-01
17                                     6.9773741954670498e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8700078115560492e+00
1                                      3.9154246406761803e+00
2                                      3.5855326671926555e+00
3                                      3.9157308754060400e+00
4                                      3.8695996620202120e+00
5                                      3.8812447406165518e+00
6                                      9.6516407208396704e-01
7                                      9.6405076998643746e-01
8                                      9.6981007221285986e-01
9                                      9.6966894007614068e-01
10                                     9.6511273363301975e-01
11                                     3.7537044309569865e+00
12                                     3.3526045841598275e+00
13                                     9.2989894235806392e-01
14                                     9.2989425865353814e-01
15                                     9.7065812896446568e-01
16                                     9.7186735094499332e-01
17                                     6.9773741954670498e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 621
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671589788619413e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 621
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671589788619413e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8914630515109394e+01
   &eCorr [&Type "Double"]      -3.8550065137843283e+00
   &eXC [&Type "Double"]      -9.2769637028893726e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 621
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029232000000000e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3580278644099997e+02
$End
$SCF_Timings
   &GeometryIndex 621
   &TOTAL [&Type "Double"]       1.1060708000000000e+01
   &PREP [&Type "Double"]       3.7960739999999999e+00
   &FOCK [&Type "Double"]       9.2148260000000004e+00
   &DENS [&Type "Double"]       7.5105000000000643e-02
   &ETOT [&Type "Double"]       5.8829999999997717e-02
   &POP [&Type "Double"]       4.2115459999999985e+00
   &TRAFO [&Type "Double"]       6.1967000000000994e-02
   &DIIS [&Type "Double"]       7.7054999999999652e-02
   &SOSCF [&Type "Double"]       2.3924700000000154e-01
   &XC [&Type "Double"]       1.5128400000000024e+00
   &FOCKSTART [&Type "Double"]       2.7928999999999427e-02
   &SOLV [&Type "Double"]       7.9052400000000045e-01
   &SOLV_INIT [&Type "Double"]       1.9453500000000012e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.7522000000006983e-02
   &INT_DENS [&Type "Double"]       8.6113999999970936e-02
   &INT_DENSIO [&Type "Double"]       2.1282432360000003e+03
   &INT_FUNC [&Type "Double"]       7.5679999999920256e-03
   &INT_POT [&Type "Double"]       9.1856999999996525e-02
   &INT_POTIO [&Type "Double"]       8.3870000000052514e-03
   &INT_SUM [&Type "Double"]       3.8029999999977804e-03
   &SPLITRIJ [&Type "Double"]       2.6853310000000006e+00
   &COSX [&Type "Double"]       5.0269630000000012e+00
$End
$VdW_Correction
   &GeometryIndex 621
   &vdW [&Type "Double"]      -3.3559438488660435e-02
$End
$Single_Point_Data
   &GeometryIndex 621
   &FinalEnergy [&Type "Double"]      -1.9671925383004300e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 621
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7232040668083415e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7379768772997284e+01
1                                      1.5464357969950413e+01
2                                     -8.2519914859742405e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4184781999999359e+01
1                                     -1.3558280654365223e+01
2                                      9.7072340938590429e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1949867729979253e+00
1                                      1.9060773155851898e+00
2                                      1.4552426078848024e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 622
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.628320643495    4.163430397805    3.872497765019
              C     -3.332973466045    5.140251262782    3.048520399150
              C     -1.096249686950    3.790886192678    3.409090268791
              C     -1.195491678549    1.440485423568    4.601003666545
              C     -3.488356959598    0.458775026550    5.426354015316
              C     -5.708661255826    1.820985444014    5.065319605468
              H     -7.353183604319    5.222339521360    3.574137748231
              H     -7.496084164047    1.054353776351    5.699655576756
              H     -3.276466333475    6.958828371350    2.106990306560
              H      0.530021170984    0.369797705175    4.871735483560
              H     -3.544739264894   -1.371117398965    6.339518223062
              C      1.397264298706    4.885847690333    2.595330930870
              N      2.586985410202    6.445523745489    4.641282397299
              H      2.804427046037    5.351441214611    6.209662091222
              H      1.362721458638    7.839002545978    5.153666918338
              H      1.158541397339    6.112054219530    0.960407869078
              H      2.678542147752    3.458491957597    2.125570575941
              Cu     5.833918089101    7.977445501804    3.834244797116
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 622
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2706760169552656e-01
1                                     -2.0814092429615272e-01
2                                      1.5058810715162352e-01
3                                     -2.0878850919797998e-01
4                                     -1.2681319475120922e-01
5                                     -1.3515199174473835e-01
6                                      1.4243064648514570e-01
7                                      1.4452522323181682e-01
8                                      1.3662857366365189e-01
9                                      1.3672295066769058e-01
10                                     1.4239195381247605e-01
11                                    -1.2792402879676512e-01
12                                    -4.2353532029318863e-01
13                                     2.7534295628000149e-01
14                                     2.7557270570335701e-01
15                                     1.4868127418040034e-01
16                                     1.5132344765593109e-01
17                                     6.5321373194373322e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 622
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3498351767894690e-01
1                                     -1.1153580181997214e-01
2                                     -1.6095938808328913e-01
3                                     -1.1128472845220649e-01
4                                     -1.3500094650321692e-01
5                                     -1.3414413939686565e-01
6                                      1.5057283082827499e-01
7                                      1.5048561145150841e-01
8                                      1.5269446234185169e-01
9                                      1.5282656565067965e-01
10                                     1.5058275565687063e-01
11                                    -2.1500104771667772e-01
12                                    -1.3748702012940761e-02
13                                     1.9765050502913351e-01
14                                     1.9766013775673041e-01
15                                     1.5210357750826675e-01
16                                     1.4042508933335551e-01
17                                     5.7165673610769829e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 622
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4085859645677639e+00
1                                      1.3862014655558172e+00
2                                      9.7332295612795827e-01
3                                      1.3379511820443810e+00
4                                      9.7708145332675245e-01
5                                      1.3397557917404948e+00
6                                      9.0402864046360254e-01
7                                      1.4074550328291435e+00
8                                      9.7726106215201669e-01
9                                      1.3865104537598911e+00
10                                     9.7338300247293719e-01
11                                     9.6772901616853579e-01
12                                     8.5296921429402472e-01
13                                     9.7868687822721745e-01
14                                     9.8382584632999670e-01
15                                     9.0993032219363368e-01
16                                     9.1042584733353737e-01
17                                     6.4715301259162161e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1270676016955257e+00
1                                      6.2081409242961492e+00
2                                      5.8494118928483800e+00
3                                      6.2087885091979818e+00
4                                      6.1268131947512083e+00
5                                      6.1351519917447348e+00
6                                      8.5756935351485430e-01
7                                      8.5547477676818395e-01
8                                      8.6337142633634789e-01
9                                      8.6327704933230920e-01
10                                     8.5760804618752384e-01
11                                     6.1279240287967616e+00
12                                     7.4235353202931895e+00
13                                     7.2465704371999862e-01
14                                     7.2442729429664299e-01
15                                     8.5131872581959955e-01
16                                     8.4867655234406925e-01
17                                     2.8346786268056277e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2706760169552567e-01
1                                     -2.0814092429614917e-01
2                                      1.5058810715161997e-01
3                                     -2.0878850919798175e-01
4                                     -1.2681319475120834e-01
5                                     -1.3515199174473480e-01
6                                      1.4243064648514570e-01
7                                      1.4452522323181605e-01
8                                      1.3662857366365211e-01
9                                      1.3672295066769080e-01
10                                     1.4239195381247616e-01
11                                    -1.2792402879676157e-01
12                                    -4.2353532029318952e-01
13                                     2.7534295628000138e-01
14                                     2.7557270570335701e-01
15                                     1.4868127418040045e-01
16                                     1.5132344765593075e-01
17                                     6.5321373194372256e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699835923540782e+00
1                                      3.9145978493604101e+00
2                                      3.5860155367240090e+00
3                                      3.9148166110957092e+00
4                                      3.8693096596290957e+00
5                                      3.8811976133710413e+00
6                                      9.6516596733865767e-01
7                                      9.6404487774936787e-01
8                                      9.6980408255811890e-01
9                                      9.6949782053008093e-01
10                                     9.6512015165632081e-01
11                                     3.7539757112732541e+00
12                                     3.3520859887632195e+00
13                                     9.2998425482790659e-01
14                                     9.2991053892348829e-01
15                                     9.7075645993147897e-01
16                                     9.7312558519721803e-01
17                                     6.9797020954089106e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699835923539689e+00
1                                      3.9145978493605185e+00
2                                      3.5860155367241422e+00
3                                      3.9148166110956319e+00
4                                      3.8693096596287715e+00
5                                      3.8811976133707411e+00
6                                      9.6516596733864923e-01
7                                      9.6404487774932934e-01
8                                      9.6980408255814310e-01
9                                      9.6949782053006484e-01
10                                     9.6512015165627396e-01
11                                     3.7539757112733056e+00
12                                     3.3520859887632124e+00
13                                     9.2998425482790292e-01
14                                     9.2991053892349229e-01
15                                     9.7075645993148973e-01
16                                     9.7312558519722736e-01
17                                     6.9797020954102607e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 622
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671581431044829e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 622
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671581431044829e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8920248206763318e+01
   &eCorr [&Type "Double"]      -3.8553175877856867e+00
   &eXC [&Type "Double"]      -9.2775565794549010e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 622
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0031006800000000e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3532495546400003e+02
$End
$SCF_Timings
   &GeometryIndex 622
   &TOTAL [&Type "Double"]       1.9945172999999997e+01
   &PREP [&Type "Double"]       9.0660240000000005e+00
   &FOCK [&Type "Double"]       1.3738104000000000e+01
   &DENS [&Type "Double"]       1.3784099999999810e-01
   &ETOT [&Type "Double"]       6.1484799999999673e-01
   &POP [&Type "Double"]       3.1756899999999995e+00
   &TRAFO [&Type "Double"]       1.3479699999999895e-01
   &DIIS [&Type "Double"]       3.9952499999999880e-01
   &SOSCF [&Type "Double"]       1.7812599999999996e+00
   &XC [&Type "Double"]       6.2871329999999990e+00
   &FOCKSTART [&Type "Double"]       3.9301000000000030e-02
   &SOLV [&Type "Double"]       9.9695699999999654e-01
   &SOLV_INIT [&Type "Double"]       1.2723129999999996e+00
   &INT_BF [&Type "Double"]       1.2378599999999018e-01
   &INT_DENS [&Type "Double"]       1.1209100000003147e-01
   &INT_DENSIO [&Type "Double"]       6.2346591519999993e+03
   &INT_FUNC [&Type "Double"]       1.1093999999976845e-02
   &INT_POT [&Type "Double"]       1.1372100000001772e-01
   &INT_POTIO [&Type "Double"]       4.1389999999985605e-03
   &INT_SUM [&Type "Double"]       9.2123999999992989e-02
   &SPLITRIJ [&Type "Double"]       8.4563099999999380e-01
   &COSX [&Type "Double"]       6.5566180000000003e+00
$End
$VdW_Correction
   &GeometryIndex 622
   &vdW [&Type "Double"]      -3.3569855240242134e-02
$End
$Single_Point_Data
   &GeometryIndex 622
   &FinalEnergy [&Type "Double"]      -1.9671917129597232e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 622
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.4517365252346335e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -7.8445019244728653e-06
1                                     -2.5082746555724807e-05
2                                      1.7778673691169885e-05
3                                      4.6091876293257307e-05
4                                      3.1039019308283724e-05
5                                     -6.0584457942555216e-05
6                                      2.2892842623863232e-04
7                                     -1.5931267285187989e-04
8                                     -2.0645054249610802e-05
9                                     -6.1702961530299134e-05
10                                    -2.6372546861483273e-05
11                                     5.5009451114684062e-05
12                                     2.9055128058525669e-05
13                                     8.9515577589152151e-06
14                                    -3.1994340627273924e-06
15                                    -1.7871394687992662e-05
16                                     2.0160220572576571e-05
17                                    -1.7070782804747358e-05
18                                     6.7638676272064246e-06
19                                     5.2307713515726509e-06
20                                    -4.4001667474050397e-06
21                                    -1.4441009982848986e-06
22                                    -5.1909826512685922e-06
23                                    -1.3997275396846232e-05
24                                     3.7492018636179378e-06
25                                     8.0462469095958478e-06
26                                     5.6287694752097132e-06
27                                    -6.9153029866719903e-06
28                                     1.0121208059724756e-05
29                                    -2.7111474915691156e-05
30                                    -3.7074227050026266e-06
31                                    -5.6472707809937734e-06
32                                    -1.5569093303154373e-05
33                                     2.0236178188632187e-02
34                                    -2.2498431187081835e-02
35                                    -7.2770501444461679e-03
36                                     1.9593473169750926e-05
37                                    -2.8659362637885750e-04
38                                    -1.1658421932457664e-04
39                                     1.4248587855210870e-05
40                                     7.0934356347061324e-06
41                                     2.8906384668592915e-06
42                                    -5.6638509974463777e-05
43                                     1.4267037290844773e-05
44                                    -1.3890637195299201e-06
45                                     1.6456458620418677e-04
46                                    -1.5128714938737232e-04
47                                    -2.3348348336976689e-05
48                                    -2.0649544743368432e-02
49                                     2.3029115023941015e-02
50                                     7.4942007134145569e-03
51                                     5.6495511812813424e-05
52                                     2.3893517820526675e-05
53                                     5.4412653906213350e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 623
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.627620437605    4.164311984561    3.874069827634
              C     -3.332041381457    5.140670874715    3.050252096630
              C     -1.095770560154    3.790136660732    3.409476353491
              C     -1.195768037673    1.438991786486    4.599795845960
              C     -3.488924489818    0.457633551991    5.424862694667
              C     -5.708690749228    1.821069971258    5.065325350401
              H     -7.352114880950    5.224160123491    3.576852134216
              H     -7.496289175596    1.054837815116    5.699650624113
              H     -3.274988498111    6.959779674048    2.109797877185
              H      0.529364572074    0.367416718513    4.869720074051
              H     -3.545879391781   -1.372811879151    6.336880839036
              C      1.398705865080    4.883639690834    2.595433431229
              N      2.585805419076    6.447631975285    4.640429207880
              H      2.802054934939    5.356114572347    6.210785099137
              H      1.360680593234    7.841442259766    5.149434464940
              H      1.159681279613    6.108497370285    0.959234179741
              H      2.680745763495    3.455950006409    2.128777273928
              Cu     5.832943136422    7.979349441325    3.834211264082
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 623
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2702515789860414e-01
1                                     -2.0828427551271833e-01
2                                      1.5057993821026727e-01
3                                     -2.0874348813759624e-01
4                                     -1.2680465755531412e-01
5                                     -1.3515925573880772e-01
6                                      1.4243609219190967e-01
7                                      1.4451533357409763e-01
8                                      1.3663570701684447e-01
9                                      1.3670240699434477e-01
10                                     1.4238936289949400e-01
11                                    -1.2774362720317090e-01
12                                    -4.2355655821429039e-01
13                                     2.7533350173842441e-01
14                                     2.7557957516032849e-01
15                                     1.4864985592287161e-01
16                                     1.5136143355242604e-01
17                                     6.5313381299884554e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 623
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
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3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3497625505401345e-01
1                                     -1.1157066375623437e-01
2                                     -1.6096844287613710e-01
3                                     -1.1130393373979164e-01
4                                     -1.3499568822431840e-01
5                                     -1.3413692281664336e-01
6                                      1.5057563549671782e-01
7                                      1.5048374846438928e-01
8                                      1.5269003176537388e-01
9                                      1.5283093953025417e-01
10                                     1.5057948275772393e-01
11                                    -2.1470481640710659e-01
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13                                     1.9763817923921179e-01
14                                     1.9760538588918841e-01
15                                     1.5212093190570353e-01
16                                     1.4037917035674552e-01
17                                     5.7158101734581024e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 623
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4086610481346165e+00
1                                      1.3860986165011107e+00
2                                      9.7332202981287175e-01
3                                      1.3378063785554724e+00
4                                      9.7709538737302204e-01
5                                      1.3400084409455697e+00
6                                      9.0399733454028031e-01
7                                      1.4074166571867981e+00
8                                      9.7724637741812814e-01
9                                      1.3866096023294721e+00
10                                     9.7336830873132529e-01
11                                     9.6774160879215110e-01
12                                     8.5299847808557572e-01
13                                     9.7869260263567359e-01
14                                     9.8375551274940309e-01
15                                     9.0993388620894244e-01
16                                     9.1043945891171629e-01
17                                     6.4724334660222160e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1270251578986059e+00
1                                      6.2082842755127210e+00
2                                      5.8494200617897345e+00
3                                      6.2087434881375945e+00
4                                      6.1268046575553123e+00
5                                      6.1351592557388042e+00
6                                      8.5756390780808989e-01
7                                      8.5548466642590226e-01
8                                      8.6336429298315553e-01
9                                      8.6329759300565523e-01
10                                     8.5761063710050589e-01
11                                     6.1277436272031682e+00
12                                     7.4235565582142931e+00
13                                     7.2466649826157548e-01
14                                     7.2442042483967117e-01
15                                     8.5135014407712828e-01
16                                     8.4863856644757418e-01
17                                     2.8346866187001162e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2702515789860591e-01
1                                     -2.0828427551272100e-01
2                                      1.5057993821026550e-01
3                                     -2.0874348813759447e-01
4                                     -1.2680465755531234e-01
5                                     -1.3515925573880416e-01
6                                      1.4243609219191011e-01
7                                      1.4451533357409774e-01
8                                      1.3663570701684447e-01
9                                      1.3670240699434477e-01
10                                     1.4238936289949411e-01
11                                    -1.2774362720316823e-01
12                                    -4.2355655821429306e-01
13                                     2.7533350173842452e-01
14                                     2.7557957516032883e-01
15                                     1.4864985592287172e-01
16                                     1.5136143355242582e-01
17                                     6.5313381299883844e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699561428681948e+00
1                                      3.9145028249818381e+00
2                                      3.5861049294210332e+00
3                                      3.9150580776257868e+00
4                                      3.8693705317752203e+00
5                                      3.8811981557857216e+00
6                                      9.6516339343959512e-01
7                                      9.6404738890820296e-01
8                                      9.6980978455832689e-01
9                                      9.6950529110694994e-01
10                                     9.6511855403166757e-01
11                                     3.7539701298165689e+00
12                                     3.3522316428479737e+00
13                                     9.2998689937489420e-01
14                                     9.2993199048297182e-01
15                                     9.7074318319667641e-01
16                                     9.7315917773793925e-01
17                                     6.9808762488980847e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699561428686735e+00
1                                      3.9145028249821241e+00
2                                      3.5861049294209835e+00
3                                      3.9150580776257717e+00
4                                      3.8693705317753189e+00
5                                      3.8811981557860014e+00
6                                      9.6516339343967417e-01
7                                      9.6404738890824349e-01
8                                      9.6980978455832489e-01
9                                      9.6950529110696471e-01
10                                     9.6511855403171709e-01
11                                     3.7539701298165467e+00
12                                     3.3522316428481229e+00
13                                     9.2998689937490453e-01
14                                     9.2993199048297548e-01
15                                     9.7074318319666530e-01
16                                     9.7315917773794181e-01
17                                     6.9808762488980847e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 623
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671580862362155e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 623
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671580862362155e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8920210089064909e+01
   &eCorr [&Type "Double"]      -3.8553057006684526e+00
   &eXC [&Type "Double"]      -9.2775515789733362e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 623
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0030316100000000e-01
   &NPoints [&Type "Integer"] 1705
   &SurfaceArea [&Type "Double"]       6.3531569821400001e+02
$End
$SCF_Timings
   &GeometryIndex 623
   &TOTAL [&Type "Double"]       1.4696466000000001e+01
   &PREP [&Type "Double"]       4.9741669999999996e+00
   &FOCK [&Type "Double"]       1.0488997000000001e+01
   &DENS [&Type "Double"]       1.1767600000000122e-01
   &ETOT [&Type "Double"]       8.9929999999997179e-02
   &POP [&Type "Double"]       3.4332740000000008e+00
   &TRAFO [&Type "Double"]       5.6081999999999965e-02
   &DIIS [&Type "Double"]       7.2922000000000153e-02
   &SOSCF [&Type "Double"]       9.3263500000000210e-01
   &XC [&Type "Double"]       2.3779289999999973e+00
   &FOCKSTART [&Type "Double"]       3.8517999999998054e-02
   &SOLV [&Type "Double"]       8.6704199999999965e-01
   &SOLV_INIT [&Type "Double"]       1.4772199999999991e-01
   &INT_PREP [&Type "Double"]       3.0000000004193339e-06
   &INT_BF [&Type "Double"]       9.4410000000002547e-02
   &INT_DENS [&Type "Double"]       1.0159900000000910e-01
   &INT_DENSIO [&Type "Double"]       3.6541184579999999e+03
   &INT_FUNC [&Type "Double"]       7.9640000000100741e-03
   &INT_POT [&Type "Double"]       9.9930000000002295e-02
   &INT_POTIO [&Type "Double"]       4.1769999999923257e-03
   &INT_SUM [&Type "Double"]       4.5730000000014925e-03
   &SPLITRIJ [&Type "Double"]       1.2659070000000003e+00
   &COSX [&Type "Double"]       8.2054089999999960e+00
$End
$VdW_Correction
   &GeometryIndex 623
   &vdW [&Type "Double"]      -3.3569256901676552e-02
$End
$Single_Point_Data
   &GeometryIndex 623
   &FinalEnergy [&Type "Double"]      -1.9671916554931172e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 623
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7241589604247602e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7393974005332911e+01
1                                      1.5450117074925810e+01
2                                     -8.3352077049074669e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4197019656322588e+01
1                                     -1.3545308927867429e+01
2                                      9.7686921225427570e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1969543490103227e+00
1                                      1.9048081470583806e+00
2                                      1.4334844176352901e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 624
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.626186352719    4.163710779188    3.873052872042
              C     -3.330297617917    5.139284143196    3.049167087628
              C     -1.094373059106    3.788353051697    3.409054829869
              C     -1.195032782657    1.437608427154    4.600109269644
              C     -3.488500186749    0.457035561522    5.425246011763
              C     -5.707917203800    1.820864989312    5.065042827704
              H     -7.350407451388    5.223858563553    3.575317703645
              H     -7.495757378429    1.055242252425    5.699422975187
              H     -3.272730296410    6.958081725356    2.108142093224
              H      0.529826675457    0.365724914157    4.870554758065
              H     -3.545969124470   -1.373107690937    6.337838535860
              C      1.400438772678    4.881028225772    2.594927637675
              N      2.587680397226    6.445397769358    4.639552419786
              H      2.803515388747    5.354328880351    6.210277145555
              H      1.362820372340    7.839649266636    5.147986852274
              H      1.161866094477    6.105421716543    0.958314877859
              H      2.657664926081    3.480222073878    2.137790290235
              Cu     5.835252788201    7.976117948850    3.833190450305
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 624
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2695422887456420e-01
1                                     -2.0810880337451465e-01
2                                      1.4938501041844798e-01
3                                     -2.0874794397509699e-01
4                                     -1.2674147606561714e-01
5                                     -1.3522179230256270e-01
6                                      1.4240046378831206e-01
7                                      1.4449910871369731e-01
8                                      1.3656352701222896e-01
9                                      1.3673076704329790e-01
10                                     1.4238161299383578e-01
11                                    -1.2577968332937139e-01
12                                    -4.2417073337357181e-01
13                                     2.7523125099000689e-01
14                                     2.7557068575340460e-01
15                                     1.4810063766580694e-01
16                                     1.5189459903490277e-01
17                                     6.5296699788083146e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 624
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3499184364675898e-01
1                                     -1.1153193716219167e-01
2                                     -1.5971282770940842e-01
3                                     -1.1120686020965298e-01
4                                     -1.3501748700627392e-01
5                                     -1.3416905853817518e-01
6                                      1.5055696070858005e-01
7                                      1.5047438465354701e-01
8                                      1.5266446189820104e-01
9                                      1.5286735214314706e-01
10                                     1.5057166235167729e-01
11                                    -2.1209064932986532e-01
12                                    -1.3081181774755812e-02
13                                     1.9764803816833842e-01
14                                     1.9765221743295325e-01
15                                     1.5268100684659880e-01
16                                     1.3486397199305888e-01
17                                     5.7182178918040449e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 624
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4086816611853406e+00
1                                      1.3860154442763424e+00
2                                      9.7337684080682041e-01
3                                      1.3375527336659581e+00
4                                      9.7718884757081392e-01
5                                      1.3404092591885362e+00
6                                      9.0437349220777707e-01
7                                      1.4070997276857862e+00
8                                      9.7735974713511209e-01
9                                      1.3867379331473635e+00
10                                     9.7336720589811754e-01
11                                     9.6774307299737117e-01
12                                     8.5165714962234629e-01
13                                     9.7857607977654204e-01
14                                     9.8629688793313219e-01
15                                     9.0998822254352152e-01
16                                     9.1067495326490555e-01
17                                     6.4761321076786338e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1269542288745615e+00
1                                      6.2081088033745093e+00
2                                      5.8506149895815573e+00
3                                      6.2087479439750979e+00
4                                      6.1267414760656234e+00
5                                      6.1352217923025618e+00
6                                      8.5759953621168827e-01
7                                      8.5550089128630247e-01
8                                      8.6343647298777049e-01
9                                      8.6326923295670221e-01
10                                     8.5761838700616444e-01
11                                     6.1257796833293749e+00
12                                     7.4241707333735736e+00
13                                     7.2476874900999311e-01
14                                     7.2442931424659540e-01
15                                     8.5189936233419294e-01
16                                     8.4810540096509734e-01
17                                     2.8347033002119165e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2695422887456154e-01
1                                     -2.0810880337450932e-01
2                                      1.4938501041844265e-01
3                                     -2.0874794397509788e-01
4                                     -1.2674147606562336e-01
5                                     -1.3522179230256182e-01
6                                      1.4240046378831173e-01
7                                      1.4449910871369753e-01
8                                      1.3656352701222951e-01
9                                      1.3673076704329779e-01
10                                     1.4238161299383556e-01
11                                    -1.2577968332937495e-01
12                                    -4.2417073337357358e-01
13                                     2.7523125099000689e-01
14                                     2.7557068575340460e-01
15                                     1.4810063766580706e-01
16                                     1.5189459903490266e-01
17                                     6.5296699788083501e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698222278177408e+00
1                                      3.9137164615916262e+00
2                                      3.5866747405430166e+00
3                                      3.9142230226119814e+00
4                                      3.8691188286299747e+00
5                                      3.8812711177992778e+00
6                                      9.6516936931792663e-01
7                                      9.6405024294674657e-01
8                                      9.6981880603546078e-01
9                                      9.6935252602099076e-01
10                                     9.6511523930930709e-01
11                                     3.7542152587075819e+00
12                                     3.3516623176769773e+00
13                                     9.3007144194990610e-01
14                                     9.2994944090335996e-01
15                                     9.7084358108930957e-01
16                                     9.7452346366347897e-01
17                                     6.9831672383909904e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698222278176795e+00
1                                      3.9137164615919007e+00
2                                      3.5866747405433381e+00
3                                      3.9142230226120533e+00
4                                      3.8691188286300706e+00
5                                      3.8812711177992441e+00
6                                      9.6516936931790787e-01
7                                      9.6405024294678376e-01
8                                      9.6981880603549231e-01
9                                      9.6935252602095467e-01
10                                     9.6511523930933252e-01
11                                     3.7542152587077151e+00
12                                     3.3516623176770306e+00
13                                     9.3007144194990088e-01
14                                     9.2994944090337961e-01
15                                     9.7084358108933966e-01
16                                     9.7452346366349452e-01
17                                     6.9831672383919852e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 624
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671565647360658e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 624
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671565647360658e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8926203360400166e+01
   &eCorr [&Type "Double"]      -3.8556239422055167e+00
   &eXC [&Type "Double"]      -9.2781827302605677e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 624
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0031722999999999e-01
   &NPoints [&Type "Integer"] 1705
   &SurfaceArea [&Type "Double"]       6.3484867244400004e+02
$End
$SCF_Timings
   &GeometryIndex 624
   &TOTAL [&Type "Double"]       1.6335784000000000e+01
   &PREP [&Type "Double"]       4.1682399999999999e+00
   &FOCK [&Type "Double"]       1.1234147999999998e+01
   &DENS [&Type "Double"]       1.9352499999999928e-01
   &ETOT [&Type "Double"]       1.2697800000000115e-01
   &POP [&Type "Double"]       4.8246399999999987e+00
   &TRAFO [&Type "Double"]       1.2172700000000258e-01
   &DIIS [&Type "Double"]       4.2346400000000095e-01
   &SOSCF [&Type "Double"]       1.2493599999999994e+00
   &XC [&Type "Double"]       3.4161180000000000e+00
   &FOCKSTART [&Type "Double"]       4.5770000000000088e-02
   &SOLV [&Type "Double"]       1.3051350000000035e+00
   &SOLV_INIT [&Type "Double"]       1.6782399999999997e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.5844199999995823e-01
   &INT_DENS [&Type "Double"]       1.4637200000002082e-01
   &INT_DENSIO [&Type "Double"]       4.2753376269999999e+03
   &INT_FUNC [&Type "Double"]       1.3794999999995561e-02
   &INT_POT [&Type "Double"]       1.3130700000001383e-01
   &INT_POTIO [&Type "Double"]       5.8790000000179532e-03
   &INT_SUM [&Type "Double"]       4.1750000000035925e-03
   &SPLITRIJ [&Type "Double"]       1.1142639999999986e+00
   &COSX [&Type "Double"]       6.5802430000000021e+00
$End
$VdW_Correction
   &GeometryIndex 624
   &vdW [&Type "Double"]      -3.3579639289523906e-02
$End
$Single_Point_Data
   &GeometryIndex 624
   &FinalEnergy [&Type "Double"]      -1.9671901443753552e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 624
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.8983910950659325e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.3813624503862250e-05
1                                     -4.3699049202587306e-05
2                                      2.4485447580142244e-05
3                                      5.1979967236262937e-05
4                                      7.2125943254670936e-05
5                                     -8.8003786111615030e-05
6                                      3.9807782399105772e-04
7                                     -3.0583762286504296e-04
8                                     -1.0593955184911593e-05
9                                     -1.1547549096890762e-04
10                                    -3.7606977467927812e-05
11                                     8.7033408867492358e-05
12                                     4.2161281811143166e-05
13                                     1.7187564588728142e-05
14                                    -9.8386348422411910e-06
15                                    -2.4051712275367353e-05
16                                     3.5451338747128963e-05
17                                    -2.1708863551509844e-05
18                                     6.7638772736754865e-06
19                                     7.2815548032094369e-06
20                                    -5.9242117698474122e-06
21                                    -1.2220440581259045e-06
22                                    -3.4191929348854368e-06
23                                    -1.4118020388592510e-05
24                                     1.9744967127123211e-07
25                                     3.3936495470281158e-06
26                                     7.7192742331148661e-06
27                                    -8.4856557816401701e-07
28                                     1.6076496844921555e-05
29                                    -4.0606893747945820e-05
30                                    -2.1150395244161285e-06
31                                    -4.4961296822785797e-06
32                                    -1.5647839484348472e-05
33                                     3.1358571406258647e-02
34                                    -3.4873678873437314e-02
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9                                      2.3814359142802777e-05
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12                                     4.5585178616151822e-06
13                                    -1.0897789416855616e-05
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15                                    -2.4004282478135713e-06
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17                                    -1.2253917889803288e-05
18                                     3.0104179194140410e-07
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20                                    -8.2556105006543513e-08
21                                    -5.0539197401258370e-07
22                                    -5.9104049986302432e-06
23                                    -9.8577429227478404e-06
24                                     1.2694943945172458e-05
25                                     5.1506585021938978e-06
26                                     1.0381203714641762e-05
27                                    -2.0871958166814551e-06
28                                    -1.0774411350335158e-05
29                                    -3.1986719169044048e-07
30                                    -4.3754557315280644e-06
31                                    -4.7832293826013039e-06
32                                    -1.4706538727879734e-05
33                                     3.2248088471832567e-02
34                                    -3.5855849080495293e-02
35                                    -1.1239012610732665e-02
36                                    -8.9585469312518633e-05
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39                                     1.1617568562608731e-05
40                                    -5.8287510560512128e-06
41                                     6.4010628906222976e-06
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43                                    -6.8281943521077137e-07
44                                     2.0511858836514324e-05
45                                    -7.3531933749416015e-05
46                                     7.8155229634835994e-05
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48                                    -3.2040422440247976e-02
49                                     3.5623452846605230e-02
50                                     1.1147200603710326e-02
51                                     3.7320580998868348e-05
52                                     1.4839314364280048e-05
53                                     1.5691351261307553e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 628
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.621241794059    4.168945998232    3.882833886410
              C     -3.324272952155    5.141476100688    3.058880370178
              C     -1.091460869630    3.783333127725    3.410163996596
              C     -1.196352272305    1.428291340108    4.592165945832
              C     -3.491312846616    0.450178659212    5.416771446097
              C     -5.707442390622    1.821378055837    5.065581083044
              H     -7.343148047497    5.234792321852    3.592137319737
              H     -7.496393691593    1.058173547168    5.699756866328
              H     -3.263594545041    6.963542899273    2.124243825849
              H      0.526057441518    0.351126389775    4.857075929990
              H     -3.552216230868   -1.383337407163    6.322349030459
              C      1.407170150852    4.870200212732    2.596602002608
              N      2.579772274081    6.457797062157    4.634370529375
              H      2.786527277316    5.382345967361    6.217126612393
              H      1.350422333674    7.855503824651    5.120889729941
              H      1.169693501550    6.083938583321    0.951474148961
              H      2.669317898752    3.467491408641    2.159290781851
              Cu     5.830368724203    7.983644506441    3.833275132674
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 628
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2692369182205443e-01
1                                     -2.0874000021914796e-01
2                                      1.4954182948288430e-01
3                                     -2.0832484329511125e-01
4                                     -1.2682896590847914e-01
5                                     -1.3523648269365562e-01
6                                      1.4242859707027267e-01
7                                      1.4449812427027942e-01
8                                      1.3666451585433159e-01
9                                      1.3666113162039317e-01
10                                     1.4237402458560311e-01
11                                    -1.2535186867216019e-01
12                                    -4.2431740604941304e-01
13                                     2.7521085860105776e-01
14                                     2.7557686605068654e-01
15                                     1.4809135133194473e-01
16                                     1.5188853233534605e-01
17                                     6.5278742745666563e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 628
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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1                                                        6
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12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3498399569129127e-01
1                                     -1.1168496849943388e-01
2                                     -1.5968560800116194e-01
3                                     -1.1120078964981506e-01
4                                     -1.3501730187501870e-01
5                                     -1.3418581739887614e-01
6                                      1.5056534515854114e-01
7                                      1.5047328368693569e-01
8                                      1.5268090014871938e-01
9                                      1.5286533517064682e-01
10                                     1.5056492508250041e-01
11                                    -2.1122667153567765e-01
12                                    -1.3365045769305972e-02
13                                     1.9762593501517356e-01
14                                     1.9747832971998225e-01
15                                     1.5273308080073600e-01
16                                     1.3473432770105132e-01
17                                     5.7162873593575725e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 628
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4092241287836167e+00
1                                      1.3856031418055585e+00
2                                      9.7334377845936815e-01
3                                      1.3366379351883835e+00
4                                      9.7717415931650464e-01
5                                      1.3416118556191048e+00
6                                      9.0415261825126292e-01
7                                      1.4066506836109061e+00
8                                      9.7726811419558524e-01
9                                      1.3872213143203189e+00
10                                     9.7336540132365013e-01
11                                     9.6773301597158057e-01
12                                     8.5166853927129738e-01
13                                     9.7855434301354816e-01
14                                     9.8614088316226090e-01
15                                     9.0997451430190768e-01
16                                     9.1073037450476102e-01
17                                     6.4792285137415484e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1269236918220527e+00
1                                      6.2087400002191462e+00
2                                      5.8504581705171166e+00
3                                      6.2083248432951157e+00
4                                      6.1268289659084783e+00
5                                      6.1352364826936530e+00
6                                      8.5757140292972722e-01
7                                      8.5550187572972036e-01
8                                      8.6333548414566885e-01
9                                      8.6333886837960683e-01
10                                     8.5762597541439667e-01
11                                     6.1253518686721584e+00
12                                     7.4243174060494095e+00
13                                     7.2478914139894246e-01
14                                     7.2442313394931346e-01
15                                     8.5190864866805516e-01
16                                     8.4811146766465417e-01
17                                     2.8347212572543345e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
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10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2692369182205265e-01
1                                     -2.0874000021914618e-01
2                                      1.4954182948288341e-01
3                                     -2.0832484329511569e-01
4                                     -1.2682896590847825e-01
5                                     -1.3523648269365296e-01
6                                      1.4242859707027278e-01
7                                      1.4449812427027964e-01
8                                      1.3666451585433115e-01
9                                      1.3666113162039317e-01
10                                     1.4237402458560333e-01
11                                    -1.2535186867215842e-01
12                                    -4.2431740604940948e-01
13                                     2.7521085860105754e-01
14                                     2.7557686605068654e-01
15                                     1.4809135133194484e-01
16                                     1.5188853233534583e-01
17                                     6.5278742745665497e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699692108387831e+00
1                                      3.9131026851715891e+00
2                                      3.5867762710794118e+00
3                                      3.9151901845233521e+00
4                                      3.8692624034869016e+00
5                                      3.8812796179048714e+00
6                                      9.6516313191240555e-01
7                                      9.6404974513497765e-01
8                                      9.6983514863353504e-01
9                                      9.6934270507431552e-01
10                                     9.6512068147860364e-01
11                                     3.7541017197924962e+00
12                                     3.3520804849631265e+00
13                                     9.3005973389140728e-01
14                                     9.3004662359599855e-01
15                                     9.7072818448356490e-01
16                                     9.7474019449552740e-01
17                                     6.9870920490470212e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699692108389288e+00
1                                      3.9131026851715944e+00
2                                      3.5867762710794819e+00
3                                      3.9151901845233752e+00
4                                      3.8692624034872143e+00
5                                      3.8812796179052009e+00
6                                      9.6516313191239111e-01
7                                      9.6404974513505437e-01
8                                      9.6983514863353171e-01
9                                      9.6934270507430786e-01
10                                     9.6512068147866148e-01
11                                     3.7541017197925513e+00
12                                     3.3520804849632064e+00
13                                     9.3005973389141461e-01
14                                     9.3004662359600221e-01
15                                     9.7072818448354581e-01
16                                     9.7474019449552340e-01
17                                     6.9870920490471633e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
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10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 628
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671565501655650e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 628
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671565501655650e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8925795713086913e+01
   &eCorr [&Type "Double"]      -3.8555931493027726e+00
   &eXC [&Type "Double"]      -9.2781388862389690e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 628
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0030110200000000e-01
   &NPoints [&Type "Integer"] 1703
   &SurfaceArea [&Type "Double"]       6.3467319534399996e+02
$End
$SCF_Timings
   &GeometryIndex 628
   &TOTAL [&Type "Double"]       1.2023942000000000e+01
   &PREP [&Type "Double"]       3.9183189999999999e+00
   &FOCK [&Type "Double"]       8.5957710000000027e+00
   &DENS [&Type "Double"]       7.5845000000001050e-02
   &ETOT [&Type "Double"]       5.2313999999998195e-02
   &POP [&Type "Double"]       4.4897189999999974e+00
   &TRAFO [&Type "Double"]       5.4679000000000144e-02
   &DIIS [&Type "Double"]       9.2309000000000196e-02
   &SOSCF [&Type "Double"]       2.5354600000000005e-01
   &XC [&Type "Double"]       3.2437279999999982e+00
   &FOCKSTART [&Type "Double"]       4.0606000000002584e-02
   &SOLV [&Type "Double"]       1.3881860000000010e+00
   &SOLV_INIT [&Type "Double"]       1.4577999999999980e-01
   &INT_PREP [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       8.2184999999980413e-02
   &INT_DENS [&Type "Double"]       7.8926000000008045e-02
   &INT_DENSIO [&Type "Double"]       2.1195886409999998e+03
   &INT_FUNC [&Type "Double"]       6.8440000000080659e-03
   &INT_POT [&Type "Double"]       8.0211999999995953e-02
   &INT_POTIO [&Type "Double"]       2.6150000000084717e-03
   &INT_SUM [&Type "Double"]       2.2959999999976333e-03
   &SPLITRIJ [&Type "Double"]       5.7940900000000362e-01
   &COSX [&Type "Double"]       5.7051359999999995e+00
$End
$VdW_Correction
   &GeometryIndex 628
   &vdW [&Type "Double"]      -3.3580510966850198e-02
$End
$Single_Point_Data
   &GeometryIndex 628
   &FinalEnergy [&Type "Double"]      -1.9671901306765319e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 628
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7234249039466265e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7392695469501394e+01
1                                      1.5456867914151596e+01
2                                     -8.4218532089858222e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4198586168016000e+01
1                                     -1.3548461443460440e+01
2                                      9.8198349012320518e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1941093014853941e+00
1                                      1.9084064706911565e+00
2                                      1.3979816922462296e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 629
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.619801757842    4.168343012860    3.881821086443
              C     -3.322520939061    5.140088683469    3.057811399059
              C     -1.090057189857    3.781547091679    3.409767933269
              C     -1.195615203224    1.426902549890    4.592502206842
              C     -3.490889099686    0.449574048436    5.417165860822
              C     -5.706667340875    1.821168286120    5.065300289238
              H     -7.341433004843    5.234490493401    3.590599751593
              H     -7.495862111058    1.058572334628    5.699521641937
              H     -3.261324583275    6.961846450973    2.122606027227
              H      0.526519738658    0.349428183644    4.857940588915
              H     -3.552309870369   -1.383642113113    6.323315864091
              C      1.408910765603    4.867587004208    2.596135692204
              N      2.581652545726    6.455559828938    4.633530938507
              H      2.787989172754    5.380561426155    6.216649269064
              H      1.352568424609    7.853700804671    5.119474379984
              H      1.171890866984    6.080859995280    0.950598559365
              H      2.646158796285    3.491822089345    2.167938332763
              Cu     5.832684751031    7.980412427428    3.832308816997
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 629
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
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6                                                        1
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8                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2684301225796446e-01
1                                     -2.0871330639667551e-01
2                                      1.4855909190172678e-01
3                                     -2.0838925687628951e-01
4                                     -1.2670414763126381e-01
5                                     -1.3534352602984701e-01
6                                      1.4240633360469146e-01
7                                      1.4448878155446820e-01
8                                      1.3660398095483650e-01
9                                      1.3669572280483533e-01
10                                     1.4237742176555268e-01
11                                    -1.2354076300415162e-01
12                                    -4.2493985795954181e-01
13                                     2.7511043944426850e-01
14                                     2.7557372711679062e-01
15                                     1.4756820753530975e-01
16                                     1.5245331738374113e-01
17                                     6.5263684608977002e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 629
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3501307509796767e-01
1                                     -1.1166592987334489e-01
2                                     -1.5832573661432825e-01
3                                     -1.1109442060531549e-01
4                                     -1.3504286660565779e-01
5                                     -1.3422828637619855e-01
6                                      1.5055221605985836e-01
7                                      1.5046838784417238e-01
8                                      1.5266206985851838e-01
9                                      1.5290415166797122e-01
10                                     1.5056065821932318e-01
11                                    -2.0835742269650925e-01
12                                    -1.2565911982678202e-02
13                                     1.9763865096314126e-01
14                                     1.9753469947385716e-01
15                                     1.5333941662169337e-01
16                                     1.2875546990507236e-01
17                                     5.7187792923868130e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 629
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4092557729467134e+00
1                                      1.3855232071616757e+00
2                                      9.7339096685940518e-01
3                                      1.3364402236988937e+00
4                                      9.7727454978559081e-01
5                                      1.3420221712188622e+00
6                                      9.0437007207735232e-01
7                                      1.4063645653603050e+00
8                                      9.7739498647913636e-01
9                                      1.3873295771023493e+00
10                                     9.7334240696417007e-01
11                                     9.6773635831174820e-01
12                                     8.5023975949687303e-01
13                                     9.7842845028537839e-01
14                                     9.8885430832196042e-01
15                                     9.1002407735564061e-01
16                                     9.1096265228748141e-01
17                                     6.4827846792008037e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1268430122579689e+00
1                                      6.2087133063966720e+00
2                                      5.8514409080982741e+00
3                                      6.2083892568762895e+00
4                                      6.1267041476312620e+00
5                                      6.1353435260298443e+00
6                                      8.5759366639530921e-01
7                                      8.5551121844553157e-01
8                                      8.6339601904516372e-01
9                                      8.6330427719516400e-01
10                                     8.5762257823444676e-01
11                                     6.1235407630041525e+00
12                                     7.4249398579595489e+00
13                                     7.2488956055573150e-01
14                                     7.2442627288320938e-01
15                                     8.5243179246469025e-01
16                                     8.4754668261625876e-01
17                                     2.8347363153910230e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2684301225796890e-01
1                                     -2.0871330639667196e-01
2                                      1.4855909190172589e-01
3                                     -2.0838925687628951e-01
4                                     -1.2670414763126203e-01
5                                     -1.3534352602984434e-01
6                                      1.4240633360469079e-01
7                                      1.4448878155446843e-01
8                                      1.3660398095483628e-01
9                                      1.3669572280483600e-01
10                                     1.4237742176555324e-01
11                                    -1.2354076300415251e-01
12                                    -4.2493985795954892e-01
13                                     2.7511043944426850e-01
14                                     2.7557372711679062e-01
15                                     1.4756820753530975e-01
16                                     1.5245331738374124e-01
17                                     6.5263684608977002e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698308155695074e+00
1                                      3.9124681167325450e+00
2                                      3.5871188917347325e+00
3                                      3.9144489116783090e+00
4                                      3.8689526842326343e+00
5                                      3.8813613372979185e+00
6                                      9.6516376255907921e-01
7                                      9.6405406707233832e-01
8                                      9.6984092702035452e-01
9                                      9.6919177819545477e-01
10                                     9.6511249514733188e-01
11                                     3.7542647663262816e+00
12                                     3.3514428944820303e+00
13                                     9.3014275072787611e-01
14                                     9.3006613557855378e-01
15                                     9.7081818303662137e-01
16                                     9.7625183156362749e-01
17                                     6.9892258838935817e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698308155695305e+00
1                                      3.9124681167322661e+00
2                                      3.5871188917346579e+00
3                                      3.9144489116783454e+00
4                                      3.8689526842326076e+00
5                                      3.8813613372979079e+00
6                                      9.6516376255909075e-01
7                                      9.6405406707233388e-01
8                                      9.6984092702031754e-01
9                                      9.6919177819548230e-01
10                                     9.6511249514734887e-01
11                                     3.7542647663262310e+00
12                                     3.3514428944820196e+00
13                                     9.3014275072787311e-01
14                                     9.3006613557855822e-01
15                                     9.7081818303661160e-01
16                                     9.7625183156361772e-01
17                                     6.9892258838923738e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 629
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671543469938383e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 629
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671543469938383e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8931931296435209e+01
   &eCorr [&Type "Double"]      -3.8559148183115961e+00
   &eXC [&Type "Double"]      -9.2787846114746799e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 629
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0031634400000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3423874330000001e+02
$End
$SCF_Timings
   &GeometryIndex 629
   &TOTAL [&Type "Double"]       1.6804313999999998e+01
   &PREP [&Type "Double"]       4.2306730000000003e+00
   &FOCK [&Type "Double"]       1.2593866999999999e+01
   &DENS [&Type "Double"]       1.2450199999999789e-01
   &ETOT [&Type "Double"]       7.2959000000000884e-02
   &POP [&Type "Double"]       5.0150640000000024e+00
   &TRAFO [&Type "Double"]       1.0635300000000036e-01
   &DIIS [&Type "Double"]       3.4610200000000102e-01
   &SOSCF [&Type "Double"]       1.7076199999999986e-01
   &XC [&Type "Double"]       4.0226199999999981e+00
   &FOCKSTART [&Type "Double"]       4.7141999999996465e-02
   &SOLV [&Type "Double"]       2.8425720000000014e+00
   &SOLV_INIT [&Type "Double"]       1.5745699999999951e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.1870699999999257e-01
   &INT_DENS [&Type "Double"]       1.1596100000001375e-01
   &INT_DENSIO [&Type "Double"]       3.2826138369999994e+03
   &INT_FUNC [&Type "Double"]       1.0159000000013130e-02
   &INT_POT [&Type "Double"]       1.3383899999999915e-01
   &INT_POTIO [&Type "Double"]       3.6769999999810565e-03
   &INT_SUM [&Type "Double"]       3.6910000000007770e-03
   &SPLITRIJ [&Type "Double"]       2.0205349999999953e+00
   &COSX [&Type "Double"]       5.5823130000000010e+00
$End
$VdW_Correction
   &GeometryIndex 629
   &vdW [&Type "Double"]      -3.3590813020793711e-02
$End
$Single_Point_Data
   &GeometryIndex 629
   &FinalEnergy [&Type "Double"]      -1.9671879378068591e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 629
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.6908458363624841e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.9509930799285268e-06
1                                     -2.5001572679422059e-05
2                                      1.6790389870716725e-05
3                                      5.3820521870177928e-05
4                                      3.4238116419968345e-05
5                                     -4.7274935143230276e-05
6                                      2.0327562892893632e-04
7                                     -1.4883626492377298e-04
8                                     -2.6746992523505391e-05
9                                     -5.5862894421506018e-05
10                                    -2.5635696874274846e-05
11                                     4.7003217836953754e-05
12                                     2.5370926235370042e-05
13                                     3.0499194661884397e-06
14                                     3.2368595357458495e-07
15                                    -1.6164514688841124e-05
16                                     1.8234661968684893e-05
17                                    -1.5101493757143289e-05
18                                     5.7854009842394781e-06
19                                     5.7968791161203104e-06
20                                    -3.8307760225821338e-06
21                                    -2.5308194026420834e-06
22                                    -4.4433638930023987e-06
23                                    -1.3750849887705224e-05
24                                     2.9467583843839195e-06
25                                     8.3319324796211729e-06
26                                     3.2863409386733389e-06
27                                    -9.7477804590517965e-06
28                                     9.8904793730513743e-06
29                                    -2.6136965406174689e-05
30                                    -4.7017617381089313e-06
31                                    -5.4848732255229678e-06
32                                    -1.5921602253548910e-05
33                                     4.4461493136431433e-02
34                                    -4.9411509909575969e-02
35                                    -1.5296881919356051e-02
36                                     4.3482249052810996e-05
37                                    -2.5001084942192901e-04
38                                    -8.7547583221907665e-05
39                                     1.4993874893534285e-05
40                                     7.1080448067109407e-06
41                                     5.0669728137838692e-07
42                                    -6.1129966304041602e-05
43                                     1.2392450913676744e-05
44                                    -9.7908494270943901e-06
45                                     1.3961981858245812e-04
46                                    -1.3310621825860587e-04
47                                    -5.8446748511833111e-06
48                                    -4.4840810057310762e-02
49                                     4.9886817664746917e-02
50                                     1.5470740362929329e-02
51                                     4.4110216746264582e-05
52                                     1.8168157343715144e-05
53                                     1.0177791449950791e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 630
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.619433675997    4.168896607785    3.882864888798
              C     -3.321989845564    5.140437104599    3.059124284906
              C     -1.089777533723    3.781178476511    3.410228170906
              C     -1.195823720551    1.425995779737    4.591774661702
              C     -3.491306494191    0.448795957719    5.416087012044
              C     -5.706750193241    1.821137032509    5.065192278544
              H     -7.340846158461    5.235606039537    3.592364735315
              H     -7.496052694423    1.058726261369    5.699327189111
              H     -3.260448200376    6.962565241107    2.124687137103
              H      0.526089772866    0.347977339751    4.856771791629
              H     -3.553079550353   -1.384803272800    6.321437793362
              C      1.410007344918    4.865953461309    2.596240529714
              N      2.580966365225    6.457063099316    4.632910267971
              H      2.786441130549    5.383880826352    6.217402342246
              H      1.351450431839    7.855472424704    5.116556786906
              H      1.172590984773    6.078421932993    0.949862633336
              H      2.647658400020    3.489940548081    2.170009257451
              Cu     5.832197598249    7.981577737432    3.832146877277
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 630
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2683495201893713e-01
1                                     -2.0875136624302204e-01
2                                      1.4845433244935791e-01
3                                     -2.0827666662574273e-01
4                                     -1.2673137114819255e-01
5                                     -1.3530444526717389e-01
6                                      1.4240086078393310e-01
7                                      1.4447343901172816e-01
8                                      1.3661297906817027e-01
9                                      1.3667989776784939e-01
10                                     1.4236833915367120e-01
11                                    -1.2342860281594881e-01
12                                    -4.2494763407049074e-01
13                                     2.7509695365288744e-01
14                                     2.7557722458077993e-01
15                                     1.4753819791629597e-01
16                                     1.5249876742620261e-01
17                                     6.5257404637844019e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 630
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3499239889752790e-01
1                                     -1.1168958415670005e-01
2                                     -1.5835422253698805e-01
3                                     -1.1111826275777137e-01
4                                     -1.3503549426866890e-01
5                                     -1.3421064250929682e-01
6                                      1.5055149244939348e-01
7                                      1.5046332381598493e-01
8                                      1.5265449622921679e-01
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10                                     1.5055552085187385e-01
11                                    -2.0809585177880763e-01
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13                                     1.9762650142228033e-01
14                                     1.9748231024682050e-01
15                                     1.5335506125398612e-01
16                                     1.2871172678781861e-01
17                                     5.7181557419329820e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 630
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4093536413964560e+00
1                                      1.3854374322025218e+00
2                                      9.7339878859675588e-01
3                                      1.3363477113589786e+00
4                                      9.7726021516353467e-01
5                                      1.3421949985072930e+00
6                                      9.0432340988936644e-01
7                                      1.4063121453625123e+00
8                                      9.7738230139371440e-01
9                                      1.3874008794032009e+00
10                                     9.7333646323490808e-01
11                                     9.6774900470846870e-01
12                                     8.5028791297618733e-01
13                                     9.7843544536761251e-01
14                                     9.8879299482939742e-01
15                                     9.1003140094024659e-01
16                                     9.1097437966285988e-01
17                                     6.4835692259797617e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1268349520189380e+00
1                                      6.2087513662430229e+00
2                                      5.8515456675506448e+00
3                                      6.2082766666257410e+00
4                                      6.1267313711481961e+00
5                                      6.1353044452671766e+00
6                                      8.5759913921606734e-01
7                                      8.5552656098827184e-01
8                                      8.6338702093182895e-01
9                                      8.6332010223215083e-01
10                                     8.5763166084632880e-01
11                                     6.1234286028159426e+00
12                                     7.4249476340704845e+00
13                                     7.2490304634711256e-01
14                                     7.2442277541922029e-01
15                                     8.5246180208370370e-01
16                                     8.4750123257379739e-01
17                                     2.8347425953621567e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2683495201893802e-01
1                                     -2.0875136624302293e-01
2                                      1.4845433244935524e-01
3                                     -2.0827666662574096e-01
4                                     -1.2673137114819610e-01
5                                     -1.3530444526717655e-01
6                                      1.4240086078393266e-01
7                                      1.4447343901172816e-01
8                                      1.3661297906817105e-01
9                                      1.3667989776784917e-01
10                                     1.4236833915367120e-01
11                                    -1.2342860281594259e-01
12                                    -4.2494763407048453e-01
13                                     2.7509695365288744e-01
14                                     2.7557722458077971e-01
15                                     1.4753819791629630e-01
16                                     1.5249876742620261e-01
17                                     6.5257404637843308e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698782855716676e+00
1                                      3.9123956843055590e+00
2                                      3.5872138295280962e+00
3                                      3.9145322724122114e+00
4                                      3.8690098703977096e+00
5                                      3.8813264499221507e+00
6                                      9.6516729389657219e-01
7                                      9.6405725085395266e-01
8                                      9.6984126915040680e-01
9                                      9.6919209551714203e-01
10                                     9.6511318379910871e-01
11                                     3.7542520541530120e+00
12                                     3.3515809762925581e+00
13                                     9.3014837350976554e-01
14                                     9.3008337747513914e-01
15                                     9.7080651948975882e-01
16                                     9.7626840346808108e-01
17                                     6.9901914215124350e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698782855716889e+00
1                                      3.9123956843055332e+00
2                                      3.5872138295280376e+00
3                                      3.9145322724121900e+00
4                                      3.8690098703976297e+00
5                                      3.8813264499221436e+00
6                                      9.6516729389661582e-01
7                                      9.6405725085395000e-01
8                                      9.6984126915044733e-01
9                                      9.6919209551716123e-01
10                                     9.6511318379912281e-01
11                                     3.7542520541532403e+00
12                                     3.3515809762926079e+00
13                                     9.3014837350976665e-01
14                                     9.3008337747514758e-01
15                                     9.7080651948982988e-01
16                                     9.7626840346810118e-01
17                                     6.9901914215131455e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 630
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671543654809097e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 630
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671543654809097e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8931811390658041e+01
   &eCorr [&Type "Double"]      -3.8559016359625349e+00
   &eXC [&Type "Double"]      -9.2787713026620580e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 630
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0031066000000000e-01
   &NPoints [&Type "Integer"] 1702
   &SurfaceArea [&Type "Double"]       6.3423206486300001e+02
$End
$SCF_Timings
   &GeometryIndex 630
   &TOTAL [&Type "Double"]       1.0638066999999999e+01
   &PREP [&Type "Double"]       4.1753270000000002e+00
   &FOCK [&Type "Double"]       8.8223879999999966e+00
   &DENS [&Type "Double"]       8.3156000000000674e-02
   &ETOT [&Type "Double"]       4.4320000000001691e-02
   &POP [&Type "Double"]       2.5832410000000010e+00
   &TRAFO [&Type "Double"]       6.3932999999998685e-02
   &DIIS [&Type "Double"]       6.9272000000000666e-02
   &SOSCF [&Type "Double"]       2.4910200000000060e-01
   &XC [&Type "Double"]       3.1483579999999991e+00
   &FOCKSTART [&Type "Double"]       3.3607999999999194e-02
   &SOLV [&Type "Double"]       5.8753800000000034e-01
   &SOLV_INIT [&Type "Double"]       1.5180000000000016e-01
   &INT_BF [&Type "Double"]       5.9756999999987848e-02
   &INT_DENS [&Type "Double"]       6.4659000000008682e-02
   &INT_DENSIO [&Type "Double"]       2.0806459889999996e+03
   &INT_FUNC [&Type "Double"]       5.7329999999966574e-03
   &INT_POT [&Type "Double"]       7.0625000000011262e-02
   &INT_POTIO [&Type "Double"]       2.8220000000001022e-03
   &INT_SUM [&Type "Double"]       1.3010000000015509e-03
   &SPLITRIJ [&Type "Double"]       5.6516600000000228e-01
   &COSX [&Type "Double"]       5.3415070000000000e+00
$End
$VdW_Correction
   &GeometryIndex 630
   &vdW [&Type "Double"]      -3.3590072226428146e-02
$End
$Single_Point_Data
   &GeometryIndex 630
   &FinalEnergy [&Type "Double"]      -1.9671879555531361e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 630
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7242113280942921e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7408218952419194e+01
1                                      1.5440267165493173e+01
2                                     -8.5018075354351330e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4212396860913614e+01
1                                     -1.3533062431505879e+01
2                                      9.8817089234772926e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1958220915055797e+00
1                                      1.9072047339872942e+00
2                                      1.3799013880421596e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 631
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.617993358812    4.168292818182    3.881852265470
              C     -3.320237175464    5.139048437205    3.058057121010
              C     -1.088373784422    3.779391150553    3.409835978777
              C     -1.195087548572    1.424606109550    4.592115202451
              C     -3.490884030037    0.448190898308    5.416484097626
              C     -5.705975844462    1.820926869374    5.064912100623
              H     -7.339130372937    5.235303443935    3.590825750289
              H     -7.495522111817    1.059125036148    5.699091306813
              H     -3.258176814684    6.960867181090    2.123050828032
              H      0.526550697802    0.346278300583    4.857642323519
              H     -3.553175223629   -1.385108079917    6.322407624285
              C      1.411748227356    4.863338144221    2.595780248409
              N      2.582846644193    6.454824162549    4.632075802297
              H      2.787902231352    5.382095779619    6.216929656402
              H      1.353596816522    7.853667058582    5.115145188953
              H      1.174789647727    6.075340458466    0.948993037873
              H      2.624502008970    3.514291400870    2.178602172158
              Cu     5.834513952475    7.978343428694    3.831187933334
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 631
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2679743488350681e-01
1                                     -2.0864626339217462e-01
2                                      1.4728987074186595e-01
3                                     -2.0815588176710165e-01
4                                     -1.2669328619984732e-01
5                                     -1.3533900678260036e-01
6                                      1.4238094591808259e-01
7                                      1.4446941501446720e-01
8                                      1.3655165214152853e-01
9                                      1.3673950195623807e-01
10                                     1.4236068295481830e-01
11                                    -1.2172259920366368e-01
12                                    -4.2558795297205343e-01
13                                     2.7500779008901377e-01
14                                     2.7558224603618797e-01
15                                     1.4703010049585008e-01
16                                     1.5310024193826477e-01
17                                     6.5242997791488122e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 631
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3501171157601011e-01
1                                     -1.1163642079324809e-01
2                                     -1.5696835338626336e-01
3                                     -1.1100299741168573e-01
4                                     -1.3505178630768633e-01
5                                     -1.3424058228586144e-01
6                                      1.5053790499267572e-01
7                                      1.5045794220649233e-01
8                                      1.5263353707849336e-01
9                                      1.5294729635352178e-01
10                                     1.5055108127727834e-01
11                                    -2.0497032310431962e-01
12                                    -1.1786026198699062e-02
13                                     1.9764779439437064e-01
14                                     1.9754734297961951e-01
15                                     1.5400972993769790e-01
16                                     1.2226464439038542e-01
17                                     5.7207092745353805e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 631
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4094155967020334e+00
1                                      1.3854022974256719e+00
2                                      9.7342975006164034e-01
3                                      1.3362397870225837e+00
4                                      9.7734759886897482e-01
5                                      1.3426136699274349e+00
6                                      9.0447055802296261e-01
7                                      1.4060528188930912e+00
8                                      9.7747184547067734e-01
9                                      1.3875171931171217e+00
10                                     9.7333144255579485e-01
11                                     9.6774007936836071e-01
12                                     8.4877252216869958e-01
13                                     9.7830360078258283e-01
14                                     9.9167781436380997e-01
15                                     9.1007299117751117e-01
16                                     9.1120094655432993e-01
17                                     6.4869323965580572e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1267974348835113e+00
1                                      6.2086462633921702e+00
2                                      5.8527101292581385e+00
3                                      6.2081558817671025e+00
4                                      6.1266932861998473e+00
5                                      6.1353390067826030e+00
6                                      8.5761905408191741e-01
7                                      8.5553058498553303e-01
8                                      8.6344834785847169e-01
9                                      8.6326049804376170e-01
10                                     8.5763931704518193e-01
11                                     6.1217225992036681e+00
12                                     7.4255879529720534e+00
13                                     7.2499220991098623e-01
14                                     7.2441775396381236e-01
15                                     8.5296989950414992e-01
16                                     8.4689975806173534e-01
17                                     2.8347570022085090e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2679743488351125e-01
1                                     -2.0864626339217018e-01
2                                      1.4728987074186151e-01
3                                     -2.0815588176710254e-01
4                                     -1.2669328619984732e-01
5                                     -1.3533900678260302e-01
6                                      1.4238094591808259e-01
7                                      1.4446941501446697e-01
8                                      1.3655165214152831e-01
9                                      1.3673950195623830e-01
10                                     1.4236068295481807e-01
11                                    -1.2172259920366812e-01
12                                    -4.2558795297205343e-01
13                                     2.7500779008901377e-01
14                                     2.7558224603618764e-01
15                                     1.4703010049585008e-01
16                                     1.5310024193826466e-01
17                                     6.5242997791490964e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698523225089421e+00
1                                      3.9118059612300495e+00
2                                      3.5876475322837962e+00
3                                      3.9136478182810688e+00
4                                      3.8688245182745096e+00
5                                      3.8813833633243231e+00
6                                      9.6516974018784274e-01
7                                      9.6405755867960874e-01
8                                      9.6985014098564692e-01
9                                      9.6902855526504206e-01
10                                     9.6511302959894263e-01
11                                     3.7544206774188158e+00
12                                     3.3508663501798175e+00
13                                     9.3022619647928795e-01
14                                     9.3010478764965909e-01
15                                     9.7089477535404245e-01
16                                     9.7793884443737755e-01
17                                     6.9921664951887408e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698523225090264e+00
1                                      3.9118059612301996e+00
2                                      3.5876475322836034e+00
3                                      3.9136478182806780e+00
4                                      3.8688245182744012e+00
5                                      3.8813833633241828e+00
6                                      9.6516974018788082e-01
7                                      9.6405755867959608e-01
8                                      9.6985014098570477e-01
9                                      9.6902855526495402e-01
10                                     9.6511302959900147e-01
11                                     3.7544206774188122e+00
12                                     3.3508663501798086e+00
13                                     9.3022619647928362e-01
14                                     9.3010478764966953e-01
15                                     9.7089477535402824e-01
16                                     9.7793884443735646e-01
17                                     6.9921664951889539e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
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5                                      0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 631
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671513260586491e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 631
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671513260586491e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8938213341650865e+01
   &eCorr [&Type "Double"]      -3.8562290082595840e+00
   &eXC [&Type "Double"]      -9.2794442349910454e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 631
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032323200000000e-01
   &NPoints [&Type "Integer"] 1700
   &SurfaceArea [&Type "Double"]       6.3385440942299999e+02
$End
$SCF_Timings
   &GeometryIndex 631
   &TOTAL [&Type "Double"]       1.3219611000000000e+01
   &PREP [&Type "Double"]       4.4263880000000002e+00
   &FOCK [&Type "Double"]       1.1066374999999997e+01
   &DENS [&Type "Double"]       1.9656499999999966e-01
   &ETOT [&Type "Double"]       8.9615000000000222e-02
   &POP [&Type "Double"]       2.6998720000000027e+00
   &TRAFO [&Type "Double"]       1.1322199999999771e-01
   &DIIS [&Type "Double"]       3.5059899999999722e-01
   &SOSCF [&Type "Double"]       2.8530799999999701e-01
   &XC [&Type "Double"]       2.5913440000000012e+00
   &FOCKSTART [&Type "Double"]       3.9392999999994238e-02
   &SOLV [&Type "Double"]       1.0178409999999989e+00
   &SOLV_INIT [&Type "Double"]       1.3323999999999980e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.0194499999999351e-01
   &INT_DENS [&Type "Double"]       1.0087699999999433e-01
   &INT_DENSIO [&Type "Double"]       4.2226005659999992e+03
   &INT_FUNC [&Type "Double"]       9.6509999999980778e-03
   &INT_POT [&Type "Double"]       9.6042999999996326e-02
   &INT_POTIO [&Type "Double"]       4.8190000000110089e-03
   &INT_SUM [&Type "Double"]       5.4530000000001522e-03
   &SPLITRIJ [&Type "Double"]       1.0596330000000007e+00
   &COSX [&Type "Double"]       6.7479349999999982e+00
$End
$VdW_Correction
   &GeometryIndex 631
   &vdW [&Type "Double"]      -3.3600279587174799e-02
$End
$Single_Point_Data
   &GeometryIndex 631
   &FinalEnergy [&Type "Double"]      -1.9671849263382362e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 631
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.2768901488008094e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.0803105754158507e-05
1                                     -4.1137426049020170e-05
2                                      2.1269200566273678e-05
3                                      4.9707189930633250e-05
4                                      7.2829455064593189e-05
5                                     -7.0434594331830654e-05
6                                      3.6406577753485226e-04
7                                     -2.9466808779489515e-04
8                                     -2.9768771001349872e-06
9                                     -1.1645730090238757e-04
10                                    -3.5967621682506828e-05
11                                     7.6340953485919970e-05
12                                     3.7684098573266588e-05
13                                     1.4637024895365841e-05
14                                    -8.4042267195616048e-06
15                                    -2.1597733226732521e-05
16                                     3.2034022521134316e-05
17                                    -1.9076867297493933e-05
18                                     6.0513743560093808e-06
19                                     6.6204911166271711e-06
20                                    -5.4515499066539711e-06
21                                    -8.8545852046324541e-07
22                                    -1.8339536496482170e-06
23                                    -1.4371942105669981e-05
24                                    -1.6526212732427483e-06
25                                     3.3020892657013336e-06
26                                     5.6733956099120557e-06
27                                    -7.9191913088830180e-07
28                                     1.7730445066837641e-05
29                                    -3.8947073600261660e-05
30                                    -3.2094031230987748e-06
31                                    -4.1710249001433871e-06
32                                    -1.5710952936512222e-05
33                                     5.8549804445538596e-02
34                                    -6.5083990729405239e-02
35                                    -1.9937897655898630e-02
36                                     7.2405971037909148e-05
37                                    -3.5521307813008471e-04
38                                    -1.4140338723929186e-04
39                                     1.7284895631198768e-05
40                                     1.6026642413806869e-05
41                                     6.8798743056206857e-07
42                                    -8.5070177426272673e-05
43                                     1.3672840414274143e-05
44                                    -6.8066204372746789e-06
45                                     2.5039776998621083e-04
46                                    -2.1510140437652921e-04
47                                    -7.3390001526322797e-05
48                                    -5.9157090382523411e-02
49                                     6.5832459059975063e-02
50                                     2.0222445506558048e-02
51                                     5.0156519502640219e-05
52                                     2.2771829829401364e-05
53                                     8.4546376413670592e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 632
   &NAtoms [&Type "Integer"] 18
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.617417415896    4.169105496248    3.883383844361
              C     -3.319497366936    5.139544672073    3.059736098015
              C     -1.088033528946    3.778917869365    3.410234116057
              C     -1.195309732614    1.423405388126    4.590952688192
              C     -3.491334799313    0.447156030156    5.415023873555
              C     -5.705981678135    1.820907790470    5.064854025748
              H     -7.338258275673    5.236904806897    3.593466267547
              H     -7.495654855206    1.059342177219    5.698976332935
              H     -3.256976156704    6.961894093601    2.125785461579
              H      0.526015166990    0.344358453520    4.855885893581
              H     -3.554064985549   -1.386674036715    6.319848985862
              C      1.413321358811    4.860939073803    2.595796246027
              N      2.581722029509    6.456852894518    4.631185320173
              H      2.785214942626    5.386727372960    6.218041894183
              H      1.351904832043    7.856221218295    5.110686439068
              H      1.175530446210    6.072099021937    0.948180283532
              H      2.626730827548    3.511592366795    2.181504895254
              Cu     5.833983152796    7.979527908742    3.831445972652
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 632
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2682350396480135e-01
1                                     -2.0875361019379390e-01
2                                      1.4731603823102635e-01
3                                     -2.0800108775812109e-01
4                                     -1.2679064286103614e-01
5                                     -1.3531142456026224e-01
6                                      1.4239504228037769e-01
7                                      1.4447262297896657e-01
8                                      1.3656942973774688e-01
9                                      1.3673669971114788e-01
10                                     1.4234995315298293e-01
11                                    -1.2161998392563333e-01
12                                    -4.2562617157466853e-01
13                                     2.7499209039396788e-01
14                                     2.7559807294155625e-01
15                                     1.4699343093416206e-01
16                                     1.5314468215379540e-01
17                                     6.5235836232196576e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 632
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
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6                                                        1
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8                                                        1
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11                                                       6
12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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0                                     -1.3501531191473859e-01
1                                     -1.1168452750319169e-01
2                                     -1.5693283437701666e-01
3                                     -1.1102301580735663e-01
4                                     -1.3506001839547466e-01
5                                     -1.3425562593966056e-01
6                                      1.5054425307179065e-01
7                                      1.5045903685951223e-01
8                                      1.5263308822809807e-01
9                                      1.5295275178908152e-01
10                                     1.5054883088204229e-01
11                                    -2.0462407304614327e-01
12                                    -1.1890629340557624e-02
13                                     1.9763132019881324e-01
14                                     1.9748170424473444e-01
15                                     1.5403703007678771e-01
16                                     1.2220113413961065e-01
17                                     5.7199688683303762e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 632
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

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1                                      1.3853071778523973e+00
2                                      9.7342556370922506e-01
3                                      1.3361587029684219e+00
4                                      9.7732606566580027e-01
5                                      1.3428940255731205e+00
6                                      9.0429976949471147e-01
7                                      1.4059999020375991e+00
8                                      9.7744011805746145e-01
9                                      1.3876180322672140e+00
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11                                     9.6773555647341969e-01
12                                     8.4885106414668765e-01
13                                     9.7831106076220475e-01
14                                     9.9161860388528411e-01
15                                     9.1007523485485609e-01
16                                     9.1121118475160756e-01
17                                     6.4879269737792322e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1268235039648058e+00
1                                      6.2087536101937957e+00
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3                                      6.2080010877581291e+00
4                                      6.1267906428610335e+00
5                                      6.1353114245602622e+00
6                                      8.5760495771962220e-01
7                                      8.5552737702103376e-01
8                                      8.6343057026225323e-01
9                                      8.6326330028885190e-01
10                                     8.5765004684701696e-01
11                                     6.1216199839256351e+00
12                                     7.4256261715746668e+00
13                                     7.2500790960603223e-01
14                                     7.2440192705844353e-01
15                                     8.5300656906583783e-01
16                                     8.4685531784620482e-01
17                                     2.8347641637678031e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2682350396480579e-01
1                                     -2.0875361019379568e-01
2                                      1.4731603823102457e-01
3                                     -2.0800108775812909e-01
4                                     -1.2679064286103348e-01
5                                     -1.3531142456026224e-01
6                                      1.4239504228037780e-01
7                                      1.4447262297896624e-01
8                                      1.3656942973774677e-01
9                                      1.3673669971114810e-01
10                                     1.4234995315298304e-01
11                                    -1.2161998392563511e-01
12                                    -4.2562617157466676e-01
13                                     2.7499209039396777e-01
14                                     2.7559807294155647e-01
15                                     1.4699343093416217e-01
16                                     1.5314468215379518e-01
17                                     6.5235836232196931e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699529801796277e+00
1                                      3.9118140799564642e+00
2                                      3.5877413287253797e+00
3                                      3.9138027074363206e+00
4                                      3.8689578775890086e+00
5                                      3.8813039652924317e+00
6                                      9.6516827546250994e-01
7                                      9.6405498928517375e-01
8                                      9.6985549274931393e-01
9                                      9.6901487855278945e-01
10                                     9.6511689681389801e-01
11                                     3.7543967770281146e+00
12                                     3.3510471682841434e+00
13                                     9.3023413683725997e-01
14                                     9.3012383187567682e-01
15                                     9.7088375221158973e-01
16                                     9.7797877502982533e-01
17                                     6.9934483317248208e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699529801799812e+00
1                                      3.9118140799568746e+00
2                                      3.5877413287254445e+00
3                                      3.9138027074364183e+00
4                                      3.8689578775888949e+00
5                                      3.8813039652926316e+00
6                                      9.6516827546257433e-01
7                                      9.6405498928522448e-01
8                                      9.6985549274939387e-01
9                                      9.6901487855282187e-01
10                                     9.6511689681388224e-01
11                                     3.7543967770280169e+00
12                                     3.3510471682842535e+00
13                                     9.3023413683726275e-01
14                                     9.3012383187569270e-01
15                                     9.7088375221159473e-01
16                                     9.7797877502980091e-01
17                                     6.9934483317251761e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 632
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671513163070238e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 632
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671513163070238e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8938009915859652e+01
   &eCorr [&Type "Double"]      -3.8562122441180446e+00
   &eXC [&Type "Double"]      -9.2794222159977693e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 632
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0031839500000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3383778690099996e+02
$End
$SCF_Timings
   &GeometryIndex 632
   &TOTAL [&Type "Double"]       1.1294827999999999e+01
   &PREP [&Type "Double"]       3.8021900000000000e+00
   &FOCK [&Type "Double"]       9.0324820000000017e+00
   &DENS [&Type "Double"]       2.3885700000000121e-01
   &ETOT [&Type "Double"]       7.6108000000001397e-02
   &POP [&Type "Double"]       2.6998559999999987e+00
   &TRAFO [&Type "Double"]       5.5737000000000592e-02
   &DIIS [&Type "Double"]       7.4879999999999391e-02
   &SOSCF [&Type "Double"]       3.1630400000000236e-01
   &XC [&Type "Double"]       2.0262980000000033e+00
   &FOCKSTART [&Type "Double"]       1.1030399999999974e-01
   &SOLV [&Type "Double"]       7.8656799999999993e-01
   &SOLV_INIT [&Type "Double"]       1.4048000000000016e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.0385000000004148e-02
   &INT_DENS [&Type "Double"]       7.8966999999986243e-02
   &INT_DENSIO [&Type "Double"]       2.8101757940000002e+03
   &INT_FUNC [&Type "Double"]       7.5859999999927652e-03
   &INT_POT [&Type "Double"]       7.1852000000000693e-02
   &INT_POTIO [&Type "Double"]       8.2710000000130179e-03
   &INT_SUM [&Type "Double"]       1.9510000000009242e-03
   &SPLITRIJ [&Type "Double"]       8.2646899999999945e-01
   &COSX [&Type "Double"]       5.9669590000000010e+00
$End
$VdW_Correction
   &GeometryIndex 632
   &vdW [&Type "Double"]      -3.3599714442871485e-02
$End
$Single_Point_Data
   &GeometryIndex 632
   &FinalEnergy [&Type "Double"]      -1.9671849160214667e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 632
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7247885188943619e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7423411028421892e+01
1                                      1.5423835611607842e+01
2                                     -8.5651892814572927e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4226362517040634e+01
1                                     -1.3517443215199730e+01
2                                      9.9289472247695798e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1970485113812579e+00
1                                      1.9063923964081120e+00
2                                      1.3637579433122871e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 633
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.615976481861    4.168500854132    3.882371542301
              C     -3.317743567986    5.138154765595    3.058671452291
              C     -1.086629289725    3.777129197894    3.409846962200
              C     -1.194574229114    1.422014616916    4.591298579130
              C     -3.490913534534    0.446550224455    5.415424155540
              C     -5.705207892573    1.820697012979    5.064574528044
              H     -7.336541367191    5.236601474965    3.591925645332
              H     -7.495125238076    1.059740656181    5.698739424917
              H     -3.254702719154    6.960194547886    2.124151425536
              H      0.526474895066    0.342658360301    4.856763715344
              H     -3.554162754819   -1.386979366372    6.320822265760
              C      1.415062925204    4.858321591236    2.595343996710
              N      2.583602587696    6.454612268738    4.630357796629
              H      2.786675324053    5.384942116419    6.217575339139
              H      1.354051852690    7.854413093283    5.109280131140
              H      1.177731128788    6.069014787826    0.947318664284
              H      2.603572279066    3.535964763226    2.190025833547
              Cu     5.836300044032    7.976291632351    3.830497180479
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 633
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2673492898317562e-01
1                                     -2.0879108057188578e-01
2                                      1.4627102539539383e-01
3                                     -2.0793741922285580e-01
4                                     -1.2665474591356141e-01
5                                     -1.3544120016677041e-01
6                                      1.4238442139961871e-01
7                                      1.4446437949059676e-01
8                                      1.3651808457513281e-01
9                                      1.3678065538177031e-01
10                                     1.4235345237382069e-01
11                                    -1.1989627371892020e-01
12                                    -4.2626262462419096e-01
13                                     2.7490202427007249e-01
14                                     2.7560570846032151e-01
15                                     1.4649350761116242e-01
16                                     1.5371796014070527e-01
17                                     6.5222705410283055e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 633
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3503744552028252e-01
1                                     -1.1165381322367196e-01
2                                     -1.5545366630882640e-01
3                                     -1.1090234436855706e-01
4                                     -1.3508101125810512e-01
5                                     -1.3428992094464132e-01
6                                      1.5053393248917035e-01
7                                      1.5045601979764500e-01
8                                      1.5261770529719076e-01
9                                      1.5299228237731211e-01
10                                     1.5054675983264576e-01
11                                    -2.0119366960556828e-01
12                                    -1.0990305648232557e-02
13                                     1.9765267978930579e-01
14                                     1.9755336871576290e-01
15                                     1.5473741175659139e-01
16                                     1.1525575362353246e-01
17                                     5.7225626319882039e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 633
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4095770945943638e+00
1                                      1.3852522331692350e+00
2                                      9.7346585856192380e-01
3                                      1.3360819505309256e+00
4                                      9.7740251160369440e-01
5                                      1.3431798490970410e+00
6                                      9.0447223660720744e-01
7                                      1.4056698605110767e+00
8                                      9.7757675374114350e-01
9                                      1.3877047676371863e+00
10                                     9.7333598641300900e-01
11                                     9.6774611616837403e-01
12                                     8.4720406133967519e-01
13                                     9.7813171488370743e-01
14                                     9.9474047413264366e-01
15                                     9.1011478899637199e-01
16                                     9.1143543094568813e-01
17                                     6.4912278030625026e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1267349289831747e+00
1                                      6.2087910805718876e+00
2                                      5.8537289746046044e+00
3                                      6.2079374192228531e+00
4                                      6.1266547459135641e+00
5                                      6.1354412001667749e+00
6                                      8.5761557860038162e-01
7                                      8.5553562050940357e-01
8                                      8.6348191542486719e-01
9                                      8.6321934461822991e-01
10                                     8.5764654762617942e-01
11                                     6.1198962737189184e+00
12                                     7.4262626246241892e+00
13                                     7.2509797572992774e-01
14                                     7.2439429153967783e-01
15                                     8.5350649238883758e-01
16                                     8.4628203985929473e-01
17                                     2.8347772945897184e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2673492898317473e-01
1                                     -2.0879108057188756e-01
2                                      1.4627102539539560e-01
3                                     -2.0793741922285314e-01
4                                     -1.2665474591356407e-01
5                                     -1.3544120016677486e-01
6                                      1.4238442139961838e-01
7                                      1.4446437949059643e-01
8                                      1.3651808457513281e-01
9                                      1.3678065538177009e-01
10                                     1.4235345237382058e-01
11                                    -1.1989627371891842e-01
12                                    -4.2626262462418918e-01
13                                     2.7490202427007226e-01
14                                     2.7560570846032217e-01
15                                     1.4649350761116242e-01
16                                     1.5371796014070527e-01
17                                     6.5222705410281634e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698101956741118e+00
1                                      3.9113046812948475e+00
2                                      3.5879420765162715e+00
3                                      3.9128039639514700e+00
4                                      3.8685874029308103e+00
5                                      3.8814327812654836e+00
6                                      9.6516708848739574e-01
7                                      9.6405863391737456e-01
8                                      9.6987082976260208e-01
9                                      9.6886403713779390e-01
10                                     9.6510737579133177e-01
11                                     3.7545921200079677e+00
12                                     3.3502426371000098e+00
13                                     9.3030945941349419e-01
14                                     9.3014722427830521e-01
15                                     9.7095650334783956e-01
16                                     9.7985944536124348e-01
17                                     6.9952663021506822e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698101956742592e+00
1                                      3.9113046812947800e+00
2                                      3.5879420765162369e+00
3                                      3.9128039639513537e+00
4                                      3.8685874029307055e+00
5                                      3.8814327812655414e+00
6                                      9.6516708848743626e-01
7                                      9.6405863391735891e-01
8                                      9.6987082976258610e-01
9                                      9.6886403713778468e-01
10                                     9.6510737579130279e-01
11                                     3.7545921200079224e+00
12                                     3.3502426370999974e+00
13                                     9.3030945941349596e-01
14                                     9.3014722427830743e-01
15                                     9.7095650334783135e-01
16                                     9.7985944536124725e-01
17                                     6.9952663021519612e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
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10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 633
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671474339924039e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 633
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671474339924039e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8944574160567868e+01
   &eCorr [&Type "Double"]      -3.8565430361103106e+00
   &eXC [&Type "Double"]      -9.2801117196678177e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 633
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033185999999999e-01
   &NPoints [&Type "Integer"] 1700
   &SurfaceArea [&Type "Double"]       6.3351952713200001e+02
$End
$SCF_Timings
   &GeometryIndex 633
   &TOTAL [&Type "Double"]       1.0449412000000001e+01
   &PREP [&Type "Double"]       5.2497379999999998e+00
   &FOCK [&Type "Double"]       8.4890959999999982e+00
   &DENS [&Type "Double"]       1.3009100000000018e-01
   &ETOT [&Type "Double"]       9.6847999999998713e-02
   &POP [&Type "Double"]       2.5987809999999989e+00
   &TRAFO [&Type "Double"]       1.0816599999999887e-01
   &DIIS [&Type "Double"]       3.2805700000000027e-01
   &SOSCF [&Type "Double"]       1.5395900000000040e-01
   &XC [&Type "Double"]       1.9528390000000000e+00
   &FOCKSTART [&Type "Double"]       3.5168999999998007e-02
   &SOLV [&Type "Double"]       8.0843800000000066e-01
   &SOLV_INIT [&Type "Double"]       1.4012799999999981e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.1659000000009030e-02
   &INT_DENS [&Type "Double"]       8.4319999999999951e-02
   &INT_DENSIO [&Type "Double"]       3.0800888750000004e+03
   &INT_FUNC [&Type "Double"]       7.6280000000048531e-03
   &INT_POT [&Type "Double"]       8.3414999999994244e-02
   &INT_POTIO [&Type "Double"]       3.2120000000066540e-03
   &INT_SUM [&Type "Double"]       2.3920000000021702e-03
   &SPLITRIJ [&Type "Double"]       6.9567100000000170e-01
   &COSX [&Type "Double"]       5.6689170000000022e+00
$End
$VdW_Correction
   &GeometryIndex 633
   &vdW [&Type "Double"]      -3.3609807812310724e-02
$End
$Single_Point_Data
   &GeometryIndex 633
   &FinalEnergy [&Type "Double"]      -1.9671810438002162e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 633
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6229181507055618e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.3787397761139612e-05
1                                     -4.2920847133156201e-05
2                                      2.3308692720545742e-05
3                                      5.4454676905822089e-05
4                                      8.4099438277659413e-05
5                                     -8.4539189308232079e-05
6                                      4.3181403731667507e-04
7                                     -3.5587065739370636e-04
8                                      1.9904154424134915e-05
9                                     -1.4743477149546636e-04
10                                    -3.2132505028667144e-05
11                                     8.6143328547923830e-05
12                                     4.6850435070817264e-05
13                                     1.9787165011935491e-05
14                                    -1.3312548942093493e-05
15                                    -2.7428448919194050e-05
16                                     3.3946302840430525e-05
17                                    -2.0112105568127983e-05
18                                     3.6203860777469436e-06
19                                     7.5319988910530628e-06
20                                    -6.6488861408367831e-06
21                                    -3.0033106054009489e-06
22                                    -3.1581215824684033e-06
23                                    -1.2753385772778080e-05
24                                    -2.7048470700329519e-06
25                                     4.2526937234535185e-06
26                                     6.4820244495059878e-06
27                                     5.5763643783650753e-06
28                                     2.2909567677439012e-05
29                                    -4.4045869116680442e-05
30                                    -2.1585717437391773e-06
31                                    -4.9636486134397315e-06
32                                    -1.4479551363130196e-05
33                                     7.4478387114529532e-02
34                                    -8.2832543086304708e-02
35                                    -2.5121314166045971e-02
36                                     6.5589089249805583e-05
37                                    -3.8253327941315841e-04
38                                    -1.6187104531277267e-04
39                                     1.8912900808158099e-05
40                                     2.0084958771971747e-05
41                                     1.5277404059130945e-06
42                                    -8.9638609362670740e-05
43                                     1.0557127510031194e-05
44                                     2.3572197883749504e-06
45                                     3.0370088900290228e-04
46                                    -2.4580285362757958e-04
47                                    -1.1510401470438684e-04
48                                    -7.5171938585000986e-02
49                                     8.3666990330584889e-02
50                                     2.5447568831122109e-02
51                                     5.9188413176048012e-05
52                                     2.9765346033021963e-05
53                                     6.8887419108283241e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 634
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   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.615264073661    4.169423215215    3.884206534046
              C     -3.316912606564    5.138730681702    3.060559301322
              C     -1.086268956275    3.776600606980    3.410164711078
              C     -1.194777372512    1.420624565530    4.589826750739
              C     -3.491333474231    0.445349577040    5.413734161647
              C     -5.705113755317    1.820674083740    5.064589915747
              H     -7.335496150890    5.238423912497    3.595122477971
              H     -7.495150037562    1.059990511416    5.698739052194
              H     -3.253390204776    6.961377778888    2.127250383517
              H      0.525907087987    0.340437042802    4.854531397169
              H     -3.555058509094   -1.388798124429    6.317846587801
              C      1.416812536027    4.855637908973    2.595353936252
              N      2.582177871446    6.456990110357    4.629299104642
              H      2.782987337666    5.390460819725    6.218962598930
              H      1.352112943294    7.857675296075    5.103673323717
              H      1.178556953585    6.065305704396    0.946412213745
              H      2.606125646221    3.532926882191    2.193564509143
              Cu     5.835978726218    7.976992024915    3.831151678660
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 634
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
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3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2672702251224610e-01
1                                     -2.0893288381221531e-01
2                                      1.4630295155038642e-01
3                                     -2.0781092446850291e-01
4                                     -1.2673229639353512e-01
5                                     -1.3539496759858594e-01
6                                      1.4238983749275613e-01
7                                      1.4445590566104405e-01
8                                      1.3652677388334733e-01
9                                      1.3677025883303073e-01
10                                     1.4233464756896574e-01
11                                    -1.1975347161710381e-01
12                                    -4.2629571548915290e-01
13                                     2.7488534869022918e-01
14                                     2.7562051416470235e-01
15                                     1.4647076326293695e-01
16                                     1.5375636584486552e-01
17                                     6.5213391493897888e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 634
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3501736664241193e-01
1                                     -1.1169729203828371e-01
2                                     -1.5547286093209056e-01
3                                     -1.1092503229484318e-01
4                                     -1.3507728121356344e-01
5                                     -1.3428044895450331e-01
6                                      1.5053650283688780e-01
7                                      1.5045222938256542e-01
8                                      1.5261536329398195e-01
9                                      1.5299661655825370e-01
10                                     1.5054076202630418e-01
11                                    -2.0079848787812704e-01
12                                    -1.1101380235838398e-02
13                                     1.9763458009803947e-01
14                                     1.9747995853008227e-01
15                                     1.5476024295301172e-01
16                                     1.1518300203439713e-01
17                                     5.7217089247609465e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 634
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4097035356836027e+00
1                                      1.3851319102796196e+00
2                                      9.7346717558947982e-01
3                                      1.3359877362284003e+00
4                                      9.7739145903616786e-01
5                                      1.3434369267641417e+00
6                                      9.0433934222147794e-01
7                                      1.4055892151333167e+00
8                                      9.7755764904433251e-01
9                                      1.3877984012267022e+00
10                                     9.7335077774004164e-01
11                                     9.6775003406476023e-01
12                                     8.4725012323320947e-01
13                                     9.7813210785111904e-01
14                                     9.9466306858880205e-01
15                                     9.1011865438507467e-01
16                                     9.1144758931783576e-01
17                                     6.4924173739790136e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1267270225122461e+00
1                                      6.2089328838122162e+00
2                                      5.8536970484496100e+00
3                                      6.2078109244685020e+00
4                                      6.1267322963935378e+00
5                                      6.1353949675985815e+00
6                                      8.5761016250724365e-01
7                                      8.5554409433895606e-01
8                                      8.6347322611665223e-01
9                                      8.6322974116696938e-01
10                                     8.5766535243103381e-01
11                                     6.1197534716171020e+00
12                                     7.4262957154891476e+00
13                                     7.2511465130977115e-01
14                                     7.2437948583529743e-01
15                                     8.5352923673706282e-01
16                                     8.4624363415513426e-01
17                                     2.8347866085061028e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2672702251224610e-01
1                                     -2.0893288381221620e-01
2                                      1.4630295155038997e-01
3                                     -2.0781092446850202e-01
4                                     -1.2673229639353778e-01
5                                     -1.3539496759858149e-01
6                                      1.4238983749275635e-01
7                                      1.4445590566104394e-01
8                                      1.3652677388334777e-01
9                                      1.3677025883303062e-01
10                                     1.4233464756896619e-01
11                                    -1.1975347161710204e-01
12                                    -4.2629571548914758e-01
13                                     2.7488534869022885e-01
14                                     2.7562051416470257e-01
15                                     1.4647076326293718e-01
16                                     1.5375636584486574e-01
17                                     6.5213391493897177e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698564822075285e+00
1                                      3.9113052046947399e+00
2                                      3.5879932153223226e+00
3                                      3.9129514049786032e+00
4                                      3.8686888031299489e+00
5                                      3.8813544171142746e+00
6                                      9.6516784043745296e-01
7                                      9.6405818516318920e-01
8                                      9.6988361417110835e-01
9                                      9.6885500501784405e-01
10                                     9.6511330453455790e-01
11                                     3.7545506141389469e+00
12                                     3.3504242041240104e+00
13                                     9.3032039891233187e-01
14                                     9.3016841080389179e-01
15                                     9.7093571923243482e-01
16                                     9.7990299834106998e-01
17                                     6.9968052168989203e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698564822075117e+00
1                                      3.9113052046945862e+00
2                                      3.5879932153222969e+00
3                                      3.9129514049786698e+00
4                                      3.8686888031302393e+00
5                                      3.8813544171143546e+00
6                                      9.6516784043743087e-01
7                                      9.6405818516322495e-01
8                                      9.6988361417106472e-01
9                                      9.6885500501789090e-01
10                                     9.6511330453461353e-01
11                                     3.7545506141388962e+00
12                                     3.3504242041239785e+00
13                                     9.3032039891233542e-01
14                                     9.3016841080387880e-01
15                                     9.7093571923241428e-01
16                                     9.7990299834106764e-01
17                                     6.9968052168994177e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 634
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671474137403418e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 634
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671474137403418e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8944407571194489e+01
   &eCorr [&Type "Double"]      -3.8565268146337082e+00
   &eXC [&Type "Double"]      -9.2800934385828199e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 634
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032403199999999e-01
   &NPoints [&Type "Integer"] 1700
   &SurfaceArea [&Type "Double"]       6.3349033021299999e+02
$End
$SCF_Timings
   &GeometryIndex 634
   &TOTAL [&Type "Double"]       1.7185777999999999e+01
   &PREP [&Type "Double"]       3.8739270000000001e+00
   &FOCK [&Type "Double"]       1.3968007999999999e+01
   &DENS [&Type "Double"]       5.8525200000000055e-01
   &ETOT [&Type "Double"]       7.7288000000001134e-02
   &POP [&Type "Double"]       3.2971930000000000e+00
   &TRAFO [&Type "Double"]       6.4820999999998463e-02
   &DIIS [&Type "Double"]       7.6840999999999937e-02
   &SOSCF [&Type "Double"]       3.7991700000000161e-01
   &XC [&Type "Double"]       3.8372519999999959e+00
   &FOCKSTART [&Type "Double"]       9.3492000000003017e-02
   &SOLV [&Type "Double"]       8.6592900000000395e-01
   &SOLV_INIT [&Type "Double"]       1.2034300000000009e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2556100000000647e-01
   &INT_DENS [&Type "Double"]       1.1633699999999880e-01
   &INT_DENSIO [&Type "Double"]       3.7400702020000008e+03
   &INT_FUNC [&Type "Double"]       1.1006000000007177e-02
   &INT_POT [&Type "Double"]       1.1368799999999890e-01
   &INT_POTIO [&Type "Double"]       3.7749999999814321e-03
   &INT_SUM [&Type "Double"]       2.8650000000025599e-03
   &SPLITRIJ [&Type "Double"]       7.0420199999999866e-01
   &COSX [&Type "Double"]       9.7802420000000012e+00
$End
$VdW_Correction
   &GeometryIndex 634
   &vdW [&Type "Double"]      -3.3609488309904227e-02
$End
$Single_Point_Data
   &GeometryIndex 634
   &FinalEnergy [&Type "Double"]      -1.9671810232286516e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 634
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7250530819946901e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7439088105454449e+01
1                                      1.5405615882874590e+01
2                                     -8.6114876296365728e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4241303612760980e+01
1                                     -1.3499843415432185e+01
2                                      9.9615285292318489e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1977844926934686e+00
1                                      1.9057724674424055e+00
2                                      1.3500408995952762e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 635
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.613822317965    4.168817685579    3.883194685669
              C     -3.315157351290    5.137339519789    3.059497690115
              C     -1.084863940543    3.774810509748    3.409783460669
              C     -1.194042417842    1.419232513495    4.590178827042
              C     -3.490913411407    0.444742829484    5.414138089678
              C     -5.704340490451    1.820462565257    5.064311193301
              H     -7.333777882095    5.238119872565    3.593580078026
              H     -7.494621431195    1.060388549541    5.698500907124
              H     -3.251114259048    6.959676796975    2.125619167749
              H      0.526365699527    0.338735683807    4.855417615250
              H     -3.555158499922   -1.389104243792    6.318823736659
              C      1.418555129493    4.853018208164    2.594911090408
              N      2.584058889459    6.454747763644    4.628479851413
              H      2.784447013016    5.388675588584    6.218503256301
              H      1.354260893974    7.855864035033    5.102273366920
              H      1.180760214205    6.062218685682    0.945559980516
              H      2.582961933289    3.557322177024    2.202000413329
              Cu     5.838296190355    7.973753857432    3.830215228150
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 635
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2665864270184279e-01
1                                     -2.0898965119771162e-01
2                                      1.4521522963781575e-01
3                                     -2.0762878188684475e-01
4                                     -1.2664090549212936e-01
5                                     -1.3548150007124704e-01
6                                      1.4237907397816818e-01
7                                      1.4445522796152233e-01
8                                      1.3648314060389066e-01
9                                      1.3683282452155732e-01
10                                     1.4233318538791706e-01
11                                    -1.1798236567672493e-01
12                                    -4.2695307592492870e-01
13                                     2.7480096901355244e-01
14                                     2.7563503993537886e-01
15                                     1.4597111723911704e-01
16                                     1.5421201498587123e-01
17                                     6.5201709968636834e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 635
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3503968451746040e-01
1                                     -1.1165492398841170e-01
2                                     -1.5392929852505066e-01
3                                     -1.1079258612585274e-01
4                                     -1.3509706080747286e-01
5                                     -1.3431606374829919e-01
6                                      1.5052759893532608e-01
7                                      1.5045038697528157e-01
8                                      1.5260114268368807e-01
9                                      1.5303620823150466e-01
10                                     1.5053952725793462e-01
11                                    -1.9706055848120485e-01
12                                    -1.0150314066541988e-02
13                                     1.9766048038282091e-01
14                                     1.9755920594971133e-01
15                                     1.5551099943950986e-01
16                                     1.0771797550964657e-01
17                                     5.7243696489462437e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 635
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4097486598721285e+00
1                                      1.3850928978013151e+00
2                                      9.7350208351260981e-01
3                                      1.3360103685926636e+00
4                                      9.7745929878959414e-01
5                                      1.3437836318304188e+00
6                                      9.0436538092446828e-01
7                                      1.4053014158264563e+00
8                                      9.7766070138803940e-01
9                                      1.3878810618440258e+00
10                                     9.7335337835932678e-01
11                                     9.6774358960738849e-01
12                                     8.4549616897316249e-01
13                                     9.7793482643965735e-01
14                                     9.9810235176749518e-01
15                                     9.1015276721593907e-01
16                                     9.1166619517620617e-01
17                                     6.4955453015575870e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1266586427018384e+00
1                                      6.2089896511977045e+00
2                                      5.8547847703621860e+00
3                                      6.2076287818868483e+00
4                                      6.1266409054921311e+00
5                                      6.1354815000712453e+00
6                                      8.5762092602183193e-01
7                                      8.5554477203847767e-01
8                                      8.6351685939610778e-01
9                                      8.6316717547844246e-01
10                                     8.5766681461208338e-01
11                                     6.1179823656767249e+00
12                                     7.4269530759249278e+00
13                                     7.2519903098644756e-01
14                                     7.2436496006462081e-01
15                                     8.5402888276088273e-01
16                                     8.4578798501412877e-01
17                                     2.8347982900313625e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2665864270183835e-01
1                                     -2.0898965119770452e-01
2                                      1.4521522963781397e-01
3                                     -2.0762878188684830e-01
4                                     -1.2664090549213114e-01
5                                     -1.3548150007124526e-01
6                                      1.4237907397816807e-01
7                                      1.4445522796152233e-01
8                                      1.3648314060389222e-01
9                                      1.3683282452155754e-01
10                                     1.4233318538791662e-01
11                                    -1.1798236567672493e-01
12                                    -4.2695307592492782e-01
13                                     2.7480096901355244e-01
14                                     2.7563503993537919e-01
15                                     1.4597111723911727e-01
16                                     1.5421201498587123e-01
17                                     6.5201709968637545e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697927850843854e+00
1                                      3.9109050775193381e+00
2                                      3.5882029523690306e+00
3                                      3.9119520401926602e+00
4                                      3.8683822220197150e+00
5                                      3.8814287225567830e+00
6                                      9.6516798762876510e-01
7                                      9.6405952168261111e-01
8                                      9.6989411636096778e-01
9                                      9.6869978181496141e-01
10                                     9.6511009579910079e-01
11                                     3.7547937659000237e+00
12                                     3.3495391066730420e+00
13                                     9.3039145234458465e-01
14                                     9.3019206191249393e-01
15                                     9.7099693555948274e-01
16                                     9.8205734662860611e-01
17                                     6.9984214187210370e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697927850845248e+00
1                                      3.9109050775195158e+00
2                                      3.5882029523689747e+00
3                                      3.9119520401927845e+00
4                                      3.8683822220194415e+00
5                                      3.8814287225567980e+00
6                                      9.6516798762883937e-01
7                                      9.6405952168266040e-01
8                                      9.6989411636104039e-01
9                                      9.6869978181508010e-01
10                                     9.6511009579907547e-01
11                                     3.7547937659000334e+00
12                                     3.3495391066731202e+00
13                                     9.3039145234458132e-01
14                                     9.3019206191251369e-01
15                                     9.7099693555947342e-01
16                                     9.8205734662860689e-01
17                                     6.9984214187216054e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 635
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671425624308067e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 635
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671425624308067e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8951178886460781e+01
   &eCorr [&Type "Double"]      -3.8568619522557666e+00
   &eXC [&Type "Double"]      -9.2808040838716551e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 635
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033669100000001e-01
   &NPoints [&Type "Integer"] 1699
   &SurfaceArea [&Type "Double"]       6.3321985279000000e+02
$End
$SCF_Timings
   &GeometryIndex 635
   &TOTAL [&Type "Double"]       1.1914821000000000e+01
   &PREP [&Type "Double"]       3.6132210000000002e+00
   &FOCK [&Type "Double"]       9.0277500000000011e+00
   &DENS [&Type "Double"]       1.2612900000000060e-01
   &ETOT [&Type "Double"]       8.2597999999999949e-02
   &POP [&Type "Double"]       2.7461579999999994e+00
   &TRAFO [&Type "Double"]       1.0055899999999784e-01
   &DIIS [&Type "Double"]       3.5493400000000008e-01
   &SOSCF [&Type "Double"]       1.6915399999999980e-01
   &XC [&Type "Double"]       2.1372989999999987e+00
   &FOCKSTART [&Type "Double"]       4.0191999999999783e-02
   &SOLV [&Type "Double"]       8.8447500000000101e-01
   &SOLV_INIT [&Type "Double"]       1.4507399999999970e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.0314699999997234e-01
   &INT_DENS [&Type "Double"]       1.0443199999999297e-01
   &INT_DENSIO [&Type "Double"]       2.6508257930000000e+03
   &INT_FUNC [&Type "Double"]       8.8779999999974990e-03
   &INT_POT [&Type "Double"]       1.0636300000001331e-01
   &INT_POTIO [&Type "Double"]       3.4729999999889571e-03
   &INT_SUM [&Type "Double"]       2.9720000000006408e-03
   &SPLITRIJ [&Type "Double"]       7.9827600000000043e-01
   &COSX [&Type "Double"]       5.8364250000000011e+00
$End
$VdW_Correction
   &GeometryIndex 635
   &vdW [&Type "Double"]      -3.3619450803822677e-02
$End
$Single_Point_Data
   &GeometryIndex 635
   &FinalEnergy [&Type "Double"]      -1.9671761818816105e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 635
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.0107950208486705e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.9042738863833842e-05
1                                     -4.3792182619916182e-05
2                                      2.2385898258722192e-05
3                                      4.5053311142784257e-05
4                                      8.7728863944926380e-05
5                                     -8.8781597673265984e-05
6                                      4.5167287844215525e-04
7                                     -3.7270540362397536e-04
8                                      3.6609874688561735e-05
9                                     -1.6646513877084434e-04
10                                    -3.3743792524146060e-05
11                                     9.2812127710164823e-05
12                                     4.8424358273393086e-05
13                                     2.4518650276448585e-05
14                                    -1.5838574210379447e-05
15                                    -2.7667485418139052e-05
16                                     3.6054084562179772e-05
17                                    -2.1262359264063906e-05
18                                     4.6548029111633774e-06
19                                     6.4210089350609143e-06
20                                    -6.5100274421665781e-06
21                                    -1.4787388384972884e-06
22                                    -3.0008911234527031e-06
23                                    -1.2814866440861186e-05
24                                    -1.5362324903684082e-06
25                                     2.9310560578517364e-06
26                                     7.4616296099541809e-06
27                                     1.0066892020412838e-05
28                                     2.5994178086932295e-05
29                                    -4.5681959087284850e-05
30                                    -1.1228341799672422e-06
31                                    -4.3498429054490066e-06
32                                    -1.4482457260413007e-05
33                                     9.2393082002970459e-02
34                                    -1.0278622367060032e-01
35                                    -3.0851595323667602e-02
36                                     4.8587388092526974e-05
37                                    -3.8314369485283831e-04
38                                    -1.6868199637681358e-04
39                                     2.1168118007218809e-05
40                                     2.1321410502847380e-05
41                                     1.8597431121632451e-06
42                                    -9.0651857872033119e-05
43                                     9.1083361721946499e-06
44                                     1.1267352140224477e-05
45                                     3.2650036796855907e-04
46                                    -2.5367215207896767e-04
47                                    -1.3791806907524531e-04
48                                    -9.3097026820420370e-02
49                                     1.0363067669555052e-01
50                                     3.1184739327321496e-02
51                                     6.5781931812277619e-05
52                                     3.5877432856158816e-05
53                                     6.4311207683452414e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 636
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.613090648285    4.169733581574    3.885168573539
              C     -3.314343343151    5.137960968622    3.061489434117
              C     -1.084531292145    3.774321224077    3.410085064859
              C     -1.194210857474    1.417811740774    4.588566289549
              C     -3.491270749449    0.443452720224    5.412335894615
              C     -5.704192906074    1.820368688529    5.064352054800
              H     -7.332730133199    5.239937983225    3.597005627786
              H     -7.494579643406    1.060531478286    5.698531790190
              H     -3.249860021313    6.960943624259    2.128886165446
              H      0.525830455341    0.336468267571    4.852952013369
              H     -3.555963478287   -1.391059142553    6.315645390978
              C      1.420287770074    4.850330970795    2.594969669186
              N      2.582533195641    6.457332885573    4.627334216087
              H      2.780065001865    5.394726803936    6.220078926849
              H      1.352443860281    7.859720165007    5.095940785827
              H      1.181585829474    6.058348801371    0.944625350005
              H      2.585517404725    3.554218393345    2.205890891682
              Cu     5.838403516941    7.973673443395    3.831130499438
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 636
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2665422358137057e-01
1                                     -2.0915470947814274e-01
2                                      1.4529914676396771e-01
3                                     -2.0751061377381319e-01
4                                     -1.2672279846528767e-01
5                                     -1.3543661714005317e-01
6                                      1.4238781013744461e-01
7                                      1.4444586358170874e-01
8                                      1.3649468554398625e-01
9                                      1.3681821421485596e-01
10                                     1.4232032969715980e-01
11                                    -1.1782268257212358e-01
12                                    -4.2699349113995755e-01
13                                     2.7478375311826375e-01
14                                     2.7564758419712110e-01
15                                     1.4595162609856738e-01
16                                     1.5422061412303356e-01
17                                     6.5192550867375587e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 636
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3501754101107544e-01
1                                     -1.1169891397229126e-01
2                                     -1.5395582904969096e-01
3                                     -1.1081158941918545e-01
4                                     -1.3509279279665432e-01
5                                     -1.3430664703991546e-01
6                                      1.5053043337328231e-01
7                                      1.5044667626994801e-01
8                                      1.5260011061040679e-01
9                                      1.5304032082365193e-01
10                                     1.5053309066245635e-01
11                                    -1.9665777598488798e-01
12                                    -1.0263032245755532e-02
13                                     1.9764243703847562e-01
14                                     1.9748384882251346e-01
15                                     1.5553105123772837e-01
16                                     1.0764345642197670e-01
17                                     5.7235269625817509e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 636
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4098610959868929e+00
1                                      1.3849980634595755e+00
2                                      9.7350282394603238e-01
3                                      1.3358748623202945e+00
4                                      9.7745122486540914e-01
5                                      1.3440520859713849e+00
6                                      9.0419840643881155e-01
7                                      1.4052256151555256e+00
8                                      9.7764040348832693e-01
9                                      1.3880038903124177e+00
10                                     9.7335468352140797e-01
11                                     9.6775108315483416e-01
12                                     8.4553485016195085e-01
13                                     9.7793825775089771e-01
14                                     9.9803193354151221e-01
15                                     9.1015477704769654e-01
16                                     9.1168020088736046e-01
17                                     6.4967504717763958e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1266542235813670e+00
1                                      6.2091547094781410e+00
2                                      5.8547008532360350e+00
3                                      6.2075106137738167e+00
4                                      6.1267227984652859e+00
5                                      6.1354366171400523e+00
6                                      8.5761218986255583e-01
7                                      8.5555413641829126e-01
8                                      8.6350531445601431e-01
9                                      8.6318178578514426e-01
10                                     8.5767967030284065e-01
11                                     6.1178226825721200e+00
12                                     7.4269934911399611e+00
13                                     7.2521624688173636e-01
14                                     7.2435241580287912e-01
15                                     8.5404837390143273e-01
16                                     8.4577938587696599e-01
17                                     2.8348074491326248e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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15                                     1.0000000000000000e+00
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2665422358136702e-01
1                                     -2.0915470947814097e-01
2                                      1.4529914676396505e-01
3                                     -2.0751061377381674e-01
4                                     -1.2672279846528589e-01
5                                     -1.3543661714005228e-01
6                                      1.4238781013744417e-01
7                                      1.4444586358170874e-01
8                                      1.3649468554398569e-01
9                                      1.3681821421485574e-01
10                                     1.4232032969715935e-01
11                                    -1.1782268257212003e-01
12                                    -4.2699349113996110e-01
13                                     2.7478375311826364e-01
14                                     2.7564758419712088e-01
15                                     1.4595162609856727e-01
16                                     1.5422061412303401e-01
17                                     6.5192550867375232e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698523602161679e+00
1                                      3.9108350603565780e+00
2                                      3.5881538336842089e+00
3                                      3.9121492392608115e+00
4                                      3.8684959967387869e+00
5                                      3.8814085580662301e+00
6                                      9.6516600809686504e-01
7                                      9.6405849537522470e-01
8                                      9.6990566624961483e-01
9                                      9.6869703489486814e-01
10                                     9.6511473472310028e-01
11                                     3.7547176630549330e+00
12                                     3.3497234166786143e+00
13                                     9.3040356726426277e-01
14                                     9.3021384054438849e-01
15                                     9.7097772698574980e-01
16                                     9.8210880431272396e-01
17                                     6.9999425528811088e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698523602165471e+00
1                                      3.9108350603569217e+00
2                                      3.5881538336842871e+00
3                                      3.9121492392611099e+00
4                                      3.8684959967389281e+00
5                                      3.8814085580665099e+00
6                                      9.6516600809692144e-01
7                                      9.6405849537526433e-01
8                                      9.6990566624963204e-01
9                                      9.6869703489495140e-01
10                                     9.6511473472316811e-01
11                                     3.7547176630549641e+00
12                                     3.3497234166786409e+00
13                                     9.3040356726424789e-01
14                                     9.3021384054439260e-01
15                                     9.7097772698574492e-01
16                                     9.8210880431275505e-01
17                                     6.9999425528799009e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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7                                      0.0000000000000000e+00
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9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 636
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671425401901015e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 636
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671425401901015e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8951027269889664e+01
   &eCorr [&Type "Double"]      -3.8568466269022696e+00
   &eXC [&Type "Double"]      -9.2807873896791932e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 636
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032886300000000e-01
   &NPoints [&Type "Integer"] 1700
   &SurfaceArea [&Type "Double"]       6.3318281443800004e+02
$End
$SCF_Timings
   &GeometryIndex 636
   &TOTAL [&Type "Double"]       1.1008892999999999e+01
   &PREP [&Type "Double"]       4.0709540000000004e+00
   &FOCK [&Type "Double"]       9.2396539999999980e+00
   &DENS [&Type "Double"]       1.1300899999999992e-01
   &ETOT [&Type "Double"]       6.8697000000002006e-02
   &POP [&Type "Double"]       2.6914580000000008e+00
   &TRAFO [&Type "Double"]       8.5785999999998808e-02
   &DIIS [&Type "Double"]       6.5993999999999886e-02
   &SOSCF [&Type "Double"]       3.1158700000000028e-01
   &XC [&Type "Double"]       2.2198720000000023e+00
   &FOCKSTART [&Type "Double"]       4.3210000000001081e-02
   &SOLV [&Type "Double"]       7.7932400000000079e-01
   &SOLV_INIT [&Type "Double"]       1.3632000000000000e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.8935000000000421e-02
   &INT_DENS [&Type "Double"]       8.0623000000000111e-02
   &INT_DENSIO [&Type "Double"]       2.9192421349999995e+03
   &INT_FUNC [&Type "Double"]       7.5230000000017228e-03
   &INT_POT [&Type "Double"]       7.7397000000003047e-02
   &INT_POTIO [&Type "Double"]       3.3310000000010831e-03
   &INT_SUM [&Type "Double"]       2.6029999999988007e-03
   &SPLITRIJ [&Type "Double"]       8.2631199999999705e-01
   &COSX [&Type "Double"]       5.9353590000000001e+00
$End
$VdW_Correction
   &GeometryIndex 636
   &vdW [&Type "Double"]      -3.3619220724124252e-02
$End
$Single_Point_Data
   &GeometryIndex 636
   &FinalEnergy [&Type "Double"]      -1.9671761594108257e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 636
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7252083772511684e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7456221760073934e+01
1                                      1.5384541838640668e+01
2                                     -8.6454239655723908e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4257911832957770e+01
1                                     -1.3479263580971017e+01
2                                      9.9835504507665318e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1983099271161635e+00
1                                      1.9052782576696519e+00
2                                      1.3381264851941410e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 637
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.611648031707    4.169127120115    3.884157278729
              C     -3.312586509726    5.136568504933    3.060431126152
              C     -1.083125392662    3.772529621685    3.409710171475
              C     -1.193476440011    1.416418276484    4.588925025464
              C     -3.490851960078    0.442844901242    5.412743775295
              C     -5.703420218308    1.820156342713    5.064074224666
              H     -7.331010452614    5.239633221341    3.595461405357
              H     -7.494052164533    1.060928987465    5.698292390437
              H     -3.247581369600    6.959241188169    2.127258027037
              H      0.526287947787    0.334765484628    4.853847248611
              H     -3.556065834599   -1.391366214949    6.316626728314
              C      1.422031547107    4.847708991398    2.594536904702
              N      2.584414729133    6.455088736747    4.626523920285
              H      2.781523934750    5.392941743005    6.219627324218
              H      1.354592928203    7.857905431207    5.094547666527
              H      1.183791934954    6.055258906573    0.943783211042
              H      2.562347908136    3.578638060274    2.214234489668
              Cu     5.840721405328    7.970433294982    3.830207720340
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 637
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2658640306931801e-01
1                                     -2.0923361012350128e-01
2                                      1.4417586998677390e-01
3                                     -2.0723618773217112e-01
4                                     -1.2662160708434556e-01
5                                     -1.3553749107266189e-01
6                                      1.4237900107879820e-01
7                                      1.4444773303050407e-01
8                                      1.3645326359308063e-01
9                                      1.3688098411009220e-01
10                                     1.4232505763558634e-01
11                                    -1.1589412419198020e-01
12                                    -4.2767260091277848e-01
13                                     2.7470666692927814e-01
14                                     2.7566713145156474e-01
15                                     1.4545863448291396e-01
16                                     1.5446560952049793e-01
17                                     6.5182207236730250e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 637
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3503753715164990e-01
1                                     -1.1164978911442613e-01
2                                     -1.5234903254241772e-01
3                                     -1.1067005356934612e-01
4                                     -1.3510999462695406e-01
5                                     -1.3433937282972508e-01
6                                      1.5052301811377788e-01
7                                      1.5044574302925584e-01
8                                      1.5258760915008340e-01
9                                      1.5308038210504693e-01
10                                     1.5053284631292585e-01
11                                    -1.9259194035684146e-01
12                                    -9.2577789450212222e-03
13                                     1.9767276451470095e-01
14                                     1.9757030352566551e-01
15                                     1.5633453290790034e-01
16                                     9.9633156734440398e-02
17                                     5.7262514274224685e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 637
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4098843360380944e+00
1                                      1.3849295625447975e+00
2                                      9.7354515034172229e-01
3                                      1.3359520741946254e+00
4                                      9.7751897800122367e-01
5                                      1.3443195467754288e+00
6                                      9.0417179129273395e-01
7                                      1.4049442850013383e+00
8                                      9.7774699137519250e-01
9                                      1.3880920797161234e+00
10                                     9.7334708990093932e-01
11                                     9.6774555280408980e-01
12                                     8.4363432993772969e-01
13                                     9.7770279970714169e-01
14                                     1.0018542165467961e+00
15                                     9.1018367114267029e-01
16                                     9.1189406584577670e-01
17                                     6.4997269447612327e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1265864030693180e+00
1                                      6.2092336101234995e+00
2                                      5.8558241300132288e+00
3                                      6.2072361877321676e+00
4                                      6.1266216070843464e+00
5                                      6.1355374910726610e+00
6                                      8.5762099892120180e-01
7                                      8.5555226696949638e-01
8                                      8.6354673640691970e-01
9                                      8.6311901588990714e-01
10                                     8.5767494236441322e-01
11                                     6.1158941241919811e+00
12                                     7.4276726009127785e+00
13                                     7.2529333307072252e-01
14                                     7.2433286854843570e-01
15                                     8.5454136551708570e-01
16                                     8.4553439047950185e-01
17                                     2.8348177927632698e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2658640306931801e-01
1                                     -2.0923361012349950e-01
2                                      1.4417586998677123e-01
3                                     -2.0723618773216756e-01
4                                     -1.2662160708434644e-01
5                                     -1.3553749107266100e-01
6                                      1.4237900107879820e-01
7                                      1.4444773303050362e-01
8                                      1.3645326359308030e-01
9                                      1.3688098411009286e-01
10                                     1.4232505763558678e-01
11                                    -1.1589412419198108e-01
12                                    -4.2767260091277848e-01
13                                     2.7470666692927748e-01
14                                     2.7566713145156430e-01
15                                     1.4545863448291430e-01
16                                     1.5446560952049815e-01
17                                     6.5182207236730250e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697388672961663e+00
1                                      3.9105176699814734e+00
2                                      3.5881838415970204e+00
3                                      3.9110247475132311e+00
4                                      3.8681868699487048e+00
5                                      3.8814689436571417e+00
6                                      9.6516643558596404e-01
7                                      9.6406068485734819e-01
8                                      9.6991476106356023e-01
9                                      9.6854959231257309e-01
10                                     9.6510953600781746e-01
11                                     3.7550550315687641e+00
12                                     3.3487324379009422e+00
13                                     9.3046871271670639e-01
14                                     9.3024072578958239e-01
15                                     9.7102048852225320e-01
16                                     9.8460136234079221e-01
17                                     7.0013652516295366e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697388672963609e+00
1                                      3.9105176699817141e+00
2                                      3.5881838415972389e+00
3                                      3.9110247475134932e+00
4                                      3.8681868699487323e+00
5                                      3.8814689436569916e+00
6                                      9.6516643558600701e-01
7                                      9.6406068485728202e-01
8                                      9.6991476106358709e-01
9                                      9.6854959231262916e-01
10                                     9.6510953600780747e-01
11                                     3.7550550315686619e+00
12                                     3.3487324379009440e+00
13                                     9.3046871271671283e-01
14                                     9.3024072578957873e-01
15                                     9.7102048852223766e-01
16                                     9.8460136234075180e-01
17                                     7.0013652516291103e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 637
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671365936467187e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 637
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671365936467187e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8958014179935162e+01
   &eCorr [&Type "Double"]      -3.8571862898080189e+00
   &eXC [&Type "Double"]      -9.2815200469743175e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 637
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
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              H      2.569284477407    3.570226201773    2.228432522951
              Cu     5.843262170822    7.965232842486    3.834265373178
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 640
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
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6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2636943793105537e-01
1                                     -2.0993271490449672e-01
2                                      1.4464542763264188e-01
3                                     -2.0703831409494899e-01
4                                     -1.2664754507907627e-01
5                                     -1.3562819538404547e-01
6                                      1.4240537002396747e-01
7                                      1.4443006770563604e-01
8                                      1.3649830150092723e-01
9                                      1.3683353729350511e-01
10                                     1.4231794759578986e-01
11                                    -1.1550867501011730e-01
12                                    -4.2781514229090956e-01
13                                     2.7466599935474934e-01
14                                     2.7569116525798576e-01
15                                     1.4554583168398816e-01
16                                     1.5427235265220252e-01
17                                     6.5163402399296189e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 640
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3499976590907448e-01
1                                     -1.1176730111953947e-01
2                                     -1.5240880610554441e-01
3                                     -1.1065714894756962e-01
4                                     -1.3509521521244583e-01
5                                     -1.3434110168134783e-01
6                                      1.5052938067388832e-01
7                                      1.5044049255100045e-01
8                                      1.5260003508187336e-01
9                                      1.5308120747162124e-01
10                                     1.5051843704707213e-01
11                                    -1.9174229173141377e-01
12                                    -9.5211872474036952e-03
13                                     1.9763351790387029e-01
14                                     1.9742108076462817e-01
15                                     1.5635971232091783e-01
16                                     9.9489991940295397e-02
17                                     5.7245896219881232e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 640
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4103311545258865e+00
1                                      1.3846269000027824e+00
2                                      9.7348821550363551e-01
3                                      1.3354242717350877e+00
4                                      9.7751710264637448e-01
5                                      1.3449813711021843e+00
6                                      9.0373568497285650e-01
7                                      1.4047147569862302e+00
8                                      9.7769862141472008e-01
9                                      1.3884385403409822e+00
10                                     9.7332373774256353e-01
11                                     9.6775155187152695e-01
12                                     8.4354670573102120e-01
13                                     9.7768453927670662e-01
14                                     1.0017888879162051e+00
15                                     9.1018811133038457e-01
16                                     9.1192580442336757e-01
17                                     6.5030388563953667e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1263694379310571e+00
1                                      6.2099327149044994e+00
2                                      5.8553545723673581e+00
3                                      6.2070383140949472e+00
4                                      6.1266475450790772e+00
5                                      6.1356281953840401e+00
6                                      8.5759462997603264e-01
7                                      8.5556993229436451e-01
8                                      8.6350169849907199e-01
9                                      8.6316646270649466e-01
10                                     8.5768205240420969e-01
11                                     6.1155086750101191e+00
12                                     7.4278151422909078e+00
13                                     7.2533400064525111e-01
14                                     7.2430883474201457e-01
15                                     8.5445416831601162e-01
16                                     8.4572764734779793e-01
17                                     2.8348365976007059e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2636943793105715e-01
1                                     -2.0993271490449938e-01
2                                      1.4464542763264188e-01
3                                     -2.0703831409494722e-01
4                                     -1.2664754507907716e-01
5                                     -1.3562819538404014e-01
6                                      1.4240537002396736e-01
7                                      1.4443006770563549e-01
8                                      1.3649830150092801e-01
9                                      1.3683353729350534e-01
10                                     1.4231794759579031e-01
11                                    -1.1550867501011908e-01
12                                    -4.2781514229090778e-01
13                                     2.7466599935474889e-01
14                                     2.7569116525798543e-01
15                                     1.4554583168398838e-01
16                                     1.5427235265220207e-01
17                                     6.5163402399294057e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698260060631089e+00
1                                      3.9105241755351194e+00
2                                      3.5876019716620640e+00
3                                      3.9117460705357114e+00
4                                      3.8683206404856723e+00
5                                      3.8815183085139218e+00
6                                      9.6515630641520200e-01
7                                      9.6406938913740303e-01
8                                      9.6995300379584792e-01
9                                      9.6854633797182976e-01
10                                     9.6511023333475709e-01
11                                     3.7547019491999194e+00
12                                     3.3490685305898786e+00
13                                     9.3050794432801742e-01
14                                     9.3027705310421016e-01
15                                     9.7092752378329583e-01
16                                     9.8478581053891356e-01
17                                     7.0050939258963751e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698260060630449e+00
1                                      3.9105241755351940e+00
2                                      3.5876019716621723e+00
3                                      3.9117460705359974e+00
4                                      3.8683206404857353e+00
5                                      3.8815183085138063e+00
6                                      9.6515630641518901e-01
7                                      9.6406938913741680e-01
8                                      9.6995300379586524e-01
9                                      9.6854633797191392e-01
10                                     9.6511023333477519e-01
11                                     3.7547019491999825e+00
12                                     3.3490685305899586e+00
13                                     9.3050794432801665e-01
14                                     9.3027705310420994e-01
15                                     9.7092752378330860e-01
16                                     9.8478581053891134e-01
17                                     7.0050939258965883e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 640
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671365430662836e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 640
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671365430662836e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8957761027094904e+01
   &eCorr [&Type "Double"]      -3.8571627815302829e+00
   &eXC [&Type "Double"]      -9.2814923808625181e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 640
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032525900000000e-01
   &NPoints [&Type "Integer"] 1698
   &SurfaceArea [&Type "Double"]       6.3275397922900004e+02
$End
$SCF_Timings
   &GeometryIndex 640
   &TOTAL [&Type "Double"]       9.7559540000000009e+00
   &PREP [&Type "Double"]       5.1057980000000001e+00
   &FOCK [&Type "Double"]       8.0699310000000004e+00
   &DENS [&Type "Double"]       7.1127999999998082e-02
   &ETOT [&Type "Double"]       4.1592000000000517e-02
   &POP [&Type "Double"]       3.6757039999999996e+00
   &TRAFO [&Type "Double"]       6.1796000000001072e-02
   &DIIS [&Type "Double"]       7.8047999999999895e-02
   &SOSCF [&Type "Double"]       2.2474700000000158e-01
   &XC [&Type "Double"]       1.2944489999999975e+00
   &FOCKSTART [&Type "Double"]       2.9268000000000072e-02
   &SOLV [&Type "Double"]       1.4678880000000003e+00
   &SOLV_INIT [&Type "Double"]       1.3252800000000065e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.8378999999999763e-02
   &INT_DENS [&Type "Double"]       8.4742999999996016e-02
   &INT_DENSIO [&Type "Double"]       2.1936689029999998e+03
   &INT_FUNC [&Type "Double"]       7.8289999999912041e-03
   &INT_POT [&Type "Double"]       8.2531999999999606e-02
   &INT_POTIO [&Type "Double"]       3.1510000000043448e-03
   &INT_SUM [&Type "Double"]       1.9430000000042469e-03
   &SPLITRIJ [&Type "Double"]       5.0803300000000018e-01
   &COSX [&Type "Double"]       5.2510890000000030e+00
$End
$VdW_Correction
   &GeometryIndex 640
   &vdW [&Type "Double"]      -3.3629900698032608e-02
$End
$Single_Point_Data
   &GeometryIndex 640
   &FinalEnergy [&Type "Double"]      -1.9671701729669817e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 640
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7241547307541425e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7482878192586213e+01
1                                      1.5342566106036834e+01
2                                     -8.5593519271252883e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4286059066515939e+01
1                                     -1.3436753522344578e+01
2                                      9.8842794583509175e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1968191260702739e+00
1                                      1.9058125836922564e+00
2                                      1.3249275312256292e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 641
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.607505947135    4.171184080898    3.889972244815
              C     -3.308010331181    5.137012712002    3.065931773123
              C     -1.080571025263    3.768792595105    3.409816995971
              C     -1.193051747321    1.410012332428    4.583561621082
              C     -3.491193457931    0.437677869080    5.407322983614
              C     -5.701792681872    1.819316735312    5.064254188383
              H     -7.325577844335    5.244947137858    3.605744206000
              H     -7.493023952116    1.061483944594    5.698461598828
              H     -3.241295283659    6.961629233465    2.136557446649
              H      0.525177561239    0.325197600233    4.845414574730
              H     -3.558319426346   -1.398505434041    6.307060499463
              C      1.428080659747    4.838229013742    2.594984602243
              N      2.580845789307    6.461860944668    4.621860490204
              H      2.765185322390    5.412580582185    6.225058366929
              H      1.351637104670    7.871409273713    5.069736043810
              H      1.189654661420    6.039305802633    0.939366217991
              H      2.546073384577    3.594697366133    2.236497918404
              Cu     5.845581175370    7.961990808005    3.833386866083
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 641
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2633212291378282e-01
1                                     -2.1001233891524507e-01
2                                      1.4358997815523900e-01
3                                     -2.0673554150846485e-01
4                                     -1.2655842128405936e-01
5                                     -1.3571733919946727e-01
6                                      1.4240144716538816e-01
7                                      1.4443373358172662e-01
8                                      1.3646678860363060e-01
9                                      1.3690596000227517e-01
10                                     1.4232610920589339e-01
11                                    -1.1336445910062931e-01
12                                    -4.2851136350732411e-01
13                                     2.7459906101892284e-01
14                                     2.7571521433903601e-01
15                                     1.4507195894645353e-01
16                                     1.5416953492678509e-01
17                                     6.5155180048337868e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 641
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3500796474259147e-01
1                                     -1.1170937263408653e-01
2                                     -1.5073569828346489e-01
3                                     -1.1051387092574494e-01
4                                     -1.3511624923764920e-01
5                                     -1.3436707902569456e-01
6                                      1.5052247963492005e-01
7                                      1.5044011544860902e-01
8                                      1.5258910927252445e-01
9                                      1.5312350800269281e-01
10                                     1.5051984427150200e-01
11                                    -1.8733536238245296e-01
12                                    -8.4580118394548265e-03
13                                     1.9766869770507012e-01
14                                     1.9751309936584771e-01
15                                     1.5721847961250368e-01
16                                     9.0903488504391672e-02
17                                     5.7274478725281242e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 641
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4103233427359561e+00
1                                      1.3846124753289115e+00
2                                      9.7353299456550602e-01
3                                      1.3356465300609190e+00
4                                      9.7756818968545944e-01
5                                      1.3452307156557095e+00
6                                      9.0353872487188602e-01
7                                      1.4044505941135588e+00
8                                      9.7780534865018853e-01
9                                      1.3885332414753342e+00
10                                     9.7331353209336002e-01
11                                     9.6774422842077912e-01
12                                     8.4149355228584410e-01
13                                     9.7742028119434377e-01
14                                     1.0061049736607104e+00
15                                     9.1021141719475973e-01
16                                     9.1213409285135649e-01
17                                     6.5059366422965326e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1263321229137757e+00
1                                      6.2100123389152468e+00
2                                      5.8564100218447575e+00
3                                      6.2067355415084640e+00
4                                      6.1265584212840594e+00
5                                      6.1357173391994699e+00
6                                      8.5759855283461239e-01
7                                      8.5556626641827394e-01
8                                      8.6353321139636874e-01
9                                      8.6309403999772483e-01
10                                     8.5767389079410594e-01
11                                     6.1133644591006293e+00
12                                     7.4285113635073250e+00
13                                     7.2540093898107760e-01
14                                     7.2428478566096421e-01
15                                     8.5492804105354669e-01
16                                     8.4583046507321447e-01
17                                     2.8348448199516628e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
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3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2633212291377571e-01
1                                     -2.1001233891524684e-01
2                                      1.4358997815524255e-01
3                                     -2.0673554150846396e-01
4                                     -1.2655842128405936e-01
5                                     -1.3571733919946993e-01
6                                      1.4240144716538761e-01
7                                      1.4443373358172606e-01
8                                      1.3646678860363126e-01
9                                      1.3690596000227517e-01
10                                     1.4232610920589406e-01
11                                    -1.1336445910062931e-01
12                                    -4.2851136350732499e-01
13                                     2.7459906101892240e-01
14                                     2.7571521433903579e-01
15                                     1.4507195894645331e-01
16                                     1.5416953492678553e-01
17                                     6.5155180048337158e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697696756774640e+00
1                                      3.9102782286459909e+00
2                                      3.5875113504908658e+00
3                                      3.9105476368659389e+00
4                                      3.8680381965263866e+00
5                                      3.8816310778427585e+00
6                                      9.6515546951247799e-01
7                                      9.6406998816716849e-01
8                                      9.6996059468663809e-01
9                                      9.6840414591999791e-01
10                                     9.6510575192668557e-01
11                                     3.7552026113570323e+00
12                                     3.3479847567041165e+00
13                                     9.3056254479916589e-01
14                                     9.3030521637603247e-01
15                                     9.7093818167294033e-01
16                                     9.8769018609185832e-01
17                                     7.0064166812642270e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697696756776345e+00
1                                      3.9102782286461046e+00
2                                      3.5875113504910079e+00
3                                      3.9105476368658474e+00
4                                      3.8680381965262081e+00
5                                      3.8816310778429344e+00
6                                      9.6515546951246911e-01
7                                      9.6406998816719469e-01
8                                      9.6996059468663220e-01
9                                      9.6840414592002455e-01
10                                     9.6510575192664938e-01
11                                     3.7552026113571468e+00
12                                     3.3479847567041539e+00
13                                     9.3056254479916767e-01
14                                     9.3030521637602859e-01
15                                     9.7093818167298418e-01
16                                     9.8769018609188963e-01
17                                     7.0064166812633744e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 641
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671294187366987e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 641
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671294187366987e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8964883570384572e+01
   &eCorr [&Type "Double"]      -3.8575051350570417e+00
   &eXC [&Type "Double"]      -9.2822388705441611e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 641
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033621099999999e-01
   &NPoints [&Type "Integer"] 1698
   &SurfaceArea [&Type "Double"]       6.3252157396699999e+02
$End
$SCF_Timings
   &GeometryIndex 641
   &TOTAL [&Type "Double"]       1.0785354000000000e+01
   &PREP [&Type "Double"]       3.8044330000000000e+00
   &FOCK [&Type "Double"]       8.1814169999999997e+00
   &DENS [&Type "Double"]       1.3141400000000303e-01
   &ETOT [&Type "Double"]       1.2888300000000097e-01
   &POP [&Type "Double"]       2.8191480000000020e+00
   &TRAFO [&Type "Double"]       6.5720400000000190e-01
   &DIIS [&Type "Double"]       3.5186699999999949e-01
   &SOSCF [&Type "Double"]       1.5483099999999972e-01
   &XC [&Type "Double"]       1.7943909999999983e+00
   &FOCKSTART [&Type "Double"]       4.5640000000000569e-02
   &SOLV [&Type "Double"]       7.9182499999999845e-01
   &SOLV_INIT [&Type "Double"]       1.2016700000000036e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.2372999999996921e-02
   &INT_DENS [&Type "Double"]       8.5035000000002192e-02
   &INT_DENSIO [&Type "Double"]       2.5796549289999994e+03
   &INT_FUNC [&Type "Double"]       7.5440000000073226e-03
   &INT_POT [&Type "Double"]       8.9470999999979206e-02
   &INT_POTIO [&Type "Double"]       3.4600000000022391e-03
   &INT_SUM [&Type "Double"]       2.4550000000012062e-03
   &SPLITRIJ [&Type "Double"]       7.8139899999999995e-01
   &COSX [&Type "Double"]       5.4113889999999998e+00
$End
$VdW_Correction
   &GeometryIndex 641
   &vdW [&Type "Double"]      -3.3639544269475644e-02
$End
$Single_Point_Data
   &GeometryIndex 641
   &FinalEnergy [&Type "Double"]      -1.9671630582809680e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 641
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.9343136436537759e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -6.2594963498741746e-06
1                                     -1.6584221806741935e-05
2                                      8.9076248444171552e-06
3                                      3.3021034425182805e-05
4                                      2.1470768730171393e-05
5                                     -3.8837937320652173e-05
6                                      1.4212979837689206e-04
7                                     -1.1048517039576991e-04
8                                     -1.7914859891785440e-06
9                                     -6.2155063604145758e-05
10                                    -2.0685599922618957e-05
11                                     4.2438390012328588e-05
12                                     1.6993881349730100e-05
13                                     4.7168233439884061e-06
14                                     1.2778641799148513e-07
15                                    -1.1258850091087902e-05
16                                     9.7716730767971632e-06
17                                    -1.2462202110995058e-05
18                                     2.6280025107337703e-06
19                                     3.1476026181482012e-06
20                                    -5.9688279733245602e-06
21                                    -1.1949610095107819e-06
22                                    -6.6531219186841112e-06
23                                    -1.2106244409239533e-05
24                                     4.3087533839579885e-06
25                                     6.0867865513262770e-06
26                                     2.2095993091079610e-06
27                                    -6.1174077235655311e-06
28                                     1.3209327370734445e-05
29                                    -2.0228851493403710e-05
30                                    -3.0714003947481574e-06
31                                    -4.9223586513148418e-06
32                                    -1.2522954186624949e-05
33                                     1.3551908374348723e-01
34                                    -1.5074220168878233e-01
35                                    -4.3345811350555277e-02
36                                    -8.2424124712835757e-07
37                                    -1.6106109983788871e-04
38                                    -4.9857115644641779e-05
39                                     2.0590298023695421e-05
40                                     6.9370775172674715e-06
41                                    -1.7119387922259754e-06
42                                    -5.1519469399117915e-05
43                                     1.1501687670860601e-05
44                                     1.2528232227116754e-05
45                                     1.1499903472494425e-04
46                                    -8.8719733165846788e-05
47                                    -3.0241457472353047e-05
48                                    -1.3576336623918669e-01
49                                     1.5104421001269316e-01
50                                     4.3454878480161371e-02
51                                     5.2012690598601894e-05
52                                     3.0261312640687712e-05
53                                     1.0450212601742522e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 642
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.607294786422    4.171472122816    3.890909709282
              C     -3.307770093530    5.137366194020    3.067087808985
              C     -1.080455540541    3.768724546840    3.410225165249
              C     -1.193085174976    1.409443337521    4.582889954117
              C     -3.491300889178    0.437000249425    5.406369968901
              C     -5.701740238395    1.819092315518    5.064178824832
              H     -7.325279580457    5.245540579184    3.607308721327
              H     -7.492995762572    1.061249684560    5.698299214522
              H     -3.240945143661    6.962295562883    2.138355092772
              H      0.525050615273    0.324297739103    4.844292132953
              H     -3.558557276460   -1.399529118505    6.305389207354
              C      1.428690297361    4.837253949370    2.595190449129
              N      2.580214937056    6.463267422561    4.621238775930
              H      2.762554390344    5.415893771397    6.225940271017
              H      1.351382440255    7.873924540673    5.066215680002
              H      1.190138910684    6.037412220919    0.938790552645
              H      2.546920180946    3.593431906443    2.238455187552
              Cu     5.846366675836    7.960685573284    3.833851921751
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 642
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2630314526800834e-01
1                                     -2.1007220438996121e-01
2                                      1.4357105913216106e-01
3                                     -2.0666313551862547e-01
4                                     -1.2658303453113096e-01
5                                     -1.3569082814619016e-01
6                                      1.4239651070769188e-01
7                                      1.4442157209678619e-01
8                                      1.3646750984726363e-01
9                                      1.3689948118400985e-01
10                                     1.4231820821319030e-01
11                                    -1.1329023723905252e-01
12                                    -4.2851011931945315e-01
13                                     2.7459342176273749e-01
14                                     2.7571433784603983e-01
15                                     1.4507404464147911e-01
16                                     1.5415674949160396e-01
17                                     6.5149980948937269e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 642
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3499218432166682e-01
1                                     -1.1171451999323079e-01
2                                     -1.5077069201860294e-01
3                                     -1.1052946325692226e-01
4                                     -1.3510868374147922e-01
5                                     -1.3435165275552574e-01
6                                      1.5052215439188277e-01
7                                      1.5043670657838182e-01
8                                      1.5258418410592312e-01
9                                      1.5313021027884088e-01
10                                     1.5051597693164853e-01
11                                    -1.8717992350641843e-01
12                                    -8.4933053385674029e-03
13                                     1.9766852919882372e-01
14                                     1.9747361724946111e-01
15                                     1.5722551064556001e-01
16                                     9.0878574732064954e-02
17                                     5.7270496081977740e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 642
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
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0                                      1.4103827075830504e+00
1                                      1.3845351963255268e+00
2                                      9.7354470353334810e-01
3                                      1.3355061378781521e+00
4                                      9.7757761389026554e-01
5                                      1.3453466810059500e+00
6                                      9.0346207241145993e-01
7                                      1.4044251177290217e+00
8                                      9.7779145933530687e-01
9                                      1.3885780687513027e+00
10                                     9.7331436603560018e-01
11                                     9.6775806602433900e-01
12                                     8.4150718473968256e-01
13                                     9.7741524846956751e-01
14                                     1.0060958806887106e+00
15                                     9.1021301427455670e-01
16                                     9.1214506467600576e-01
17                                     6.5066289434006475e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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1                                      6.2100722043899621e+00
2                                      5.8564289408678460e+00
3                                      6.2066631355186281e+00
4                                      6.1265830345311301e+00
5                                      6.1356908281461928e+00
6                                      8.5760348929230779e-01
7                                      8.5557842790321370e-01
8                                      8.6353249015273592e-01
9                                      8.6310051881599070e-01
10                                     8.5768179178680981e-01
11                                     6.1132902372390525e+00
12                                     7.4285101193194505e+00
13                                     7.2540657823726273e-01
14                                     7.2428566215396017e-01
15                                     8.5492595535852045e-01
16                                     8.4584325050839615e-01
17                                     2.8348500190510585e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2630314526800923e-01
1                                     -2.1007220438996210e-01
2                                      1.4357105913215396e-01
3                                     -2.0666313551862814e-01
4                                     -1.2658303453113007e-01
5                                     -1.3569082814619282e-01
6                                      1.4239651070769221e-01
7                                      1.4442157209678630e-01
8                                      1.3646750984726408e-01
9                                      1.3689948118400930e-01
10                                     1.4231820821319019e-01
11                                    -1.1329023723905252e-01
12                                    -4.2851011931945049e-01
13                                     2.7459342176273727e-01
14                                     2.7571433784603983e-01
15                                     1.4507404464147955e-01
16                                     1.5415674949160385e-01
17                                     6.5149980948941533e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697685991813398e+00
1                                      3.9101985250678553e+00
2                                      3.5873894883417901e+00
3                                      3.9106627920511494e+00
4                                      3.8680810024486671e+00
5                                      3.8815957777460053e+00
6                                      9.6515630487967874e-01
7                                      9.6407170795629460e-01
8                                      9.6996287378467405e-01
9                                      9.6840142020346565e-01
10                                     9.6510699112580511e-01
11                                     3.7551507406710085e+00
12                                     3.3480853808259123e+00
13                                     9.3056962651384834e-01
14                                     9.3031423917999945e-01
15                                     9.7092763513789182e-01
16                                     9.8770941339715157e-01
17                                     7.0071562910607099e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697685991814570e+00
1                                      3.9101985250677824e+00
2                                      3.5873894883417785e+00
3                                      3.9106627920509904e+00
4                                      3.8680810024486281e+00
5                                      3.8815957777461723e+00
6                                      9.6515630487970216e-01
7                                      9.6407170795631780e-01
8                                      9.6996287378465385e-01
9                                      9.6840142020349773e-01
10                                     9.6510699112580267e-01
11                                     3.7551507406710387e+00
12                                     3.3480853808259194e+00
13                                     9.3056962651385500e-01
14                                     9.3031423917999267e-01
15                                     9.7092763513789970e-01
16                                     9.8770941339717166e-01
17                                     7.0071562910602125e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 642
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671293691546050e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 642
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671293691546050e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8964929785780711e+01
   &eCorr [&Type "Double"]      -3.8575018818928068e+00
   &eXC [&Type "Double"]      -9.2822431667673513e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 642
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033188000000000e-01
   &NPoints [&Type "Integer"] 1699
   &SurfaceArea [&Type "Double"]       6.3249610154300001e+02
$End
$SCF_Timings
   &GeometryIndex 642
   &TOTAL [&Type "Double"]       1.0900421000000000e+01
   &PREP [&Type "Double"]       3.9400290000000000e+00
   &FOCK [&Type "Double"]       9.0315700000000021e+00
   &DENS [&Type "Double"]       9.6954999999999458e-02
   &ETOT [&Type "Double"]       7.2334000000000565e-02
   &POP [&Type "Double"]       3.4242390000000000e+00
   &TRAFO [&Type "Double"]       5.4444999999999411e-02
   &DIIS [&Type "Double"]       7.1800999999999782e-02
   &SOSCF [&Type "Double"]       3.8295700000000021e-01
   &XC [&Type "Double"]       2.0312229999999998e+00
   &FOCKSTART [&Type "Double"]       3.0233999999999206e-02
   &SOLV [&Type "Double"]       8.3686299999999836e-01
   &SOLV_INIT [&Type "Double"]       1.2448099999999984e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       9.1465999999983616e-02
   &INT_DENS [&Type "Double"]       9.2523000000009681e-02
   &INT_DENSIO [&Type "Double"]       2.8815573959999997e+03
   &INT_FUNC [&Type "Double"]       8.2759999999986178e-03
   &INT_POT [&Type "Double"]       8.6872000000011163e-02
   &INT_POTIO [&Type "Double"]       6.3369999999833837e-03
   &INT_SUM [&Type "Double"]       2.6940000000017505e-03
   &SPLITRIJ [&Type "Double"]       6.8510799999999872e-01
   &COSX [&Type "Double"]       6.0720489999999971e+00
$End
$VdW_Correction
   &GeometryIndex 642
   &vdW [&Type "Double"]      -3.3639321769760616e-02
$End
$Single_Point_Data
   &GeometryIndex 642
   &FinalEnergy [&Type "Double"]      -1.9671630084763747e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 642
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7244996969897763e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7502160088229331e+01
1                                      1.5317472594540703e+01
2                                     -8.6007081607702163e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4304570538605258e+01
1                                     -1.3412217913136612e+01
2                                      9.9169020674438491e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1975895496240732e+00
1                                      1.9052546814040916e+00
2                                      1.3161939066736328e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 643
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.605848813083    4.170863168046    3.889901501695
              C     -3.306007209969    5.135970976430    3.066042331551
              C     -1.079045490615    3.766928931056    3.409872908300
              C     -1.192351190056    1.408044629308    4.583271301201
              C     -3.490885271211    0.436387396680    5.406790811521
              C     -5.700968823440    1.818876303977    5.063904159733
              H     -7.323555042559    5.245234470023    3.605759991076
              H     -7.492471565740    1.061643737597    5.698055304019
              H     -3.238656787457    6.960591114098    2.136739795413
              H      0.525506095723    0.322589124473    4.845217526433
              H     -3.558666313255   -1.399842046281    6.306383491129
              C      1.430439686870    4.834626947451    2.594792908181
              N      2.582099392775    6.461018542133    4.620461005794
              H      2.764012153582    5.414111136388    6.225515299231
              H      1.353537325014    7.872097327453    5.064847955981
              H      1.192355943857    6.034315456240    0.937985292095
              H      2.523714613947    3.617924323356    2.246465563242
              Cu     5.848685257176    7.957441059584    3.832981491723
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 643
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2625911517776167e-01
1                                     -2.1026222958476737e-01
2                                      1.4252748964538764e-01
3                                     -2.0627671019962612e-01
4                                     -1.2646794845275178e-01
5                                     -1.3577224189617709e-01
6                                      1.4239915712376794e-01
7                                      1.4442957267631784e-01
8                                      1.3644405991406749e-01
9                                      1.3695668135970673e-01
10                                     1.4232311348216120e-01
11                                    -1.1067815082430599e-01
12                                    -4.2923697523374749e-01
13                                     2.7453380408902694e-01
14                                     2.7574595301224014e-01
15                                     1.4459388344585744e-01
16                                     1.5358038602565260e-01
17                                     6.5141927059523397e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 643
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3501039517534341e-01
1                                     -1.1165043887086856e-01
2                                     -1.4903316149563217e-01
3                                     -1.1036728308812727e-01
4                                     -1.3512052554259046e-01
5                                     -1.3438151798424602e-01
6                                      1.5051767276798311e-01
7                                      1.5043764818188532e-01
8                                      1.5257505336919674e-01
9                                      1.5317146280480476e-01
10                                     1.5051738337281395e-01
11                                    -1.8238370028033124e-01
12                                    -7.3770221713891360e-03
13                                     1.9770753179635958e-01
14                                     1.9757355901650164e-01
15                                     1.5813955511217781e-01
16                                     8.1693500683643228e-02
17                                     5.7299067750348698e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 643
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4104169158253244e+00
1                                      1.3845173144193859e+00
2                                      9.7356889157529936e-01
3                                      1.3358197411739066e+00
4                                      9.7761729971328104e-01
5                                      1.3455766243905098e+00
6                                      9.0320185874629522e-01
7                                      1.4041279350486946e+00
8                                      9.7791534667185986e-01
9                                      1.3886667235626713e+00
10                                     9.7330631157405456e-01
11                                     9.6774621720940257e-01
12                                     8.3925710689837107e-01
13                                     9.7712104005291156e-01
14                                     1.0109859048418839e+00
15                                     9.1023233576287466e-01
16                                     9.1234692643581905e-01
17                                     6.5093852288494403e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1262591151777634e+00
1                                      6.2102622295847620e+00
2                                      5.8574725103546150e+00
3                                      6.2062767101996226e+00
4                                      6.1264679484527509e+00
5                                      6.1357722418961744e+00
6                                      8.5760084287623217e-01
7                                      8.5557042732368194e-01
8                                      8.6355594008593228e-01
9                                      8.6304331864029271e-01
10                                     8.5767688651783958e-01
11                                     6.1106781508243095e+00
12                                     7.4292369752337457e+00
13                                     7.2546619591097339e-01
14                                     7.2425404698776008e-01
15                                     8.5540611655414289e-01
16                                     8.4641961397434706e-01
17                                     2.8348580729404762e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2625911517776345e-01
1                                     -2.1026222958476204e-01
2                                      1.4252748964538497e-01
3                                     -2.0627671019962257e-01
4                                     -1.2646794845275089e-01
5                                     -1.3577224189617443e-01
6                                      1.4239915712376783e-01
7                                      1.4442957267631806e-01
8                                      1.3644405991406772e-01
9                                      1.3695668135970729e-01
10                                     1.4232311348216042e-01
11                                    -1.1067815082430954e-01
12                                    -4.2923697523374571e-01
13                                     2.7453380408902661e-01
14                                     2.7574595301223992e-01
15                                     1.4459388344585711e-01
16                                     1.5358038602565294e-01
17                                     6.5141927059523752e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697263034719462e+00
1                                      3.9101353775664576e+00
2                                      3.5871806896057574e+00
3                                      3.9093731434199732e+00
4                                      3.8677359555738251e+00
5                                      3.8816942644900791e+00
6                                      9.6515507352657437e-01
7                                      9.6407117396673114e-01
8                                      9.6996957846009013e-01
9                                      9.6827718850096334e-01
10                                     9.6510354949419530e-01
11                                     3.7558605526055722e+00
12                                     3.3468685772245603e+00
13                                     9.3061701718630507e-01
14                                     9.3034349620223455e-01
15                                     9.7091524905229987e-01
16                                     9.9112846199147953e-01
17                                     7.0082636730690950e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697263034717357e+00
1                                      3.9101353775663359e+00
2                                      3.5871806896056091e+00
3                                      3.9093731434200976e+00
4                                      3.8677359555737434e+00
5                                      3.8816942644899344e+00
6                                      9.6515507352655250e-01
7                                      9.6407117396673547e-01
8                                      9.6996957846011234e-01
9                                      9.6827718850098388e-01
10                                     9.6510354949417942e-01
11                                     3.7558605526055455e+00
12                                     3.3468685772246012e+00
13                                     9.3061701718631484e-01
14                                     9.3034349620224832e-01
15                                     9.7091524905229432e-01
16                                     9.9112846199150395e-01
17                                     7.0082636730686687e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 643
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671208310767311e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 643
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671208310767311e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8972370238795193e+01
   &eCorr [&Type "Double"]      -3.8578507564266071e+00
   &eXC [&Type "Double"]      -9.2830220995221794e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 643
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034140800000001e-01
   &NPoints [&Type "Integer"] 1695
   &SurfaceArea [&Type "Double"]       6.3226503418100003e+02
$End
$SCF_Timings
   &GeometryIndex 643
   &TOTAL [&Type "Double"]       1.2093902999999999e+01
   &PREP [&Type "Double"]       3.7589329999999999e+00
   &FOCK [&Type "Double"]       9.5268859999999975e+00
   &DENS [&Type "Double"]       1.4983800000000080e-01
   &ETOT [&Type "Double"]       7.3546000000002110e-02
   &POP [&Type "Double"]       2.7598549999999982e+00
   &TRAFO [&Type "Double"]       1.0325900000000132e-01
   &DIIS [&Type "Double"]       4.3410299999999946e-01
   &SOSCF [&Type "Double"]       1.7775600000000047e-01
   &XC [&Type "Double"]       2.1695409999999988e+00
   &FOCKSTART [&Type "Double"]       4.4003999999999266e-02
   &SOLV [&Type "Double"]       9.6721600000000141e-01
   &SOLV_INIT [&Type "Double"]       1.6751899999999997e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       8.9266999999995988e-02
   &INT_DENS [&Type "Double"]       9.1143000000005969e-02
   &INT_DENSIO [&Type "Double"]       2.7377348099999999e+03
   &INT_FUNC [&Type "Double"]       8.0819999999945935e-03
   &INT_POT [&Type "Double"]       9.8440000000011629e-02
   &INT_POTIO [&Type "Double"]       3.5440000000024341e-03
   &INT_SUM [&Type "Double"]       1.0509699999999889e-01
   &SPLITRIJ [&Type "Double"]       6.7486899999999972e-01
   &COSX [&Type "Double"]       5.7296949999999995e+00
$End
$VdW_Correction
   &GeometryIndex 643
   &vdW [&Type "Double"]      -3.3648797524375607e-02
$End
$Single_Point_Data
   &GeometryIndex 643
   &FinalEnergy [&Type "Double"]      -1.9671544798742555e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 643
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.4754868184073523e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
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5                                     -5.5496383498226785e-05
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8                                      2.5141733467655815e-05
9                                     -1.2162736368144132e-04
10                                    -2.5153572461492362e-05
11                                     6.5576891038018811e-05
12                                     3.1609692014114240e-05
13                                     1.0316372275646522e-05
14                                    -4.7256536444928812e-06
15                                    -1.9445224710218899e-05
16                                     2.2553961525357313e-05
17                                    -1.4913573475002347e-05
18                                     3.3032944390297631e-06
19                                     2.9525058123131985e-06
20                                    -7.6678655736476484e-06
21                                    -1.0807889526226705e-06
22                                    -4.5318470436800032e-06
23                                    -1.3047922193515086e-05
24                                     3.7845301491707143e-07
25                                     3.1365467690013232e-06
26                                     2.1218761388045750e-06
27                                     7.5326137936315165e-07
28                                     1.7928211174614967e-05
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31                                    -5.0065179580072129e-06
32                                    -1.1533117512150821e-05
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50                                     5.1100065392461765e-02
51                                     5.2044203560734788e-05
52                                     3.3645600600459456e-05
53                                     1.0646367306069897e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 644
   &NAtoms [&Type "Integer"] 18
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              C     -1.192342190119    1.407454591647    4.582337896256
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              H     -3.558794440842   -1.401075549906    6.304280581067
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              N      2.581233534048    6.462756260308    4.619641581173
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              H      1.353234895313    7.875359922663    5.060179662781
              H      1.192788883752    6.031963805424    0.937407148193
              H      2.524870680637    3.616160408665    2.248983393056
              Cu     5.849851253874    7.955428818159    3.833861912121
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 644
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                                                         0

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1                                                        6
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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4                                     -1.2649181091429362e-01
5                                     -1.3574952569484111e-01
6                                      1.4239676224967868e-01
7                                      1.4442016695205417e-01
8                                      1.3644568301265281e-01
9                                      1.3694121923772862e-01
10                                     1.4231361601894466e-01
11                                    -1.1060793242684763e-01
12                                    -4.2923884913065535e-01
13                                     2.7452278949550357e-01
14                                     2.7575030655885502e-01
15                                     1.4460446275025629e-01
16                                     1.5355355505680524e-01
17                                     6.5135863359469681e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 644
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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6                                      1.5051823145965071e-01
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9                                      1.5317803061833257e-01
10                                     1.5051153304396359e-01
11                                    -1.8216726601831024e-01
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13                                     1.9770375842375110e-01
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15                                     1.5814745179706380e-01
16                                     8.1655334039923866e-02
17                                     5.7294461510074512e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 644
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   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4105018207511621e+00
1                                      1.3844309874829286e+00
2                                      9.7357921529683600e-01
3                                      1.3357035933229002e+00
4                                      9.7761868114708039e-01
5                                      1.3456897172541682e+00
6                                      9.0306190142968989e-01
7                                      1.4040838799472015e+00
8                                      9.7791726928197098e-01
9                                      1.3887429208544870e+00
10                                     9.7330687855927811e-01
11                                     9.6775000409804091e-01
12                                     8.3929779675260818e-01
13                                     9.7712146302375225e-01
14                                     1.0109656401328659e+00
15                                     9.1023309506627137e-01
16                                     9.1235579419289459e-01
17                                     6.5102490468929886e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1262081666069763e+00
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2                                      5.8573758304704970e+00
3                                      6.2062416064795896e+00
4                                      6.1264918109142954e+00
5                                      6.1357495256948429e+00
6                                      8.5760323775032132e-01
7                                      8.5557983304794571e-01
8                                      8.6355431698734697e-01
9                                      8.6305878076227194e-01
10                                     8.5768638398105557e-01
11                                     6.1106079324268503e+00
12                                     7.4292388491306518e+00
13                                     7.2547721050449610e-01
14                                     7.2424969344114509e-01
15                                     8.5539553724974393e-01
16                                     8.4644644494319510e-01
17                                     2.8348641366405271e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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1                                     -2.1039347320357127e-01
2                                      1.4262416952950296e-01
3                                     -2.0624160647958956e-01
4                                     -1.2649181091429540e-01
5                                     -1.3574952569484289e-01
6                                      1.4239676224967868e-01
7                                      1.4442016695205429e-01
8                                      1.3644568301265303e-01
9                                      1.3694121923772806e-01
10                                     1.4231361601894443e-01
11                                    -1.1060793242685030e-01
12                                    -4.2923884913065180e-01
13                                     2.7452278949550390e-01
14                                     2.7575030655885491e-01
15                                     1.4460446275025607e-01
16                                     1.5355355505680490e-01
17                                     6.5135863359472879e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697314554166695e+00
1                                      3.9101285987732304e+00
2                                      3.5869346843478205e+00
3                                      3.9095073553791915e+00
4                                      3.8677894578148324e+00
5                                      3.8816735088546164e+00
6                                      9.6515632635213311e-01
7                                      9.6407226473004881e-01
8                                      9.6997911006424087e-01
9                                      9.6828255107622041e-01
10                                     9.6510434750505136e-01
11                                     3.7557953739799901e+00
12                                     3.3469971976477098e+00
13                                     9.3062698485156747e-01
14                                     9.3035159497192133e-01
15                                     9.7089153940061335e-01
16                                     9.9115894344250255e-01
17                                     7.0092776259397027e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697314554163640e+00
1                                      3.9101285987732020e+00
2                                      3.5869346843478844e+00
3                                      3.9095073553792448e+00
4                                      3.8677894578149292e+00
5                                      3.8816735088544414e+00
6                                      9.6515632635204729e-01
7                                      9.6407226473001528e-01
8                                      9.6997911006425641e-01
9                                      9.6828255107623284e-01
10                                     9.6510434750510488e-01
11                                     3.7557953739801109e+00
12                                     3.3469971976478270e+00
13                                     9.3062698485157191e-01
14                                     9.3035159497193920e-01
15                                     9.7089153940066164e-01
16                                     9.9115894344252609e-01
17                                     7.0092776259409106e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 644
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671208011264034e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 644
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671208011264034e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8972342735991191e+01
   &eCorr [&Type "Double"]      -3.8578449226087623e+00
   &eXC [&Type "Double"]      -9.2830187658599954e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 644
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033674400000001e-01
   &NPoints [&Type "Integer"] 1696
   &SurfaceArea [&Type "Double"]       6.3223006115900000e+02
$End
$SCF_Timings
   &GeometryIndex 644
   &TOTAL [&Type "Double"]       1.6477194000000001e+01
   &PREP [&Type "Double"]       3.9166829999999999e+00
   &FOCK [&Type "Double"]       1.2467090999999996e+01
   &DENS [&Type "Double"]       1.0455900000000184e-01
   &ETOT [&Type "Double"]       6.9199999999999484e-02
   &POP [&Type "Double"]       2.7108669999999968e+00
   &TRAFO [&Type "Double"]       4.9407000000002199e-02
   &DIIS [&Type "Double"]       6.6742999999999775e-02
   &SOSCF [&Type "Double"]       3.2297699999999896e-01
   &XC [&Type "Double"]       5.9591850000000015e+00
   &FOCKSTART [&Type "Double"]       3.5766999999997662e-02
   &SOLV [&Type "Double"]       1.8021810000000018e+00
   &SOLV_INIT [&Type "Double"]       1.3103300000000040e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.8748000000008034e-02
   &INT_DENS [&Type "Double"]       7.8749000000000180e-02
   &INT_DENSIO [&Type "Double"]       3.5441312359999997e+03
   &INT_FUNC [&Type "Double"]       7.4369999999959191e-03
   &INT_POT [&Type "Double"]       7.6649999999998997e-02
   &INT_POTIO [&Type "Double"]       3.4530000000039252e-03
   &INT_SUM [&Type "Double"]       2.7940000000015175e-03
   &SPLITRIJ [&Type "Double"]       1.5518540000000005e+00
   &COSX [&Type "Double"]       5.9684300000000023e+00
$End
$VdW_Correction
   &GeometryIndex 644
   &vdW [&Type "Double"]      -3.3648740639846637e-02
$End
$Single_Point_Data
   &GeometryIndex 644
   &FinalEnergy [&Type "Double"]      -1.9671544498670432e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 644
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7246855656434437e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7522744257550865e+01
1                                      1.5289749957417699e+01
2                                     -8.6252130510126501e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4324637684814288e+01
1                                     -1.3384953082436779e+01
2                                      9.9346319066368372e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1981065727365774e+00
1                                      1.9047968749809208e+00
2                                      1.3094188556241870e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 645
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -1.077570971837    3.765168961740    3.409916400397
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              H     -3.558905885335   -1.401388855471    6.305278686155
              C      1.433028758044    4.830614038017    2.594589249944
              N      2.583117967288    6.460505484231    4.618870050679
              H      2.761844014089    5.416511519740    6.226218099749
              H      1.355390505131    7.873529463627    5.058816272160
              H      1.195007629461    6.028863902490    0.936608901063
              H      2.501668926378    3.640676272998    2.256926214667
              Cu     5.852169308356    7.952181813296    3.833001678269
$End
$SCF_Mulliken_Population_Analysis
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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7                                      1.4442661168387971e-01
8                                      1.3642817657530693e-01
9                                      1.3700896642537308e-01
10                                     1.4232236392595676e-01
11                                    -1.0740600174110515e-01
12                                    -4.3000080773097960e-01
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14                                     2.7578868214122421e-01
15                                     1.4411906694352028e-01
16                                     1.5234745660291771e-01
17                                     6.5129255392788465e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 645
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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12                                    -6.2548266751782933e-03
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15                                     1.5912215632463489e-01
16                                     7.1842601664249051e-02
17                                     5.7323692165890705e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 645
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   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4104966666182268e+00
1                                      1.3844082097264983e+00
2                                      9.7360234560859538e-01
3                                      1.3360846885071271e+00
4                                      9.7765554627300122e-01
5                                      1.3458557899551888e+00
6                                      9.0277230891227978e-01
7                                      1.4038145985729549e+00
8                                      9.7801915042130971e-01
9                                      1.3888315473132535e+00
10                                     9.7329318349595628e-01
11                                     9.6774649709720839e-01
12                                     8.3685872239970893e-01
13                                     9.7678891685622193e-01
14                                     1.0165449914551965e+00
15                                     9.1024817154575199e-01
16                                     9.1254784425821656e-01
17                                     6.5128964622896968e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1261827980500208e+00
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3                                      6.2057426273803813e+00
4                                      6.1263891943861264e+00
5                                      6.1358138658960524e+00
6                                      8.5759690693981838e-01
7                                      8.5557338831611973e-01
8                                      8.6357182342469307e-01
9                                      8.6299103357462692e-01
10                                     8.5767763607404279e-01
11                                     6.1074060017411060e+00
12                                     7.4300008077309787e+00
13                                     7.2552691455187079e-01
14                                     7.2421131785877613e-01
15                                     8.5588093305647950e-01
16                                     8.4765254339708229e-01
17                                     2.8348707446072133e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2618279805002075e-01
1                                     -2.1056606158053448e-01
2                                      1.4149130003123744e-01
3                                     -2.0574262738038129e-01
4                                     -1.2638919438612639e-01
5                                     -1.3581386589605238e-01
6                                      1.4240309306018162e-01
7                                      1.4442661168388027e-01
8                                      1.3642817657530693e-01
9                                      1.3700896642537308e-01
10                                     1.4232236392595721e-01
11                                    -1.0740600174110604e-01
12                                    -4.3000080773097871e-01
13                                     2.7447308544812921e-01
14                                     2.7578868214122387e-01
15                                     1.4411906694352050e-01
16                                     1.5234745660291771e-01
17                                     6.5129255392786689e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8696508832554048e+00
1                                      3.9100964187836880e+00
2                                      3.5865996285230155e+00
3                                      3.9080920528522096e+00
4                                      3.8674676815525757e+00
5                                      3.8817764243467252e+00
6                                      9.6515553798932441e-01
7                                      9.6407177988434989e-01
8                                      9.6997841780402050e-01
9                                      9.6816988168337326e-01
10                                     9.6510174276180027e-01
11                                     3.7568790030464072e+00
12                                     3.3456643114461180e+00
13                                     9.3066478604685310e-01
14                                     9.3038027295892789e-01
15                                     9.7085103151329089e-01
16                                     9.9519102776145862e-01
17                                     7.0101869146756002e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8696508832554164e+00
1                                      3.9100964187835805e+00
2                                      3.5865996285229409e+00
3                                      3.9080920528520986e+00
4                                      3.8674676815524833e+00
5                                      3.8817764243466089e+00
6                                      9.6515553798929687e-01
7                                      9.6407177988433912e-01
8                                      9.6997841780396321e-01
9                                      9.6816988168335572e-01
10                                     9.6510174276183947e-01
11                                     3.7568790030462802e+00
12                                     3.3456643114460967e+00
13                                     9.3066478604686809e-01
14                                     9.3038027295894121e-01
15                                     9.7085103151325147e-01
16                                     9.9519102776144575e-01
17                                     7.0101869146755291e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 645
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671107300146982e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 645
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671107300146982e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8980010717188975e+01
   &eCorr [&Type "Double"]      -3.8581985933561773e+00
   &eXC [&Type "Double"]      -9.2838209310545153e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
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   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034513600000000e-01
   &NPoints [&Type "Integer"] 1694
   &SurfaceArea [&Type "Double"]       6.3200309044300002e+02
$End
$SCF_Timings
   &GeometryIndex 645
   &TOTAL [&Type "Double"]       1.3097377000000000e+01
   &PREP [&Type "Double"]       4.1097120000000000e+00
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   &DENS [&Type "Double"]       1.4539200000000108e-01
   &ETOT [&Type "Double"]       6.8248999999997118e-02
   &POP [&Type "Double"]       3.8143400000000014e+00
   &TRAFO [&Type "Double"]       1.3590999999999820e-01
   &DIIS [&Type "Double"]       3.9077500000000054e-01
   &SOSCF [&Type "Double"]       2.0568599999999915e-01
   &XC [&Type "Double"]       2.3399539999999996e+00
   &FOCKSTART [&Type "Double"]       6.2408999999997938e-02
   &SOLV [&Type "Double"]       9.5291500000000084e-01
   &SOLV_INIT [&Type "Double"]       1.4095699999999978e-01
   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       1.2034299999999742e-01
   &INT_DENS [&Type "Double"]       1.1054299999999539e-01
   &INT_DENSIO [&Type "Double"]       3.1154021139999995e+03
   &INT_FUNC [&Type "Double"]       1.0921999999973231e-02
   &INT_POT [&Type "Double"]       1.2624799999999592e-01
   &INT_POTIO [&Type "Double"]       1.0372999999999521e-02
   &INT_SUM [&Type "Double"]       1.1899999999975819e-03
   &SPLITRIJ [&Type "Double"]       8.0845900000000004e-01
   &COSX [&Type "Double"]       7.1455319999999993e+00
$End
$VdW_Correction
   &GeometryIndex 645
   &vdW [&Type "Double"]      -3.3658039162564060e-02
$End
$Single_Point_Data
   &GeometryIndex 645
   &FinalEnergy [&Type "Double"]      -1.9671443880538609e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 645
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.0820967915655026e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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2                                      1.2947136958124126e-05
3                                      3.3564963077057914e-05
4                                      6.3875799525835506e-05
5                                     -6.3456161437174972e-05
6                                      3.0284308674132594e-04
7                                     -2.7982857965415321e-04
8                                      5.2181860176713841e-05
9                                     -1.5454974066312919e-04
10                                    -2.5439915998591903e-05
11                                     7.3372748734275265e-05
12                                     3.9245533094047158e-05
13                                     1.5722494084678847e-05
14                                    -8.7626604930580282e-06
15                                    -2.2522103421951584e-05
16                                     2.5929490109213076e-05
17                                    -1.6793408249839858e-05
18                                     3.0885083046024511e-06
19                                     2.8365221702485665e-06
20                                    -8.7774651016243088e-06
21                                    -1.1509400795444834e-06
22                                    -4.0382932934143940e-06
23                                    -1.2697993196047572e-05
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27                                     5.5885408905723773e-06
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51                                     5.3773974762196973e-05
52                                     3.8104749230167016e-05
53                                     1.0838869119403637e-05
   &Method [&Type "String"] "SCF"
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$Geometry
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              C     -3.303837812918    5.135646982787    3.067841310260
              C     -1.077548479356    3.765281459265    3.410223197081
              C     -1.191532841409    1.405473128679    4.581603472175
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              H      1.195445800970    6.026287632006    0.935991153077
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              Cu     5.853788949451    7.949232072367    3.834344408468
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$SCF_Mulliken_Population_Analysis
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15                                     1.4412544047899090e-01
16                                     1.5227989380724849e-01
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$SCF_Loewdin_Population_Analysis
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5                                     -1.3438127786976661e-01
6                                      1.5051563322612960e-01
7                                      1.5043160649271881e-01
8                                      1.5256216046902071e-01
9                                      1.5322643560521354e-01
10                                     1.5050723372070385e-01
11                                    -1.7675174000786242e-01
12                                    -6.3050535340751779e-03
13                                     1.9774364142882794e-01
14                                     1.9757433257140034e-01
15                                     1.5912466452178131e-01
16                                     7.1804684412499542e-02
17                                     5.7319053005044296e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 646
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4106070593022806e+00
1                                      1.3843194883489127e+00
2                                      9.7361097550902409e-01
3                                      1.3359836477875267e+00
4                                      9.7765481052870373e-01
5                                      1.3460095499683205e+00
6                                      9.0251790901449302e-01
7                                      1.4037624269322397e+00
8                                      9.7801216349307118e-01
9                                      1.3889193176617090e+00
10                                     9.7329640716022658e-01
11                                     9.6775133672952462e-01
12                                     8.3685591782506430e-01
13                                     9.7679763355697991e-01
14                                     1.0165710183411365e+00
15                                     9.1025507383925275e-01
16                                     9.1255904135009780e-01
17                                     6.5138646416050894e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1261280421279913e+00
1                                      6.2107181339458517e+00
2                                      5.8583834583197039e+00
3                                      6.2056665078076811e+00
4                                      6.1264344899783403e+00
5                                      6.1357922798114215e+00
6                                      8.5759826322030042e-01
7                                      8.5558421022628472e-01
8                                      8.6356398928622435e-01
9                                      8.6300132639367833e-01
10                                     8.5769093705728916e-01
11                                     6.1072966195203175e+00
12                                     7.4300219030246515e+00
13                                     7.2554191491935094e-01
14                                     7.2420829809224840e-01
15                                     8.5587455952100899e-01
16                                     8.4772010619275173e-01
17                                     2.8348774960554803e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2612804212799134e-01
1                                     -2.1071813394585170e-01
2                                      1.4161654168029614e-01
3                                     -2.0566650780768114e-01
4                                     -1.2643448997834028e-01
5                                     -1.3579227981142150e-01
6                                      1.4240173677969958e-01
7                                      1.4441578977371528e-01
8                                      1.3643601071377565e-01
9                                      1.3699867360632167e-01
10                                     1.4230906294271084e-01
11                                    -1.0729661952031755e-01
12                                    -4.3002190302465149e-01
13                                     2.7445808508064906e-01
14                                     2.7579170190775160e-01
15                                     1.4412544047899101e-01
16                                     1.5227989380724827e-01
17                                     6.5122503944519750e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8696857495131214e+00
1                                      3.9101206535678195e+00
2                                      3.5863345128432744e+00
3                                      3.9082468101181078e+00
4                                      3.8675346944166797e+00
5                                      3.8817446501303952e+00
6                                      9.6515509790151488e-01
7                                      9.6407332155377023e-01
8                                      9.6998187490432142e-01
9                                      9.6816615192976174e-01
10                                     9.6510455843664389e-01
11                                     3.7567284044343694e+00
12                                     3.3457842791927082e+00
13                                     9.3068136132094370e-01
14                                     9.3039083119034083e-01
15                                     9.7083671758182777e-01
16                                     9.9523952819503614e-01
17                                     7.0112759798350055e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8696857495132875e+00
1                                      3.9101206535678736e+00
2                                      3.5863345128433641e+00
3                                      3.9082468101180163e+00
4                                      3.8675346944164595e+00
5                                      3.8817446501303845e+00
6                                      9.6515509790156417e-01
7                                      9.6407332155379066e-01
8                                      9.6998187490432164e-01
9                                      9.6816615192971189e-01
10                                     9.6510455843659049e-01
11                                     3.7567284044342264e+00
12                                     3.3457842791927206e+00
13                                     9.3068136132094192e-01
14                                     9.3039083119033417e-01
15                                     9.7083671758181522e-01
16                                     9.9523952819501260e-01
17                                     7.0112759798351476e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 646
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671106967145611e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 646
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671106967145611e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8980008893185271e+01
   &eCorr [&Type "Double"]      -3.8581943270210686e+00
   &eXC [&Type "Double"]      -9.2838203220206339e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 646
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034035700000001e-01
   &NPoints [&Type "Integer"] 1695
   &SurfaceArea [&Type "Double"]       6.3195718078899995e+02
$End
$SCF_Timings
   &GeometryIndex 646
   &TOTAL [&Type "Double"]       1.7301548000000000e+01
   &PREP [&Type "Double"]       4.4800620000000002e+00
   &FOCK [&Type "Double"]       1.5394837999999998e+01
   &DENS [&Type "Double"]       9.5030000000001280e-02
   &ETOT [&Type "Double"]       7.4574000000002805e-02
   &POP [&Type "Double"]       6.6084249999999969e+00
   &TRAFO [&Type "Double"]       6.2789000000002204e-02
   &DIIS [&Type "Double"]       6.5794999999999604e-02
   &SOSCF [&Type "Double"]       3.6270099999999861e-01
   &XC [&Type "Double"]       6.9363280000000005e+00
   &FOCKSTART [&Type "Double"]       3.6130000000000884e-02
   &SOLV [&Type "Double"]       7.8366600000000108e-01
   &SOLV_INIT [&Type "Double"]       1.3992100000000018e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.7770000000020332e-02
   &INT_DENS [&Type "Double"]       8.5385999999991746e-02
   &INT_DENSIO [&Type "Double"]       3.8331711850000002e+03
   &INT_FUNC [&Type "Double"]       8.0709999999637461e-03
   &INT_POT [&Type "Double"]       8.3765999999992680e-02
   &INT_POTIO [&Type "Double"]       3.1510000000194438e-03
   &INT_SUM [&Type "Double"]       9.3184000000004374e-02
   &SPLITRIJ [&Type "Double"]       8.3965799999999824e-01
   &COSX [&Type "Double"]       6.5891449999999967e+00
$End
$VdW_Correction
   &GeometryIndex 646
   &vdW [&Type "Double"]      -3.3658258836882698e-02
$End
$Single_Point_Data
   &GeometryIndex 646
   &FinalEnergy [&Type "Double"]      -1.9671443549733979e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 646
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7247076453315326e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7544873492641695e+01
1                                      1.5258542408633447e+01
2                                     -8.6301081598853568e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4346486481871963e+01
1                                     -1.3354143335274202e+01
2                                      9.9351653202838897e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1983870107697321e+00
1                                      1.9043990733592455e+00
2                                      1.3050571603985328e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 647
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.602440483219    4.170408853000    3.890495360257
              C     -3.302073197502    5.134248912634    3.066800509580
              C     -1.076137847245    3.763482763198    3.409880638106
              C     -1.190800687828    1.404071955406    4.581995722961
              C     -3.490021793846    0.433481261045    5.405090980864
              C     -5.699077800458    1.817764125355    5.063229601674
              H     -7.319454364696    5.246104485896    3.607169834559
              H     -7.491032085051    1.061550026845    5.697327963921
              H     -3.233508425318    6.959143398010    2.138127061308
              H      0.526330026944    0.317353350920    4.843956236914
              H     -3.558991124571   -1.403067819722    6.303939341032
              C      1.435641024999    4.826520421940    2.594393466598
              N      2.583942913831    6.460196466339    4.617162986843
              H      2.758736611358    5.419484012157    6.227109073108
              H      1.357312429142    7.875601139281    5.051908775584
              H      1.197666628135    6.023184461157    0.935200836256
              H      2.479695835625    3.663312253817    2.267704183860
              Cu     5.856106301261    7.945982530732    3.833496064896
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 647
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2606632345909130e-01
1                                     -2.1088508294502084e-01
2                                      1.4031344822982472e-01
3                                     -2.0505523715506158e-01
4                                     -1.2627575221610243e-01
5                                     -1.3586249935674388e-01
6                                      1.4240212298221566e-01
7                                      1.4440711037147813e-01
8                                      1.3642030603353894e-01
9                                      1.3705643587212690e-01
10                                     1.4231002631344558e-01
11                                    -1.0328240812678402e-01
12                                    -4.3080656678976226e-01
13                                     2.7441967303768611e-01
14                                     2.7583650604103571e-01
15                                     1.4363479887100117e-01
16                                     1.5027566329463271e-01
17                                     6.5115777900127014e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 647
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3497211947552046e-01
1                                     -1.1151926473099838e-01
2                                     -1.4550367244344109e-01
3                                     -1.1004535710913910e-01
4                                     -1.3510950060752336e-01
5                                     -1.3438083802804801e-01
6                                      1.5050976570028363e-01
7                                      1.5042962809574278e-01
8                                      1.5255362596031852e-01
9                                      1.5326769168332288e-01
10                                     1.5050723582523684e-01
11                                    -1.7111574943242136e-01
12                                    -5.0715025875378572e-03
13                                     1.9779218469518933e-01
14                                     1.9768572303284193e-01
15                                     1.6015665595348194e-01
16                                     6.1334809032953963e-02
17                                     5.7348068443492650e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 647
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4105978303505509e+00
1                                      1.3842738465190674e+00
2                                      9.7363805968808559e-01
3                                      1.3364407365658577e+00
4                                      9.7767965666485612e-01
5                                      1.3461023386355155e+00
6                                      9.0227071638796852e-01
7                                      1.4034669934096522e+00
8                                      9.7811986175567323e-01
9                                      1.3889715957417057e+00
10                                     9.7329585798668605e-01
11                                     9.6776802075213897e-01
12                                     8.3418829320522347e-01
13                                     9.7642551122495358e-01
14                                     1.0229640271653053e+00
15                                     9.1026506213161396e-01
16                                     9.1274071356596065e-01
17                                     6.5164907297431141e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1260663234590913e+00
1                                      6.2108850829450164e+00
2                                      5.8596865517701797e+00
3                                      6.2050552371550634e+00
4                                      6.1262757522160989e+00
5                                      6.1358624993567474e+00
6                                      8.5759787701778434e-01
7                                      8.5559288962852187e-01
8                                      8.6357969396646128e-01
9                                      8.6294356412787288e-01
10                                     8.5768997368655475e-01
11                                     6.1032824081267840e+00
12                                     7.4308065667897587e+00
13                                     7.2558032696231445e-01
14                                     7.2416349395896418e-01
15                                     8.5636520112899850e-01
16                                     8.4972433670536707e-01
17                                     2.8348842220998748e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2606632345909130e-01
1                                     -2.1088508294501640e-01
2                                      1.4031344822982028e-01
3                                     -2.0505523715506335e-01
4                                     -1.2627575221609888e-01
5                                     -1.3586249935674743e-01
6                                      1.4240212298221566e-01
7                                      1.4440711037147813e-01
8                                      1.3642030603353872e-01
9                                      1.3705643587212712e-01
10                                     1.4231002631344525e-01
11                                    -1.0328240812678402e-01
12                                    -4.3080656678975870e-01
13                                     2.7441967303768555e-01
14                                     2.7583650604103582e-01
15                                     1.4363479887100150e-01
16                                     1.5027566329463293e-01
17                                     6.5115777900125238e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8695814549946554e+00
1                                      3.9101705387568195e+00
2                                      3.5859222940990438e+00
3                                      3.9066262187531660e+00
4                                      3.8671410069997147e+00
5                                      3.8818356450017051e+00
6                                      9.6515564942290344e-01
7                                      9.6407660455148214e-01
8                                      9.6998085580551863e-01
9                                      9.6807579756643025e-01
10                                     9.6510155286286081e-01
11                                     3.7582902800149949e+00
12                                     3.3443188898304683e+00
13                                     9.3070789708740953e-01
14                                     9.3041675989347794e-01
15                                     9.7075730829008178e-01
16                                     1.0000055387276408e+00
17                                     7.0121113990710882e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8695814549947318e+00
1                                      3.9101705387570815e+00
2                                      3.5859222940990021e+00
3                                      3.9066262187533534e+00
4                                      3.8671410069997476e+00
5                                      3.8818356450018099e+00
6                                      9.6515564942292476e-01
7                                      9.6407660455149580e-01
8                                      9.6998085580563043e-01
9                                      9.6807579756647111e-01
10                                     9.6510155286285404e-01
11                                     3.7582902800148901e+00
12                                     3.3443188898304879e+00
13                                     9.3070789708740942e-01
14                                     9.3041675989346906e-01
15                                     9.7075730829007467e-01
16                                     1.0000055387276383e+00
17                                     7.0121113990705197e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 647
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670988737781577e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 647
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670988737781577e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8987981438553135e+01
   &eCorr [&Type "Double"]      -3.8585537039705109e+00
   &eXC [&Type "Double"]      -9.2846535142523649e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 647
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034532100000000e-01
   &NPoints [&Type "Integer"] 1693
   &SurfaceArea [&Type "Double"]       6.3174641876600003e+02
$End
$SCF_Timings
   &GeometryIndex 647
   &TOTAL [&Type "Double"]       1.6778617999999998e+01
   &PREP [&Type "Double"]       4.4732190000000003e+00
   &FOCK [&Type "Double"]       1.3377756000000000e+01
   &DENS [&Type "Double"]       3.2537300000000258e-01
   &ETOT [&Type "Double"]       1.2001099999999720e-01
   &POP [&Type "Double"]       2.7454630000000009e+00
   &TRAFO [&Type "Double"]       1.2985300000000155e-01
   &DIIS [&Type "Double"]       4.2326000000000086e-01
   &SOSCF [&Type "Double"]       3.7197299999999611e-01
   &XC [&Type "Double"]       3.4610899999999978e+00
   &FOCKSTART [&Type "Double"]       4.9573999999998009e-02
   &SOLV [&Type "Double"]       1.1777050000000040e+00
   &SOLV_INIT [&Type "Double"]       1.2889000000000017e-01
   &INT_PREP [&Type "Double"]       2.9999999959784418e-06
   &INT_BF [&Type "Double"]       1.2432600000000171e-01
   &INT_DENS [&Type "Double"]       1.2579300000000693e-01
   &INT_DENSIO [&Type "Double"]       5.6697528520000005e+03
   &INT_FUNC [&Type "Double"]       1.1796999999988955e-02
   &INT_POT [&Type "Double"]       1.1065000000001657e-01
   &INT_POTIO [&Type "Double"]       4.8919999999910146e-03
   &INT_SUM [&Type "Double"]       1.2229999999997077e-02
   &SPLITRIJ [&Type "Double"]       1.2178420000000045e+00
   &COSX [&Type "Double"]       7.1921879999999998e+00
$End
$VdW_Correction
   &GeometryIndex 647
   &vdW [&Type "Double"]      -3.3667369557789040e-02
$End
$Single_Point_Data
   &GeometryIndex 647
   &FinalEnergy [&Type "Double"]      -1.9671325411477155e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 647
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.7613523358266757e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.0494068400022866e-05
1                                     -3.2007331447203851e-05
2                                      1.3256057663055398e-05
3                                      2.1779698352998025e-05
4                                      6.8078828873186539e-05
5                                     -6.7001775636155609e-05
6                                      3.0550935456668204e-04
7                                     -2.9302542288729943e-04
8                                      7.1110307354447600e-05
9                                     -1.7123124575764718e-04
10                                    -2.8796672197287836e-05
11                                     8.0000004186293950e-05
12                                     3.9148890706261350e-05
13                                     2.0998322591303162e-05
14                                    -1.1562375945685128e-05
15                                    -2.2535669774831585e-05
16                                     2.7255558297747872e-05
17                                    -1.7683067111144048e-05
18                                     3.6202438711648217e-06
19                                     2.2704112941251855e-06
20                                    -9.9419595627758478e-06
21                                     5.7573963516425932e-07
22                                    -3.9606192165137128e-06
23                                    -1.2685599617375410e-05
24                                    -1.3639303520463181e-06
25                                     5.6406335038601627e-07
26                                     2.3313678113667878e-06
27                                     8.2795775176005616e-06
28                                     2.2348841797251748e-05
29                                    -3.3048185963913037e-05
30                                    -5.3095301237161781e-08
31                                    -3.3802064041250045e-06
32                                    -1.0621213494553652e-05
33                                     2.1993036789443218e-01
34                                    -2.4505719208419982e-01
35                                    -6.8521112013817553e-02
36                                     2.0757206891314022e-05
37                                    -2.0842025798582992e-04
38                                    -7.3274122644676130e-05
39                                     2.9499948669864775e-05
40                                     2.0834966627741674e-05
41                                     3.8253563915393251e-07
42                                    -7.9025325794816997e-05
43                                     4.3759463974008071e-06
44                                     2.4056963810184360e-05
45                                     2.5059700621583354e-04
46                                    -1.5249037815094334e-04
47                                    -1.4412782987446973e-04
48                                    -2.2036824126935045e-01
49                                     2.4557147229357462e-01
50                                     6.8697215070784370e-02
51                                     5.2808707475971795e-05
52                                     4.1073322365785627e-05
53                                     1.2705706128538069e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 648
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.602190369348    4.170760288391    3.891981562671
              C     -3.301943572205    5.134880369210    3.068362910494
              C     -1.076162664634    3.763688090098    3.410196045341
              C     -1.190675605394    1.403528933512    4.580779044007
              C     -3.489861778300    0.432541715670    5.403657406542
              C     -5.698806127312    1.817295359859    5.063182412694
              H     -7.319179520472    5.246791087029    3.609770103294
              H     -7.490702973459    1.060885268892    5.697226146647
              H     -3.233374049902    6.960294510311    2.140701218568
              H      0.526404259043    0.316526148331    4.842086405453
              H     -3.558819757714   -1.404535578649    6.301429879168
              C      1.436420597868    4.825113768859    2.594656158581
              N      2.582808595703    6.462303870426    4.616131469645
              H      2.753512845877    5.424703148811    6.228564309451
              H      1.357307218816    7.880084810626    5.045697348335
              H      1.198110421588    6.020460441215    0.934565509783
              H      2.480837030053    3.661400579416    2.270934818025
              Cu     5.858209411354    7.942099786006    3.835065889620
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 648
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2602411073148279e-01
1                                     -2.1107960765901801e-01
2                                      1.4051527256568619e-01
3                                     -2.0501496602784020e-01
4                                     -1.2636169388079121e-01
5                                     -1.3584948401304775e-01
6                                      1.4240726078157984e-01
7                                      1.4441159998328623e-01
8                                      1.3641496598538572e-01
9                                      1.3705144101606803e-01
10                                     1.4230652288000101e-01
11                                    -1.0312460463839201e-01
12                                    -4.3083874988820270e-01
13                                     2.7440376645728759e-01
14                                     2.7584328820312420e-01
15                                     1.4366767103866707e-01
16                                     1.5016815663444993e-01
17                                     6.5110327129297119e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 648
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3495211042975441e-01
1                                     -1.1152904633782601e-01
2                                     -1.4552487141376602e-01
3                                     -1.1006002308054352e-01
4                                     -1.3511701830907441e-01
5                                     -1.3438260747536201e-01
6                                      1.5051265739171971e-01
7                                      1.5042909127471993e-01
8                                      1.5255472507329226e-01
9                                      1.5327685238113831e-01
10                                     1.5050363371608522e-01
11                                    -1.7092717510560007e-01
12                                    -5.1215563466850966e-03
13                                     1.9779021987337475e-01
14                                     1.9763599233731777e-01
15                                     1.6016129096342457e-01
16                                     6.1302789104220490e-02
17                                     5.7344715638303256e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 648
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4106470771393287e+00
1                                      1.3841889974473185e+00
2                                      9.7364814789319043e-01
3                                      1.3363124488539839e+00
4                                      9.7770470508643370e-01
5                                      1.3463046714336826e+00
6                                      9.0209161612969002e-01
7                                      1.4034201480734305e+00
8                                      9.7810802678614706e-01
9                                      1.3890762519966611e+00
10                                     9.7329484597150395e-01
11                                     9.6775181836085711e-01
12                                     8.3417414607029816e-01
13                                     9.7640102364880677e-01
14                                     1.0229947281607010e+00
15                                     9.1027024447739024e-01
16                                     9.1274947903453618e-01
17                                     6.5173265574681716e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1260241107314855e+00
1                                      6.2110796076590162e+00
2                                      5.8594847274343120e+00
3                                      6.2050149660278420e+00
4                                      6.1263616938807903e+00
5                                      6.1358494840130469e+00
6                                      8.5759273921842027e-01
7                                      8.5558840001671443e-01
8                                      8.6358503401461495e-01
9                                      8.6294855898393230e-01
10                                     8.5769347711999888e-01
11                                     6.1031246046383938e+00
12                                     7.4308387498882036e+00
13                                     7.2559623354271252e-01
14                                     7.2415671179687569e-01
15                                     8.5633232896133293e-01
16                                     8.4983184336554962e-01
17                                     2.8348896728707039e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2602411073148545e-01
1                                     -2.1107960765901623e-01
2                                      1.4051527256568797e-01
3                                     -2.0501496602784197e-01
4                                     -1.2636169388079033e-01
5                                     -1.3584948401304686e-01
6                                      1.4240726078157973e-01
7                                      1.4441159998328557e-01
8                                      1.3641496598538505e-01
9                                      1.3705144101606770e-01
10                                     1.4230652288000112e-01
11                                    -1.0312460463839379e-01
12                                    -4.3083874988820359e-01
13                                     2.7440376645728748e-01
14                                     2.7584328820312431e-01
15                                     1.4366767103866707e-01
16                                     1.5016815663445038e-01
17                                     6.5110327129296053e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8695573050252303e+00
1                                      3.9101564209335038e+00
2                                      3.5856612549997440e+00
3                                      3.9068668979896648e+00
4                                      3.8672283230232196e+00
5                                      3.8818237320843991e+00
6                                      9.6515397471631048e-01
7                                      9.6407376224382713e-01
8                                      9.6999929840313248e-01
9                                      9.6807387517028842e-01
10                                     9.6510388437155870e-01
11                                     3.7581714871297329e+00
12                                     3.3444137028766665e+00
13                                     9.3072577989039496e-01
14                                     9.3042333974395153e-01
15                                     9.7073756342335771e-01
16                                     1.0000626033429523e+00
17                                     7.0130344685897938e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8695573050251042e+00
1                                      3.9101564209337329e+00
2                                      3.5856612549998976e+00
3                                      3.9068668979897359e+00
4                                      3.8672283230233955e+00
5                                      3.8818237320844284e+00
6                                      9.6515397471623854e-01
7                                      9.6407376224380448e-01
8                                      9.6999929840318666e-01
9                                      9.6807387517024368e-01
10                                     9.6510388437162586e-01
11                                     3.7581714871297338e+00
12                                     3.3444137028767411e+00
13                                     9.3072577989040772e-01
14                                     9.3042333974395142e-01
15                                     9.7073756342335882e-01
16                                     1.0000626033429729e+00
17                                     7.0130344685890122e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 648
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670988602475295e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 648
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670988602475295e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8988005232314052e+01
   &eCorr [&Type "Double"]      -3.8585521660005435e+00
   &eXC [&Type "Double"]      -9.2846557398314602e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 648
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034244500000000e-01
   &NPoints [&Type "Integer"] 1692
   &SurfaceArea [&Type "Double"]       6.3169276030799995e+02
$End
$SCF_Timings
   &GeometryIndex 648
   &TOTAL [&Type "Double"]       8.6213939999999987e+00
   &PREP [&Type "Double"]       4.7066200000000000e+00
   &FOCK [&Type "Double"]       6.6761210000000029e+00
   &DENS [&Type "Double"]       9.5007999999998205e-02
   &ETOT [&Type "Double"]       5.6227999999999945e-02
   &POP [&Type "Double"]       2.6195990000000009e+00
   &TRAFO [&Type "Double"]       4.9107000000001122e-02
   &DIIS [&Type "Double"]       7.9248999999999903e-02
   &SOSCF [&Type "Double"]       2.1312700000000184e-01
   &XC [&Type "Double"]       1.5818239999999992e+00
   &FOCKSTART [&Type "Double"]       2.8401999999999816e-02
   &SOLV [&Type "Double"]       5.4222199999999887e-01
   &SOLV_INIT [&Type "Double"]       1.3419999999999987e-01
   &INT_BF [&Type "Double"]       5.8106000000008429e-02
   &INT_DENS [&Type "Double"]       5.8984999999983856e-02
   &INT_DENSIO [&Type "Double"]       1.9229173740000001e+03
   &INT_FUNC [&Type "Double"]       5.5269999999989494e-03
   &INT_POT [&Type "Double"]       6.0985000000012946e-02
   &INT_POTIO [&Type "Double"]       3.2039999999931013e-03
   &INT_SUM [&Type "Double"]       1.2489999999987234e-03
   &SPLITRIJ [&Type "Double"]       5.7582599999999928e-01
   &COSX [&Type "Double"]       4.7675840000000003e+00
$End
$VdW_Correction
   &GeometryIndex 648
   &vdW [&Type "Double"]      -3.3667744238148681e-02
$End
$Single_Point_Data
   &GeometryIndex 648
   &FinalEnergy [&Type "Double"]      -1.9671325279917676e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 648
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7245916350231782e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7568578929922491e+01
1                                      1.5223945511292316e+01
2                                     -8.6243697729721114e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4370144931012931e+01
1                                     -1.3319830945370924e+01
2                                      9.9263114824975096e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1984339989095609e+00
1                                      1.9041145659213914e+00
2                                      1.3019417095253982e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 649
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.600743678333    4.170148467362    3.890974827943
              C     -3.300177918166    5.133480788129    3.067324848635
              C     -1.074751583778    3.761887714917    3.409859016888
              C     -1.189944358873    1.402126316415    4.581177480324
              C     -3.489450977713    0.431926380961    5.404089476352
              C     -5.698037812665    1.817077397854    5.062911155192
              H     -7.317452914125    5.246482564663    3.608216782379
              H     -7.490183455351    1.061278574917    5.696980993928
              H     -3.231079929667    6.958584789596    2.139091939202
              H      0.526855576022    0.314813576629    4.843034921416
              H     -3.558936522682   -1.404850171998    6.302436822106
              C      1.438171942119    4.822479611806    2.594282274326
              N      2.584693152104    6.460049038760    4.615374825051
              H      2.754967425656    5.422921060690    6.228157395937
              H      1.359464888367    7.878246742839    5.044344335743
              H      1.200333528639    6.017353882875    0.933783750705
              H      2.457640755716    3.685968291928    2.278717102682
              Cu     5.860525844291    7.938847569668    3.834230689512
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 649
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2601980903290411e-01
1                                     -2.1125825405154419e-01
2                                      1.3919463884590222e-01
3                                     -2.0429992992831458e-01
4                                     -1.2624010084095971e-01
5                                     -1.3585330589032552e-01
6                                      1.4240764631259362e-01
7                                      1.4441301623892666e-01
8                                      1.3640396149734324e-01
9                                      1.3710038946839564e-01
10                                     1.4231407414814223e-01
11                                    -9.8091829436991240e-02
12                                    -4.3165732756944397e-01
13                                     2.7437432753332902e-01
14                                     2.7588777968970812e-01
15                                     1.4315878976894447e-01
16                                     1.4711706017670190e-01
17                                     6.5104887306956982e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 649
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3495573936839467e-01
1                                     -1.1144728681996074e-01
2                                     -1.4362245796502293e-01
3                                     -1.0986113193605807e-01
4                                     -1.3510581059104698e-01
5                                     -1.3438964575517698e-01
6                                      1.5050967727067488e-01
7                                      1.5042884822621394e-01
8                                      1.5254882553442406e-01
9                                      1.5331694380840444e-01
10                                     1.5050385904046171e-01
11                                    -1.6484237152642311e-01
12                                    -3.8182546097917935e-03
13                                     1.9784266329501632e-01
14                                     1.9774957256021741e-01
15                                     1.6125581878960893e-01
16                                     5.0142852649580294e-02
17                                     5.7374363739633694e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 649
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4105582956538061e+00
1                                      1.3841545244186073e+00
2                                      9.7369793420255579e-01
3                                      1.3368831128475527e+00
4                                      9.7774430610474561e-01
5                                      1.3463776635457396e+00
6                                      9.0183515586465179e-01
7                                      1.4031535933800727e+00
8                                      9.7821756620325262e-01
9                                      1.3891446888304626e+00
10                                     9.7327595523066535e-01
11                                     9.6775462528138123e-01
12                                     8.3129048195755251e-01
13                                     9.7601500364244975e-01
14                                     1.0303629290350877e+00
15                                     9.1027812554442245e-01
16                                     9.1292218443628159e-01
17                                     6.5199208396038277e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1260198090329006e+00
1                                      6.2112582540515495e+00
2                                      5.8608053611540942e+00
3                                      6.2042999299283128e+00
4                                      6.1262401008409579e+00
5                                      6.1358533058903282e+00
6                                      8.5759235368740638e-01
7                                      8.5558698376107323e-01
8                                      8.6359603850265676e-01
9                                      8.6289961053160447e-01
10                                     8.5768592585185754e-01
11                                     6.0980918294369930e+00
12                                     7.4316573275694449e+00
13                                     7.2562567246667098e-01
14                                     7.2411222031029165e-01
15                                     8.5684121023105564e-01
16                                     8.5288293982329821e-01
17                                     2.8348951126930423e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2601980903290055e-01
1                                     -2.1125825405154952e-01
2                                      1.3919463884590577e-01
3                                     -2.0429992992831281e-01
4                                     -1.2624010084095794e-01
5                                     -1.3585330589032818e-01
6                                      1.4240764631259362e-01
7                                      1.4441301623892677e-01
8                                      1.3640396149734324e-01
9                                      1.3710038946839553e-01
10                                     1.4231407414814246e-01
11                                    -9.8091829436993017e-02
12                                    -4.3165732756944486e-01
13                                     2.7437432753332902e-01
14                                     2.7588777968970835e-01
15                                     1.4315878976894436e-01
16                                     1.4711706017670179e-01
17                                     6.5104887306957693e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8694139913960459e+00
1                                      3.9102044387467076e+00
2                                      3.5852279142163566e+00
3                                      3.9051268392481955e+00
4                                      3.8668623700914972e+00
5                                      3.8818909743320464e+00
6                                      9.6515557592485646e-01
7                                      9.6407254300006362e-01
8                                      9.6998365461099512e-01
9                                      9.6800381310602779e-01
10                                     9.6510449094938533e-01
11                                     3.7603455741753073e+00
12                                     3.3428262128368011e+00
13                                     9.3074164994515152e-01
14                                     9.3045065774433500e-01
15                                     9.7062517142483440e-01
16                                     1.0056993001052787e+00
17                                     7.0137081509946597e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8694139913963035e+00
1                                      3.9102044387468506e+00
2                                      3.5852279142163797e+00
3                                      3.9051268392485978e+00
4                                      3.8668623700918783e+00
5                                      3.8818909743322854e+00
6                                      9.6515557592485623e-01
7                                      9.6407254300007506e-01
8                                      9.6998365461099445e-01
9                                      9.6800381310610450e-01
10                                     9.6510449094945971e-01
11                                     3.7603455741752647e+00
12                                     3.3428262128368509e+00
13                                     9.3074164994514852e-01
14                                     9.3045065774435365e-01
15                                     9.7062517142482863e-01
16                                     1.0056993001052710e+00
17                                     7.0137081509972177e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
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16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 649
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670851325108772e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 649
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670851325108772e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8996161254347982e+01
   &eCorr [&Type "Double"]      -3.8589152516189489e+00
   &eXC [&Type "Double"]      -9.2855076505966935e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 649
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034741500000000e-01
   &NPoints [&Type "Integer"] 1690
   &SurfaceArea [&Type "Double"]       6.3151331372400000e+02
$End
$SCF_Timings
   &GeometryIndex 649
   &TOTAL [&Type "Double"]       1.7177599000000001e+01
   &PREP [&Type "Double"]       4.3622240000000003e+00
   &FOCK [&Type "Double"]       1.4813686000000001e+01
   &DENS [&Type "Double"]       2.1296200000000098e-01
   &ETOT [&Type "Double"]       1.2473099999998816e-01
   &POP [&Type "Double"]       2.7554750000000006e+00
   &TRAFO [&Type "Double"]       1.0778700000000008e-01
   &DIIS [&Type "Double"]       4.1873000000000005e-01
   &SOSCF [&Type "Double"]       3.3806199999999720e-01
   &XC [&Type "Double"]       3.5180979999999984e+00
   &FOCKSTART [&Type "Double"]       4.6737999999993285e-02
   &SOLV [&Type "Double"]       1.1755890000000084e+00
   &SOLV_INIT [&Type "Double"]       1.4097600000000021e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2817300000000742e-01
   &INT_DENS [&Type "Double"]       1.3092499999999152e-01
   &INT_DENSIO [&Type "Double"]       6.3655059279999996e+03
   &INT_FUNC [&Type "Double"]       1.2226999999998434e-02
   &INT_POT [&Type "Double"]       1.1625699999997074e-01
   &INT_POTIO [&Type "Double"]       5.9430000000295635e-03
   &INT_SUM [&Type "Double"]       4.2049999999980159e-03
   &SPLITRIJ [&Type "Double"]       1.2038310000000019e+00
   &COSX [&Type "Double"]       7.3164950000000033e+00
$End
$VdW_Correction
   &GeometryIndex 649
   &vdW [&Type "Double"]      -3.3676656024847471e-02
$End
$Single_Point_Data
   &GeometryIndex 649
   &FinalEnergy [&Type "Double"]      -1.9671188091669021e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 649
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.5217607871503738e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.4215734896457773e-05
1                                     -2.8094757769896208e-05
2                                      1.0981103367624788e-05
3                                      2.1329489364583739e-05
4                                      6.5055580831349102e-05
5                                     -6.7963992389322722e-05
6                                      2.8765989599845339e-04
7                                     -2.9076538856858563e-04
8                                      8.7186801226629804e-05
9                                     -1.7785322260579649e-04
10                                    -2.3413815367205842e-05
11                                     7.9191604720561923e-05
12                                     4.1096600696928493e-05
13                                     2.1545442388935039e-05
14                                    -1.1843154822829973e-05
15                                    -2.2469764082663952e-05
16                                     2.5860456776576930e-05
17                                    -1.7373795128402937e-05
18                                     2.3500908475537394e-06
19                                     2.4767495791638025e-06
20                                    -1.0583637373102705e-05
21                                    -5.8607180624905457e-07
22                                    -4.9532566750859621e-06
23                                    -1.1800721275534052e-05
24                                    -1.3922783357530894e-06
25                                     1.1267231602650170e-06
26                                     1.7183572712378215e-06
27                                     9.5302858397005132e-06
28                                     2.2283637298252856e-05
29                                    -3.2160340381013513e-05
30                                     4.3929487386176169e-07
31                                    -3.8985392504775596e-06
32                                    -9.3140788960748803e-06
33                                     2.5513232007778514e-01
34                                    -2.8447113892118642e-01
35                                    -7.8649678641155310e-02
36                                     1.3673514312263530e-05
37                                    -1.7782347520260976e-04
38                                    -6.0700415381013424e-05
39                                     3.1640873426737879e-05
40                                     2.0396950674849633e-05
41                                     7.1676737994707347e-07
42                                    -7.8251465639398750e-05
43                                     1.1763721192604038e-06
44                                     2.8991721886040739e-05
45                                     2.4885821562570601e-04
46                                    -1.3530477438043634e-04
47                                    -1.6091778541822775e-04
48                                    -2.5553652623076961e-01
49                                     2.8493166072002746e-01
50                                     7.8809694893990326e-02
51                                     5.2395770303826695e-05
52                                     4.3809969578812108e-05
53                                     1.3855132336472166e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 650
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.600502332678    4.170460119998    3.892552866740
              C     -3.300099824371    5.134148660259    3.068961996644
              C     -1.074806695090    3.762160148042    3.410178276691
              C     -1.189776432629    1.401600788194    4.579887803019
              C     -3.489219906430    0.430928634663    5.402574301880
              C     -5.697717429794    1.816530041360    5.062870853844
              H     -7.317208838660    5.247105132909    3.610979308037
              H     -7.489782287910    1.060485815807    5.696878870458
              H     -3.231047078360    6.959802885838    2.141802984695
              H      0.526995070292    0.314028744615    4.841023289875
              H     -3.558654580366   -1.406413080000    6.299766523722
              C      1.438857276260    4.821178849137    2.594624472356
              N      2.583479971299    6.462303714609    4.614261398433
              H      2.749131279868    5.428548286776    6.229727189071
              H      1.359666871868    7.883251332600    5.037556394734
              H      1.200838555989    6.014473134580    0.933101776955
              H      2.458685953748    3.684119421280    2.282212331499
              Cu     5.863054388525    7.934109967345    3.836027999668
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 650
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2593301114518507e-01
1                                     -2.1147213111944030e-01
2                                      1.3941149638747863e-01
3                                     -2.0426740669364296e-01
4                                     -1.2624861857555736e-01
5                                     -1.3594080364247674e-01
6                                      1.4242266313311203e-01
7                                      1.4441559300976636e-01
8                                      1.3641570705618578e-01
9                                      1.3709495145565209e-01
10                                     1.4231264541995303e-01
11                                    -9.7958152557649392e-02
12                                    -4.3168399887214637e-01
13                                     2.7435689985816991e-01
14                                     2.7588601180258721e-01
15                                     1.4319652813902461e-01
16                                     1.4699102895838045e-01
17                                     6.5100059738637484e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 650
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
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3                                                        6
4                                                        6
5                                                        6
6                                                        1
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11                                                       6
12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3494593689621581e-01
1                                     -1.1145479059332253e-01
2                                     -1.4364249172454002e-01
3                                     -1.0986561850315635e-01
4                                     -1.3511020188552347e-01
5                                     -1.3439856373923575e-01
6                                      1.5051284746945437e-01
7                                      1.5042854701084019e-01
8                                      1.5254973330764454e-01
9                                      1.5332565408526566e-01
10                                     1.5049946188520924e-01
11                                    -1.6467459682298990e-01
12                                    -3.8538779233050491e-03
13                                     1.9784259623097200e-01
14                                     1.9769791660618652e-01
15                                     1.6124828156359905e-01
16                                     5.0120371165719768e-02
17                                     5.7372066876397909e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 650
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4107221831992740e+00
1                                      1.3841012318439452e+00
2                                      9.7367233497588057e-01
3                                      1.3367738243377731e+00
4                                      9.7772628536820927e-01
5                                      1.3465120930330725e+00
6                                      9.0159771399570421e-01
7                                      1.4031435079997783e+00
8                                      9.7819775156657807e-01
9                                      1.3892823237955663e+00
10                                     9.7325948603181889e-01
11                                     9.6773836847222827e-01
12                                     8.3125144420157460e-01
13                                     9.7600352000653712e-01
14                                     1.0304226970712562e+00
15                                     9.1028430439195529e-01
16                                     9.1293330987823651e-01
17                                     6.5207597891542468e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1259330111451851e+00
1                                      6.2114721311194359e+00
2                                      5.8605885036125240e+00
3                                      6.2042674066936385e+00
4                                      6.1262486185755582e+00
5                                      6.1359408036424812e+00
6                                      8.5757733686688731e-01
7                                      8.5558440699023408e-01
8                                      8.6358429294381467e-01
9                                      8.6290504854434791e-01
10                                     8.5768735458004697e-01
11                                     6.0979581525576467e+00
12                                     7.4316839988721455e+00
13                                     7.2564310014182964e-01
14                                     7.2411398819741257e-01
15                                     8.5680347186097605e-01
16                                     8.5300897104161955e-01
17                                     2.8348999402613643e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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7                                      1.0000000000000000e+00
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10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2593301114518507e-01
1                                     -2.1147213111943586e-01
2                                      1.3941149638747596e-01
3                                     -2.0426740669363852e-01
4                                     -1.2624861857555825e-01
5                                     -1.3594080364248118e-01
6                                      1.4242266313311269e-01
7                                      1.4441559300976592e-01
8                                      1.3641570705618533e-01
9                                      1.3709495145565209e-01
10                                     1.4231264541995303e-01
11                                    -9.7958152557646727e-02
12                                    -4.3168399887214548e-01
13                                     2.7435689985817036e-01
14                                     2.7588601180258743e-01
15                                     1.4319652813902395e-01
16                                     1.4699102895838045e-01
17                                     6.5100059738635707e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8694806302384581e+00
1                                      3.9103224632996927e+00
2                                      3.5848303831410266e+00
3                                      3.9053690064128883e+00
4                                      3.8669788527818607e+00
5                                      3.8819839960649123e+00
6                                      9.6515231349301456e-01
7                                      9.6407629423951324e-01
8                                      9.6999745237807566e-01
9                                      9.6800481107164915e-01
10                                     9.6510306322246120e-01
11                                     3.7602077688679980e+00
12                                     3.3428943521954455e+00
13                                     9.3076067249441752e-01
14                                     9.3045836142501970e-01
15                                     9.7060197171544993e-01
16                                     1.0057460758899470e+00
17                                     7.0145957852756879e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8694806302384981e+00
1                                      3.9103224632996207e+00
2                                      3.5848303831407948e+00
3                                      3.9053690064124629e+00
4                                      3.8669788527816795e+00
5                                      3.8819839960648865e+00
6                                      9.6515231349303698e-01
7                                      9.6407629423950481e-01
8                                      9.6999745237809909e-01
9                                      9.6800481107156389e-01
10                                     9.6510306322246575e-01
11                                     3.7602077688677955e+00
12                                     3.3428943521954668e+00
13                                     9.3076067249441996e-01
14                                     9.3045836142501481e-01
15                                     9.7060197171542428e-01
16                                     1.0057460758898986e+00
17                                     7.0145957852761143e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 650
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670851492583849e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 650
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670851492583849e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8996118611940915e+01
   &eCorr [&Type "Double"]      -3.8589141301577605e+00
   &eXC [&Type "Double"]      -9.2855032742098672e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 650
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034637600000000e-01
   &NPoints [&Type "Integer"] 1690
   &SurfaceArea [&Type "Double"]       6.3145138206299998e+02
$End
$SCF_Timings
   &GeometryIndex 650
   &TOTAL [&Type "Double"]       1.0692759000000001e+01
   &PREP [&Type "Double"]       3.9058570000000001e+00
   &FOCK [&Type "Double"]       8.9814409999999967e+00
   &DENS [&Type "Double"]       9.4057999999998643e-02
   &ETOT [&Type "Double"]       7.1505999999998515e-02
   &POP [&Type "Double"]       2.6371979999999997e+00
   &TRAFO [&Type "Double"]       5.4387000000000185e-02
   &DIIS [&Type "Double"]       7.7570999999999835e-02
   &SOSCF [&Type "Double"]       2.9523100000000113e-01
   &XC [&Type "Double"]       2.5100090000000010e+00
   &FOCKSTART [&Type "Double"]       3.1305999999998946e-02
   &SOLV [&Type "Double"]       1.4084749999999993e+00
   &SOLV_INIT [&Type "Double"]       1.2586300000000028e-01
   &INT_PREP [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       7.2058000000013500e-02
   &INT_DENS [&Type "Double"]       7.6040999999990255e-02
   &INT_DENSIO [&Type "Double"]       2.5385570599999996e+03
   &INT_FUNC [&Type "Double"]       6.7050000000010712e-03
   &INT_POT [&Type "Double"]       7.4955000000000105e-02
   &INT_POTIO [&Type "Double"]       2.8370000000013107e-03
   &INT_SUM [&Type "Double"]       1.8549999999999400e-03
   &SPLITRIJ [&Type "Double"]       5.9069399999999828e-01
   &COSX [&Type "Double"]       5.0610979999999985e+00
$End
$VdW_Correction
   &GeometryIndex 650
   &vdW [&Type "Double"]      -3.3677182764283484e-02
$End
$Single_Point_Data
   &GeometryIndex 650
   &FinalEnergy [&Type "Double"]      -1.9671188264411492e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 650
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7245855188204762e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7593982045633606e+01
1                                      1.5186149454752577e+01
2                                     -8.6072956532886802e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4395384681756006e+01
1                                     -1.3282311474398780e+01
2                                      9.9078007615001296e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1985973638775995e+00
1                                      1.9038379803537975e+00
2                                      1.3005051082114494e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 651
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.599055379329    4.169847259098    3.891546838764
              C     -3.298333061582    5.132747532140    3.067926884266
              C     -1.073395102992    3.760358026895    3.409847119799
              C     -1.189046107124    1.400196623458    4.580292790163
              C     -3.488810880085    0.430312230274    5.403010707767
              C     -5.696950298786    1.816311265882    5.062601002310
              H     -7.315481507585    5.246795791354    3.609424422856
              H     -7.489264597007    1.060878707341    5.696633363203
              H     -3.228750713592    6.958091375138    2.140196146439
              H      0.527444978593    0.312314552107    4.841980613770
              H     -3.558774221767   -1.406728535375    6.300778322811
              C      1.440609532220    4.818542195479    2.594259631530
              N      2.585364628693    6.460046714824    4.613513018819
              H      2.750584702434    5.426766629854    6.229327206113
              H      1.361825817552    7.881408970924    5.036209138608
              H      1.203064115489    6.011363070947    0.932329133984
              H      2.435492348720    3.708715223875    2.289905252711
              Cu     5.865369707709    7.930854963794    3.835207044407
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 651
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2588395823577780e-01
1                                     -2.1169948551374240e-01
2                                      1.3806499479695589e-01
3                                     -2.0347271834504799e-01
4                                     -1.2606101029428629e-01
5                                     -1.3599729416135808e-01
6                                      1.4242584849204731e-01
7                                      1.4440772796332535e-01
8                                      1.3642399884774203e-01
9                                      1.3713352846958160e-01
10                                     1.4231257534354413e-01
11                                    -9.1655710861389572e-02
12                                    -4.3255914266308970e-01
13                                     2.7433938617544040e-01
14                                     2.7594171917620791e-01
15                                     1.4267906202039549e-01
16                                     1.4265441760714903e-01
17                                     6.5094606118214671e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 651
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                                                         0

0                                                        6
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
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15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3493605538654219e-01
1                                     -1.1136371288088309e-01
2                                     -1.4167874388275692e-01
3                                     -1.0966271777193537e-01
4                                     -1.3509959268378413e-01
5                                     -1.3439638864778569e-01
6                                      1.5051017669262434e-01
7                                      1.5042825782211355e-01
8                                      1.5254596845164348e-01
9                                      1.5336601283516993e-01
10                                     1.5050075935984875e-01
11                                    -1.5811330557099446e-01
12                                    -2.4905819989111677e-03
13                                     1.9790012736637663e-01
14                                     1.9782172342121718e-01
15                                     1.6241301220238102e-01
16                                     3.8239029731146124e-02
17                                     5.7401603094085374e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 651
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4105964122540362e+00
1                                      1.3840357039938942e+00
2                                      9.7372107647687522e-01
3                                      1.3373737652377959e+00
4                                      9.7774187976584503e-01
5                                      1.3465112219171254e+00
6                                      9.0139353869132433e-01
7                                      1.4028181985281505e+00
8                                      9.7833907212615978e-01
9                                      1.3893136644572066e+00
10                                     9.7327123117833081e-01
11                                     9.6776438540334075e-01
12                                     8.2808188949263251e-01
13                                     9.7559978475537457e-01
14                                     1.0389677463313400e+00
15                                     9.1029254694070916e-01
16                                     9.1309176548895077e-01
17                                     6.5232955478693233e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1258839582357760e+00
1                                      6.2116994855137433e+00
2                                      5.8619350052030486e+00
3                                      6.2034727183450427e+00
4                                      6.1260610102942863e+00
5                                      6.1359972941613590e+00
6                                      8.5757415150795246e-01
7                                      8.5559227203667509e-01
8                                      8.6357600115225741e-01
9                                      8.6286647153041862e-01
10                                     8.5768742465645564e-01
11                                     6.0916557108613905e+00
12                                     7.4325591426630906e+00
13                                     7.2566061382455982e-01
14                                     7.2405828082379275e-01
15                                     8.5732093797960407e-01
16                                     8.5734558239285086e-01
17                                     2.8349053938817860e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2588395823577603e-01
1                                     -2.1169948551374329e-01
2                                      1.3806499479695145e-01
3                                     -2.0347271834504266e-01
4                                     -1.2606101029428629e-01
5                                     -1.3599729416135897e-01
6                                      1.4242584849204754e-01
7                                      1.4440772796332491e-01
8                                      1.3642399884774259e-01
9                                      1.3713352846958138e-01
10                                     1.4231257534354436e-01
11                                    -9.1655710861390460e-02
12                                    -4.3255914266309059e-01
13                                     2.7433938617544018e-01
14                                     2.7594171917620725e-01
15                                     1.4267906202039593e-01
16                                     1.4265441760714914e-01
17                                     6.5094606118213960e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8692476431206284e+00
1                                      3.9103925098800687e+00
2                                      3.5842176911778054e+00
3                                      3.9034101099937200e+00
4                                      3.8664865182637485e+00
5                                      3.8820539583690241e+00
6                                      9.6515199979106958e-01
7                                      9.6407697581563090e-01
8                                      9.6997112044330891e-01
9                                      9.6795432909540724e-01
10                                     9.6509833408380064e-01
11                                     3.7631486012535937e+00
12                                     3.3411425998159903e+00
13                                     9.3076559833798489e-01
14                                     9.3048222129982228e-01
15                                     9.7045450847270587e-01
16                                     1.0124163174061365e+00
17                                     7.0150786837243828e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8692476431206959e+00
1                                      3.9103925098799452e+00
2                                      3.5842176911779164e+00
3                                      3.9034101099937732e+00
4                                      3.8664865182638612e+00
5                                      3.8820539583691733e+00
6                                      9.6515199979107413e-01
7                                      9.6407697581563101e-01
8                                      9.6997112044322931e-01
9                                      9.6795432909539081e-01
10                                     9.6509833408382439e-01
11                                     3.7631486012536026e+00
12                                     3.3411425998160365e+00
13                                     9.3076559833798300e-01
14                                     9.3048222129983005e-01
15                                     9.7045450847273107e-01
16                                     1.0124163174061414e+00
17                                     7.0150786837237433e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 651
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670692173650511e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 651
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670692173650511e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9004687580515053e+01
   &eCorr [&Type "Double"]      -3.8592859306885972e+00
   &eXC [&Type "Double"]      -9.2863973511203653e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 651
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034871099999999e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3131492686499996e+02
$End
$SCF_Timings
   &GeometryIndex 651
   &TOTAL [&Type "Double"]       1.6157003000000000e+01
   &PREP [&Type "Double"]       5.7776030000000000e+00
   &FOCK [&Type "Double"]       1.4029679000000003e+01
   &DENS [&Type "Double"]       1.3940299999999795e-01
   &ETOT [&Type "Double"]       7.7261000000000912e-02
   &POP [&Type "Double"]       5.0101680000000002e+00
   &TRAFO [&Type "Double"]       1.0194199999999931e-01
   &DIIS [&Type "Double"]       4.1442300000000021e-01
   &SOSCF [&Type "Double"]       1.6646799999999828e-01
   &XC [&Type "Double"]       5.4639550000000021e+00
   &FOCKSTART [&Type "Double"]       3.3257000000005199e-02
   &SOLV [&Type "Double"]       8.6317200000000227e-01
   &SOLV_INIT [&Type "Double"]       1.2978399999999990e-01
   &INT_BF [&Type "Double"]       9.1558999999962865e-02
   &INT_DENS [&Type "Double"]       9.0197000000023841e-02
   &INT_DENSIO [&Type "Double"]       4.8629951180000007e+03
   &INT_FUNC [&Type "Double"]       8.9010000000033784e-03
   &INT_POT [&Type "Double"]       8.4612000000044318e-02
   &INT_POTIO [&Type "Double"]       4.6379999999901500e-03
   &INT_SUM [&Type "Double"]       4.3969999999973197e-03
   &SPLITRIJ [&Type "Double"]       7.9010700000000611e-01
   &COSX [&Type "Double"]       7.5775879999999978e+00
$End
$VdW_Correction
   &GeometryIndex 651
   &vdW [&Type "Double"]      -3.3685884046582140e-02
$End
$Single_Point_Data
   &GeometryIndex 651
   &FinalEnergy [&Type "Double"]      -1.9671029032490978e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 651
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.3733697804043288e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5118653583508250e-05
1                                     -2.5100422122773083e-05
2                                      1.0138494142488053e-05
3                                      1.7440642949261942e-05
4                                      6.0971070365080417e-05
5                                     -6.8921367566983496e-05
6                                      2.5622931366156522e-04
7                                     -2.7785305987707731e-04
8                                      1.0000846123548677e-04
9                                     -1.7969902898466581e-04
10                                    -2.1740570652266453e-05
11                                     7.7969971997163731e-05
12                                     4.0077567332639434e-05
13                                     2.0877363811746012e-05
14                                    -1.1393601477314682e-05
15                                    -2.2717542358798178e-05
16                                     2.3678193509768389e-05
17                                    -1.6890166948113167e-05
18                                     2.2488229788737387e-06
19                                     1.6683584525001294e-06
20                                    -1.0918342103758509e-05
21                                    -9.1296616911849988e-07
22                                    -5.1378831702326945e-06
23                                    -1.1661736607262134e-05
24                                    -6.7777535761923526e-07
25                                     1.4493624492296388e-06
26                                     1.2132749994106572e-06
27                                     9.5693750591857650e-06
28                                     2.1507450162400828e-05
29                                    -2.9833298311443944e-05
30                                     8.8603635388349064e-07
31                                    -3.1717848809943456e-06
32                                    -9.0707285486920709e-06
33                                     2.9457062048846822e-01
34                                    -3.2866813394034394e-01
35                                    -8.9776198832747470e-02
36                                     1.1394504635753831e-05
37                                    -1.3920890788915718e-04
38                                    -4.3505009366545013e-05
39                                     3.4212783214424946e-05
40                                     1.9865678735020540e-05
41                                     1.3736998583563961e-06
42                                    -7.7209334749092336e-05
43                                    -9.0968975327728168e-07
44                                     3.3660291674574494e-05
45                                     2.3769115514412422e-04
46                                    -1.1354772496146951e-04
47                                    -1.7078449989147294e-04
48                                    -2.9492374080624123e-01
49                                     3.2905940801062439e-01
50                                     8.9908939940857649e-02
51                                     4.9705058190945917e-05
52                                     4.5378091071772843e-05
53                                     1.5873414990291536e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 652
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.598825331473    4.170118416214    3.893187051264
              C     -3.298303355497    5.133449842090    3.069612950595
              C     -1.073474514265    3.760697804312    3.410149400646
              C     -1.188822199514    1.399711168438    4.578934308990
              C     -3.488486407824    0.429286773495    5.401444325833
              C     -5.696568881303    1.815701871889    5.062579697813
              H     -7.315275981133    5.247350130290    3.612308097705
              H     -7.488775015401    1.059973600203    5.696564356326
              H     -3.228821174806    6.959368481734    2.143004744539
              H      0.527670318519    0.311600996886    4.839818440084
              H     -3.558348818095   -1.408344779481    6.298011152343
              C      1.441175304013    4.817375559092    2.594672739021
              N      2.584052042462    6.462395993704    4.612334361521
              H      2.744141444701    5.432696843242    6.230983797017
              H      1.362210207010    7.886847473666    5.028927418404
              H      1.203664003246    6.008355371689    0.931579511576
              H      2.436408062072    3.706964964626    2.293608987709
              Cu     5.868274258849    7.925272085924    3.837267296933
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 652
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2580713472823390e-01
1                                     -2.1192090914972272e-01
2                                      1.3827905340722690e-01
3                                     -2.0340273649190621e-01
4                                     -1.2609402639160372e-01
5                                     -1.3602107106600592e-01
6                                      1.4242636501098127e-01
7                                      1.4441084046165709e-01
8                                      1.3642563287234477e-01
9                                      1.3712129430235875e-01
10                                     1.4231453521504145e-01
11                                    -9.1589635524720769e-02
12                                    -4.3256405113484853e-01
13                                     2.7432378400900082e-01
14                                     2.7593981008485313e-01
15                                     1.4274335962169982e-01
16                                     1.4250965874020127e-01
17                                     6.5090523076208484e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 652
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3492445186027169e-01
1                                     -1.1137737851358231e-01
2                                     -1.4170203208288612e-01
3                                     -1.0964504746517356e-01
4                                     -1.3509994672254955e-01
5                                     -1.3440483603017928e-01
6                                      1.5051309864712581e-01
7                                      1.5042755538863017e-01
8                                      1.5254806032169221e-01
9                                      1.5337424714921177e-01
10                                     1.5049581681210178e-01
11                                    -1.5802684526333355e-01
12                                    -2.5004131177794875e-03
13                                     1.9790424290823738e-01
14                                     1.9777448466335901e-01
15                                     1.6240563614950232e-01
16                                     3.8231502100591119e-02
17                                     5.7400630691569532e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 652
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4107217423990650e+00
1                                      1.3839548068521805e+00
2                                      9.7372498057218448e-01
3                                      1.3372298025367555e+00
4                                      9.7776438546237532e-01
5                                      1.3466696697864411e+00
6                                      9.0113163312844724e-01
7                                      1.4028140978638846e+00
8                                      9.7832457476979218e-01
9                                      1.3894350380796336e+00
10                                     9.7324383757438981e-01
11                                     9.6775086206658412e-01
12                                     8.2806678768403241e-01
13                                     9.7558080938716107e-01
14                                     1.0390470614024661e+00
15                                     9.1029667633586397e-01
16                                     9.1309917576228572e-01
17                                     6.5241169490076578e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1258071347282330e+00
1                                      6.2119209091497209e+00
2                                      5.8617209465927749e+00
3                                      6.2034027364919062e+00
4                                      6.1260940263916011e+00
5                                      6.1360210710660041e+00
6                                      8.5757363498901840e-01
7                                      8.5558915953834269e-01
8                                      8.6357436712765501e-01
9                                      8.6287870569764058e-01
10                                     8.5768546478495900e-01
11                                     6.0915896355247217e+00
12                                     7.4325640511348485e+00
13                                     7.2567621599099907e-01
14                                     7.2406018991514698e-01
15                                     8.5725664037830018e-01
16                                     8.5749034125979828e-01
17                                     2.8349094769237915e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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2                                      6.0000000000000000e+00
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7                                      1.0000000000000000e+00
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12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2580713472823302e-01
1                                     -2.1192090914972095e-01
2                                      1.3827905340722513e-01
3                                     -2.0340273649190621e-01
4                                     -1.2609402639160106e-01
5                                     -1.3602107106600414e-01
6                                      1.4242636501098160e-01
7                                      1.4441084046165731e-01
8                                      1.3642563287234499e-01
9                                      1.3712129430235942e-01
10                                     1.4231453521504100e-01
11                                    -9.1589635524721658e-02
12                                    -4.3256405113484853e-01
13                                     2.7432378400900093e-01
14                                     2.7593981008485302e-01
15                                     1.4274335962169982e-01
16                                     1.4250965874020172e-01
17                                     6.5090523076208484e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8692899893334420e+00
1                                      3.9104217938548533e+00
2                                      3.5838298476603807e+00
3                                      3.9036537978893850e+00
4                                      3.8665981533656062e+00
5                                      3.8820664522277326e+00
6                                      9.6515125020831272e-01
7                                      9.6407763240104449e-01
8                                      9.6998265036825881e-01
9                                      9.6795315665594017e-01
10                                     9.6509962907247193e-01
11                                     3.7630153084725517e+00
12                                     3.3412211320117429e+00
13                                     9.3078358621451618e-01
14                                     9.3048471159540136e-01
15                                     9.7041863855428134e-01
16                                     1.0124576340557316e+00
17                                     7.0159482570981879e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8692899893333417e+00
1                                      3.9104217938546455e+00
2                                      3.5838298476602128e+00
3                                      3.9036537978893051e+00
4                                      3.8665981533655911e+00
5                                      3.8820664522275887e+00
6                                      9.6515125020830472e-01
7                                      9.6407763240099775e-01
8                                      9.6998265036819364e-01
9                                      9.6795315665594817e-01
10                                     9.6509962907244951e-01
11                                     3.7630153084725224e+00
12                                     3.3412211320117411e+00
13                                     9.3078358621452173e-01
14                                     9.3048471159541768e-01
15                                     9.7041863855428978e-01
16                                     1.0124576340557487e+00
17                                     7.0159482570982590e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 652
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670692403522826e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 652
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670692403522826e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9004666004120793e+01
   &eCorr [&Type "Double"]      -3.8592879807604805e+00
   &eXC [&Type "Double"]      -9.2863953984881277e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 652
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034833800000000e-01
   &NPoints [&Type "Integer"] 1686
   &SurfaceArea [&Type "Double"]       6.3124359240100000e+02
$End
$SCF_Timings
   &GeometryIndex 652
   &TOTAL [&Type "Double"]       1.1263114000000000e+01
   &PREP [&Type "Double"]       3.7340170000000001e+00
   &FOCK [&Type "Double"]       9.4991659999999971e+00
   &DENS [&Type "Double"]       1.1976399999999821e-01
   &ETOT [&Type "Double"]       6.7200000000004145e-02
   &POP [&Type "Double"]       4.6183410000000009e+00
   &TRAFO [&Type "Double"]       9.6604000000001022e-02
   &DIIS [&Type "Double"]       6.4307999999999588e-02
   &SOSCF [&Type "Double"]       3.3453999999999873e-01
   &XC [&Type "Double"]       1.8211900000000005e+00
   &FOCKSTART [&Type "Double"]       3.5290000000002930e-02
   &SOLV [&Type "Double"]       8.0635299999999877e-01
   &SOLV_INIT [&Type "Double"]       1.4133899999999988e-01
   &INT_BF [&Type "Double"]       7.9841999999996638e-02
   &INT_DENS [&Type "Double"]       8.0613999999997965e-02
   &INT_DENSIO [&Type "Double"]       2.9974647919999998e+03
   &INT_FUNC [&Type "Double"]       7.6409999999871303e-03
   &INT_POT [&Type "Double"]       7.3617000000007593e-02
   &INT_POTIO [&Type "Double"]       3.2250000000049184e-03
   &INT_SUM [&Type "Double"]       2.6890000000001635e-03
   &SPLITRIJ [&Type "Double"]       1.4320560000000029e+00
   &COSX [&Type "Double"]       5.9359579999999967e+00
$End
$VdW_Correction
   &GeometryIndex 652
   &vdW [&Type "Double"]      -3.3686668852355342e-02
$End
$Single_Point_Data
   &GeometryIndex 652
   &FinalEnergy [&Type "Double"]      -1.9671029270211350e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 652
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7244352227130797e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7620558421424654e+01
1                                      1.5145283831496995e+01
2                                     -8.5774203444418817e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4422018382285913e+01
1                                     -1.3241646344177493e+01
2                                      9.8783301446993699e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1985400391387415e+00
1                                      1.9036374873195019e+00
2                                      1.3009098002574881e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 653
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.597378126001    4.169504487379    3.892181825444
              C     -3.296535430355    5.132047129991    3.068580966943
              C     -1.072062363735    3.758893867732    3.409824407078
              C     -1.188092814674    1.398305358837    4.579346163606
              C     -3.488079237740    0.428669212302    5.401885298323
              C     -5.695803010718    1.815482231650    5.062311370336
              H     -7.313547931448    5.247039971157    3.610751656230
              H     -7.488259276411    1.060366034378    5.696318544474
              H     -3.226522458981    6.957655166473    2.141400506501
              H      0.528118798009    0.309885049014    4.840784975134
              H     -3.558471469850   -1.408661204534    6.299028058079
              C      1.442928568013    4.814736375365    2.594317326248
              N      2.585936813515    6.460136750408    4.611594689012
              H      2.745593661030    5.430915717927    6.230591058868
              H      1.364370569164    7.885000543763    5.027586219577
              H      1.205892159960    6.005241666467    0.930816462059
              H      2.413217253189    3.731590038602    2.301207553056
              Cu     5.870588258593    7.922014201102    3.836461557353
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 653
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2576815774929528e-01
1                                     -2.1209840360497445e-01
2                                      1.3672877507200987e-01
3                                     -2.0243044991529136e-01
4                                     -1.2595646171722130e-01
5                                     -1.3606675408453306e-01
6                                      1.4244540599191879e-01
7                                      1.4440565125189253e-01
8                                      1.3644844368365538e-01
9                                      1.3716419679135439e-01
10                                     1.4231115415298046e-01
11                                    -8.3775391935825283e-02
12                                    -4.3348118045552830e-01
13                                     2.7431931064388559e-01
14                                     2.7599779381380607e-01
15                                     1.4220853046424198e-01
16                                     1.3667158424970260e-01
17                                     6.5087595334743398e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 653
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3491259329183070e-01
1                                     -1.1126677515681926e-01
2                                     -1.3967029055511571e-01
3                                     -1.0945080209347058e-01
4                                     -1.3508903006302031e-01
5                                     -1.3439888660261978e-01
6                                      1.5051160834381261e-01
7                                      1.5042794676467408e-01
8                                      1.5254507007844142e-01
9                                      1.5341688358878403e-01
10                                     1.5049857969761349e-01
11                                    -1.5095528630943456e-01
12                                    -1.0817459083325431e-03
13                                     1.9796619791670544e-01
14                                     1.9790181544631413e-01
15                                     1.6363815319484465e-01
16                                     2.5605292223254472e-02
17                                     5.7431386272641305e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 653
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4105741265749354e+00
1                                      1.3839333824746465e+00
2                                      9.7374352811994891e-01
3                                      1.3379032688261281e+00
4                                      9.7775752082562384e-01
5                                      1.3466659814671222e+00
6                                      9.0111546729997571e-01
7                                      1.4025076862489221e+00
8                                      9.7844293804040483e-01
9                                      1.3894657764471920e+00
10                                     9.7326165700494605e-01
11                                     9.6777400147549741e-01
12                                     8.2464723399803663e-01
13                                     9.7517060029220615e-01
14                                     1.0488796827791578e+00
15                                     9.1029871137459695e-01
16                                     9.1323988286346558e-01
17                                     6.5264713395733587e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1257681577493006e+00
1                                      6.2120984036049727e+00
2                                      5.8632712249279884e+00
3                                      6.2024304499152860e+00
4                                      6.1259564617172204e+00
5                                      6.1360667540845331e+00
6                                      8.5755459400808043e-01
7                                      8.5559434874810703e-01
8                                      8.6355155631634495e-01
9                                      8.6283580320864561e-01
10                                     8.5768884584701988e-01
11                                     6.0837753919358253e+00
12                                     7.4334811804555283e+00
13                                     7.2568068935611418e-01
14                                     7.2400220618619415e-01
15                                     8.5779146953575802e-01
16                                     8.6332841575029740e-01
17                                     2.8349124046652562e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2576815774930061e-01
1                                     -2.1209840360497267e-01
2                                      1.3672877507201164e-01
3                                     -2.0243044991528603e-01
4                                     -1.2595646171722041e-01
5                                     -1.3606675408453306e-01
6                                      1.4244540599191957e-01
7                                      1.4440565125189297e-01
8                                      1.3644844368365505e-01
9                                      1.3716419679135439e-01
10                                     1.4231115415298012e-01
11                                    -8.3775391935825283e-02
12                                    -4.3348118045552830e-01
13                                     2.7431931064388582e-01
14                                     2.7599779381380585e-01
15                                     1.4220853046424198e-01
16                                     1.3667158424970260e-01
17                                     6.5087595334743753e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8690729048027634e+00
1                                      3.9104773119078899e+00
2                                      3.5833364733400792e+00
3                                      3.9014941917742627e+00
4                                      3.8661346115983894e+00
5                                      3.8821828534601259e+00
6                                      9.6514886995170290e-01
7                                      9.6407869098635879e-01
8                                      9.6994418569493468e-01
9                                      9.6792637450007191e-01
10                                     9.6509934170868072e-01
11                                     3.7670228414273073e+00
12                                     3.3393047773689428e+00
13                                     9.3077286962914674e-01
14                                     9.3050682647140792e-01
15                                     9.7023370209523019e-01
16                                     1.0202616622277734e+00
17                                     7.0161439496231282e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8690729048026675e+00
1                                      3.9104773119077931e+00
2                                      3.5833364733401156e+00
3                                      3.9014941917742103e+00
4                                      3.8661346115983504e+00
5                                      3.8821828534600291e+00
6                                      9.6514886995173088e-01
7                                      9.6407869098634380e-01
8                                      9.6994418569491248e-01
9                                      9.6792637450004115e-01
10                                     9.6509934170870249e-01
11                                     3.7670228414272158e+00
12                                     3.3393047773689624e+00
13                                     9.3077286962915851e-01
14                                     9.3050682647139160e-01
15                                     9.7023370209520943e-01
16                                     1.0202616622277403e+00
17                                     7.0161439496237676e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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8                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.595970937630    4.170452433420    3.899599450769
              C     -3.295850563318    5.134312819676    3.075819570586
              C     -1.072047315300    3.758962195590    3.410406557883
              C     -1.187469643045    1.394930226308    4.573150420396
              C     -3.487045634108    0.423767369577    5.395574401777
              C     -5.694250870742    1.812860764887    5.062806391899
              H     -7.311994532728    5.249649240002    3.623748544988
              H     -7.486404356782    1.057008685347    5.696811500625
              H     -3.226096718284    6.962574379916    2.153774645373
              H      0.528436689691    0.305014654063    4.830213160729
              H     -3.557369617742   -1.416084542364    6.287546684236
              C      1.444937205628    4.811003959936    2.596150398762
              N      2.580080017134    6.470951730093    4.606708026727
              H      2.716328251667    5.458277486828    6.238279388517
              H      1.366196241284    7.909850929572    4.995022608811
              H      1.210247364309    5.992338901796    0.926230599490
              H      2.416700561166    3.725701431169    2.316197080423
              Cu     5.883467820362    7.897249932195    3.846949206331
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 656
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2555929528075449e-01
1                                     -2.1281710503488682e-01
2                                      1.3742574908827532e-01
3                                     -2.0214379755739031e-01
4                                     -1.2608202073195951e-01
5                                     -1.3617893814160453e-01
6                                      1.4246158415855115e-01
7                                      1.4441215469946722e-01
8                                      1.3645280750644773e-01
9                                      1.3713532062593936e-01
10                                     1.4231823262196297e-01
11                                    -8.3374450121806554e-02
12                                    -4.3365542734114637e-01
13                                     2.7427841871215342e-01
14                                     2.7603402573144231e-01
15                                     1.4253233577336699e-01
16                                     1.3600265027412783e-01
17                                     6.5075775501761868e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 656
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3487763605196879e-01
1                                     -1.1130007681430598e-01
2                                     -1.3971178316223032e-01
3                                     -1.0938285859201979e-01
4                                     -1.3510218795289841e-01
5                                     -1.3443068033908556e-01
6                                      1.5051708372018024e-01
7                                      1.5042799546179564e-01
8                                      1.5255211589035433e-01
9                                      1.5343176376728007e-01
10                                     1.5048708303156100e-01
11                                    -1.5069381388925596e-01
12                                    -1.1645349726903120e-03
13                                     1.9796415302190296e-01
14                                     1.9780365027002556e-01
15                                     1.6360228182306469e-01
16                                     2.5588793020439482e-02
17                                     5.7428865176770216e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 656
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4110362527945797e+00
1                                      1.3836972525657107e+00
2                                      9.7371410855314833e-01
3                                      1.3373626783971884e+00
4                                      9.7781952281504070e-01
5                                      1.3472791194778719e+00
6                                      9.0033240518074942e-01
7                                      1.4023984210458544e+00
8                                      9.7835439056295648e-01
9                                      1.3898445687703482e+00
10                                     9.7321261186959096e-01
11                                     9.6773680971818699e-01
12                                     8.2440376276281357e-01
13                                     9.7510526908919704e-01
14                                     1.0492286590710682e+00
15                                     9.1030114514748772e-01
16                                     9.1325479929782172e-01
17                                     6.5294306599918439e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1255592952807554e+00
1                                      6.2128171050348850e+00
2                                      5.8625742509117256e+00
3                                      6.2021437975573921e+00
4                                      6.1260820207319622e+00
5                                      6.1361789381416081e+00
6                                      8.5753841584144874e-01
7                                      8.5558784530053278e-01
8                                      8.6354719249355183e-01
9                                      8.6286467937406064e-01
10                                     8.5768176737803747e-01
11                                     6.0833744501218083e+00
12                                     7.4336554273411481e+00
13                                     7.2572158128784692e-01
14                                     7.2396597426855758e-01
15                                     8.5746766422663268e-01
16                                     8.6399734972587194e-01
17                                     2.8349242244982385e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2555929528075538e-01
1                                     -2.1281710503488505e-01
2                                      1.3742574908827443e-01
3                                     -2.0214379755739209e-01
4                                     -1.2608202073196217e-01
5                                     -1.3617893814160809e-01
6                                      1.4246158415855126e-01
7                                      1.4441215469946722e-01
8                                      1.3645280750644817e-01
9                                      1.3713532062593936e-01
10                                     1.4231823262196253e-01
11                                    -8.3374450121808330e-02
12                                    -4.3365542734114815e-01
13                                     2.7427841871215308e-01
14                                     2.7603402573144242e-01
15                                     1.4253233577336732e-01
16                                     1.3600265027412806e-01
17                                     6.5075775501761512e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8692473016611242e+00
1                                      3.9105242873873163e+00
2                                      3.5819876828425850e+00
3                                      3.9023363762664900e+00
4                                      3.8664249159453057e+00
5                                      3.8822448267503944e+00
6                                      9.6513830619309604e-01
7                                      9.6408200588335458e-01
8                                      9.7000263828071565e-01
9                                      9.6790543170513255e-01
10                                     9.6510290497221285e-01
11                                     3.7664677980128634e+00
12                                     3.3394350511913728e+00
13                                     9.3083768250752363e-01
14                                     9.3045827817142723e-01
15                                     9.7009379776720994e-01
16                                     1.0204196506590060e+00
17                                     7.0187100230215549e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8692473016612734e+00
1                                      3.9105242873875401e+00
2                                      3.5819876828426178e+00
3                                      3.9023363762666161e+00
4                                      3.8664249159453794e+00
5                                      3.8822448267504859e+00
6                                      9.6513830619308105e-01
7                                      9.6408200588335657e-01
8                                      9.7000263828077393e-01
9                                      9.6790543170512011e-01
10                                     9.6510290497222739e-01
11                                     3.7664677980127310e+00
12                                     3.3394350511912965e+00
13                                     9.3083768250751187e-01
14                                     9.3045827817141558e-01
15                                     9.7009379776718108e-01
16                                     1.0204196506590184e+00
17                                     7.0187100230201338e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 656
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670509203032520e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 656
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670509203032520e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9013482508467931e+01
   &eCorr [&Type "Double"]      -3.8596677444980272e+00
   &eXC [&Type "Double"]      -9.2873150252965956e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 656
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034960699999999e-01
   &NPoints [&Type "Integer"] 1690
   &SurfaceArea [&Type "Double"]       6.3086768512699996e+02
$End
$SCF_Timings
   &GeometryIndex 656
   &TOTAL [&Type "Double"]       1.1076149000000001e+01
   &PREP [&Type "Double"]       5.9725779999999995e+00
   &FOCK [&Type "Double"]       8.3566809999999982e+00
   &DENS [&Type "Double"]       9.5361999999997948e-02
   &ETOT [&Type "Double"]       4.5377399999999923e-01
   &POP [&Type "Double"]       3.5552970000000030e+00
   &TRAFO [&Type "Double"]       5.4406000000000176e-02
   &DIIS [&Type "Double"]       7.0545000000000968e-02
   &SOSCF [&Type "Double"]       8.5191299999999792e-01
   &XC [&Type "Double"]       2.8846849999999993e+00
   &FOCKSTART [&Type "Double"]       3.0612999999998891e-02
   &SOLV [&Type "Double"]       7.0113800000000026e-01
   &SOLV_INIT [&Type "Double"]       1.4102499999999996e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.2647999999995179e-02
   &INT_DENS [&Type "Double"]       8.1136999999998238e-02
   &INT_DENSIO [&Type "Double"]       2.6209477439999996e+03
   &INT_FUNC [&Type "Double"]       8.1479999999789499e-03
   &INT_POT [&Type "Double"]       8.8715999999992690e-02
   &INT_POTIO [&Type "Double"]       2.5350000000035067e-03
   &INT_SUM [&Type "Double"]       2.4509999999988707e-03
   &SPLITRIJ [&Type "Double"]       6.3978200000000029e-01
   &COSX [&Type "Double"]       4.8040170000000009e+00
$End
$VdW_Correction
   &GeometryIndex 656
   &vdW [&Type "Double"]      -3.3696337957681913e-02
$End
$Single_Point_Data
   &GeometryIndex 656
   &FinalEnergy [&Type "Double"]      -1.9670846166412098e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 656
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7237519828346741e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7686361926080941e+01
1                                      1.5028606037736267e+01
2                                     -8.2135676195538976e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4487886482539146e+01
1                                     -1.3126238922906817e+01
2                                      9.5205881680057125e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1984754435417955e+00
1                                      1.9023671148294508e+00
2                                      1.3070205484518149e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 657
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.594521973382    4.169836443586    3.898598121535
              C     -3.294077706021    5.132908044818    3.074799685863
              C     -1.070631348531    3.757154504388    3.410102490213
              C     -1.186740692662    1.393518752146    4.573583722962
              C     -3.486642079518    0.423144124548    5.396028650357
              C     -5.693487505819    1.812637213196    5.062542530961
              H     -7.310263860604    5.249338547977    3.622189157260
              H     -7.485893484340    1.057397224609    5.696563641039
              H     -3.223789689093    6.960860395858    2.152182061059
              H      0.528883829539    0.303291933844    4.831207915941
              H     -3.557499124505   -1.416408011463    6.288577247046
              C      1.446696069478    4.808360843541    2.595826883219
              N      2.581967340300    6.468688036535    4.605998726787
              H      2.717779365941    5.456501468401    6.237909202604
              H      1.368364502048    7.907988748654    4.993703724185
              H      1.212485867084    5.989218460843    0.925502006672
              H      2.393487517218    3.750397833534    2.323472976922
              Cu     5.885776934427    7.893988032997    3.846199893696
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 657
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2553191580626422e-01
1                                     -2.1297926254377231e-01
2                                      1.3576491986993844e-01
3                                     -2.0106920078203583e-01
4                                     -1.2583984738455367e-01
5                                     -1.3625655241926804e-01
6                                      1.4247464162883006e-01
7                                      1.4440604641318755e-01
8                                      1.3649684396546591e-01
9                                      1.3716228305464784e-01
10                                     1.4232771302300096e-01
11                                    -7.3796804894209700e-02
12                                    -4.3460957626383845e-01
13                                     2.7428736008291099e-01
14                                     2.7609106930135141e-01
15                                     1.4197903957888625e-01
16                                     1.2835159085960601e-01
17                                     6.5074165231605008e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 657
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3486150769153760e-01
1                                     -1.1118902768276495e-01
2                                     -1.3762855831265064e-01
3                                     -1.0917088476982340e-01
4                                     -1.3507976766508101e-01
5                                     -1.3441516824997191e-01
6                                      1.5051621510974489e-01
7                                      1.5042756216414854e-01
8                                      1.5255124167032719e-01
9                                      1.5347464582741610e-01
10                                     1.5048902068024272e-01
11                                    -1.4309780678203676e-01
12                                     3.2209865123977721e-04
13                                     1.9803062889116085e-01
14                                     1.9793238615090691e-01
15                                     1.6490323378104066e-01
16                                     1.2190396021436678e-02
17                                     5.7460529220612599e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 657
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4108719391405764e+00
1                                      1.3836685826455664e+00
2                                      9.7374175923042006e-01
3                                      1.3381130111508843e+00
4                                      9.7778782360376881e-01
5                                      1.3472334753371191e+00
6                                      9.0050656923956995e-01
7                                      1.4021618583220237e+00
8                                      9.7848906668711355e-01
9                                      1.3899120098605680e+00
10                                     9.7319692631272525e-01
11                                     9.6775917508824871e-01
12                                     8.2068448736646582e-01
13                                     9.7472589873602622e-01
14                                     1.0605787841758623e+00
15                                     9.1030241690963465e-01
16                                     9.1338016911798325e-01
17                                     6.5317677034068899e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1255319158062624e+00
1                                      6.2129792625437723e+00
2                                      5.8642350801300651e+00
3                                      6.2010692007820376e+00
4                                      6.1258398473845537e+00
5                                      6.1362565524192707e+00
6                                      8.5752535837117061e-01
7                                      8.5559395358681289e-01
8                                      8.6350315603453420e-01
9                                      8.6283771694535227e-01
10                                     8.5767228697699904e-01
11                                     6.0737968048942088e+00
12                                     7.4346095762638376e+00
13                                     7.2571263991708856e-01
14                                     7.2390893069864803e-01
15                                     8.5802096042111420e-01
16                                     8.7164840914039421e-01
17                                     2.8349258347683950e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      6.0000000000000000e+00
2                                      6.0000000000000000e+00
3                                      6.0000000000000000e+00
4                                      6.0000000000000000e+00
5                                      6.0000000000000000e+00
6                                      1.0000000000000000e+00
7                                      1.0000000000000000e+00
8                                      1.0000000000000000e+00
9                                      1.0000000000000000e+00
10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
12                                     7.0000000000000000e+00
13                                     1.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2553191580626244e-01
1                                     -2.1297926254377231e-01
2                                      1.3576491986993489e-01
3                                     -2.0106920078203760e-01
4                                     -1.2583984738455367e-01
5                                     -1.3625655241927070e-01
6                                      1.4247464162882939e-01
7                                      1.4440604641318711e-01
8                                      1.3649684396546580e-01
9                                      1.3716228305464773e-01
10                                     1.4232771302300096e-01
11                                    -7.3796804894208812e-02
12                                    -4.3460957626383756e-01
13                                     2.7428736008291144e-01
14                                     2.7609106930135197e-01
15                                     1.4197903957888580e-01
16                                     1.2835159085960579e-01
17                                     6.5074165231605008e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8690257008052500e+00
1                                      3.9105671758279072e+00
2                                      3.5815137872638623e+00
3                                      3.9000187649419962e+00
4                                      3.8659861566036362e+00
5                                      3.8824027239474361e+00
6                                      9.6514036066067732e-01
7                                      9.6408550216024691e-01
8                                      9.6994291987567749e-01
9                                      9.6790953444530958e-01
10                                     9.6509358781790222e-01
11                                     3.7716951274583144e+00
12                                     3.3373571254206063e+00
13                                     9.3081165070133531e-01
14                                     9.3048097697314858e-01
15                                     9.6987134541136688e-01
16                                     1.0294999572725374e+00
17                                     7.0187747222404795e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8690257008052953e+00
1                                      3.9105671758280200e+00
2                                      3.5815137872637051e+00
3                                      3.9000187649420921e+00
4                                      3.8659861566036060e+00
5                                      3.8824027239474459e+00
6                                      9.6514036066065867e-01
7                                      9.6408550216023792e-01
8                                      9.6994291987567705e-01
9                                      9.6790953444535766e-01
10                                     9.6509358781789523e-01
11                                     3.7716951274581669e+00
12                                     3.3373571254206844e+00
13                                     9.3081165070133687e-01
14                                     9.3048097697316456e-01
15                                     9.6987134541136877e-01
16                                     1.0294999572724730e+00
17                                     7.0187747222423269e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      0.0000000000000000e+00
7                                      0.0000000000000000e+00
8                                      0.0000000000000000e+00
9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 657
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670299457251672e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 657
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670299457251672e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9022407918892810e+01
   &eCorr [&Type "Double"]      -3.8600462690124449e+00
   &eXC [&Type "Double"]      -9.2882454187905253e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 657
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035081300000000e-01
   &NPoints [&Type "Integer"] 1690
   &SurfaceArea [&Type "Double"]       6.3082333621999999e+02
$End
$SCF_Timings
   &GeometryIndex 657
   &TOTAL [&Type "Double"]       1.7453476999999999e+01
   &PREP [&Type "Double"]       4.0784979999999997e+00
   &FOCK [&Type "Double"]       1.4193805000000003e+01
   &DENS [&Type "Double"]       2.1225100000000197e-01
   &ETOT [&Type "Double"]       1.1153599999999653e-01
   &POP [&Type "Double"]       3.5859950000000005e+00
   &TRAFO [&Type "Double"]       9.9993999999999694e-02
   &DIIS [&Type "Double"]       5.1516699999999993e-01
   &SOSCF [&Type "Double"]       4.3593799999999749e-01
   &XC [&Type "Double"]       3.2630429999999979e+00
   &FOCKSTART [&Type "Double"]       4.9338999999999800e-02
   &SOLV [&Type "Double"]       1.2674889999999976e+00
   &SOLV_INIT [&Type "Double"]       1.1734800000000023e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       1.3946699999997403e-01
   &INT_DENS [&Type "Double"]       1.3349200000001282e-01
   &INT_DENSIO [&Type "Double"]       5.8939582809999993e+03
   &INT_FUNC [&Type "Double"]       1.2881000000007248e-02
   &INT_POT [&Type "Double"]       1.0456200000004490e-01
   &INT_POTIO [&Type "Double"]       6.1099999999942867e-03
   &INT_SUM [&Type "Double"]       2.7870000000032036e-03
   &SPLITRIJ [&Type "Double"]       1.1507929999999957e+00
   &COSX [&Type "Double"]       9.6146810000000045e+00
$End
$VdW_Correction
   &GeometryIndex 657
   &vdW [&Type "Double"]      -3.3704537543543259e-02
$End
$Single_Point_Data
   &GeometryIndex 657
   &FinalEnergy [&Type "Double"]      -1.9670636502627108e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 657
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.3993139696417007e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -5.7581862087206651e-06
1                                     -1.2704585828217485e-05
2                                     -1.3862306456718560e-07
3                                      5.0103987250844787e-06
4                                      1.7378232898642207e-06
5                                     -2.0739190038416731e-05
6                                     -3.1567183443645288e-05
7                                     -3.3290182762219097e-05
8                                      1.7390826385770572e-05
9                                     -4.1620820184990614e-05
10                                    -1.6861161006948185e-05
11                                     3.1301992500024268e-05
12                                     7.6949487190388331e-06
13                                    -5.6395992770489831e-09
14                                     6.6234671372309231e-06
15                                    -4.4345862457658455e-06
16                                     6.7621548230822117e-06
17                                    -1.0921569161310028e-05
18                                     9.3907758755171168e-07
19                                    -1.8310219844750212e-06
20                                    -7.9857305973781743e-06
21                                    -7.7124352618830648e-07
22                                    -6.4082090473256708e-06
23                                    -1.0620589930775430e-05
24                                     5.7632030752034010e-06
25                                     3.2393824262163325e-06
26                                    -2.4758769129248350e-06
27                                    -5.9304153962954785e-06
28                                     3.6824204718872034e-06
29                                    -5.3400758456482024e-06
30                                    -2.6358819702550493e-06
31                                    -4.9316392835069473e-06
32                                    -6.6707312834218271e-06
33                                     3.8898758549330315e-01
34                                    -4.3468600823852832e-01
35                                    -1.1183597493092158e-01
36                                     2.3063376938885628e-05
37                                     3.6140997895856540e-05
38                                     4.8161700545963363e-05
39                                     2.0847302676011911e-05
40                                     3.3928155711060492e-06
41                                    -2.0878675142691427e-07
42                                    -4.0272009390759868e-05
43                                     6.8945387393166318e-06
44                                     3.4139971229874390e-05
45                                     2.1888233286000534e-05
46                                     3.6594566954187600e-05
47                                    -7.2911160429634360e-05
48                                    -3.8896375788684895e-01
49                                     4.3464575423942620e-01
50                                     1.1182325275458563e-01
51                                     2.3956279363333030e-05
52                                     1.7841833749049612e-05
53                                     1.3116364379982785e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 658
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.594298219705    4.170010132419    3.899500637921
              C     -3.293906441277    5.133245803419    3.075794429472
              C     -1.070518525697    3.757248651538    3.410447359018
              C     -1.186568956246    1.393187490625    4.572953700453
              C     -3.486458129523    0.422560740302    5.395142300479
              C     -5.693253646309    1.812338912843    5.062516861792
              H     -7.310014693165    5.249715884212    3.623721659423
              H     -7.485622837651    1.056987237884    5.696503057018
              H     -3.223629933806    6.961507477328    2.153810340744
              H      0.529065553419    0.302815072173    4.830065364716
              H     -3.557302690159   -1.417307679799    6.287025809901
              C      1.446755412767    4.808007013372    2.596233915103
              N      2.581105289184    6.469873777956    4.605286193569
              H      2.714078336398    5.459727228593    6.238708381201
              H      1.368509690560    7.910825321141    4.989594500325
              H      1.213089908332    5.987379396935    0.925057075700
              H      2.393726608371    3.749828872420    2.325344633231
              Cu     5.887137236069    7.890871264650    3.847282418256
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 658
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2548789125397430e-01
1                                     -2.1312969398280757e-01
2                                      1.3587746689453262e-01
3                                     -2.0100936158757587e-01
4                                     -1.2592634977140627e-01
5                                     -1.3623633998251528e-01
6                                      1.4248283003330398e-01
7                                      1.4441532569300497e-01
8                                      1.3648591069757887e-01
9                                      1.3715675427859708e-01
10                                     1.4231085957900302e-01
11                                    -7.3725239169588619e-02
12                                    -4.3456781911401343e-01
13                                     2.7427801146367992e-01
14                                     2.7607762804903757e-01
15                                     1.4201654607500935e-01
16                                     1.2826515477895950e-01
17                                     6.5071620731938395e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 658
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3486487419390514e-01
1                                     -1.1117536493276070e-01
2                                     -1.3763206250725002e-01
3                                     -1.0915704347086841e-01
4                                     -1.3508309620745074e-01
5                                     -1.3442712025809467e-01
6                                      1.5051763167145915e-01
7                                      1.5042839472652059e-01
8                                      1.5255077934777483e-01
9                                      1.5348268257898223e-01
10                                     1.5048814022370771e-01
11                                    -1.4321015384013691e-01
12                                     3.9525981004917554e-04
13                                     1.9804423235148783e-01
14                                     1.9791645582759387e-01
15                                     1.6489200078637067e-01
16                                     1.2216952441455375e-02
17                                     5.7461718564532305e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 658
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4109421260976278e+00
1                                      1.3836561052149552e+00
2                                      9.7373319449850793e-01
3                                      1.3380030774267646e+00
4                                      9.7781943194165544e-01
5                                      1.3473566813885034e+00
6                                      9.0041924496613468e-01
7                                      1.4020857773205184e+00
8                                      9.7848275793208561e-01
9                                      1.3899165547021146e+00
10                                     9.7323287111535517e-01
11                                     9.6774557501941938e-01
12                                     8.2067593623650215e-01
13                                     9.7471272368231143e-01
14                                     1.0606464423541471e+00
15                                     9.1030162555050886e-01
16                                     9.1339424189753071e-01
17                                     6.5322041947223242e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1254878912539699e+00
1                                      6.2131296939828005e+00
2                                      5.8641225331054674e+00
3                                      6.2010093615875768e+00
4                                      6.1259263497714107e+00
5                                      6.1362363399825162e+00
6                                      8.5751716996669547e-01
7                                      8.5558467430699481e-01
8                                      8.6351408930242091e-01
9                                      8.6284324572140259e-01
10                                     8.5768914042099698e-01
11                                     6.0737252391695913e+00
12                                     7.4345678191140161e+00
13                                     7.2572198853631997e-01
14                                     7.2392237195096276e-01
15                                     8.5798345392499020e-01
16                                     8.7173484522103994e-01
17                                     2.8349283792680616e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2548789125396986e-01
1                                     -2.1312969398280046e-01
2                                      1.3587746689453262e-01
3                                     -2.0100936158757676e-01
4                                     -1.2592634977141071e-01
5                                     -1.3623633998251616e-01
6                                      1.4248283003330453e-01
7                                      1.4441532569300519e-01
8                                      1.3648591069757909e-01
9                                      1.3715675427859741e-01
10                                     1.4231085957900302e-01
11                                    -7.3725239169591283e-02
12                                    -4.3456781911401610e-01
13                                     2.7427801146368003e-01
14                                     2.7607762804903724e-01
15                                     1.4201654607500980e-01
16                                     1.2826515477896006e-01
17                                     6.5071620731938395e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8690559553058321e+00
1                                      3.9105925222838742e+00
2                                      3.5813244182136259e+00
3                                      3.9001039465292742e+00
4                                      3.8659635954517739e+00
5                                      3.8823753703391297e+00
6                                      9.6513658784251888e-01
7                                      9.6408053144904993e-01
8                                      9.6996273730018034e-01
9                                      9.6790677167337269e-01
10                                     9.6510358770539728e-01
11                                     3.7716217157077185e+00
12                                     3.3374035401137778e+00
13                                     9.3082177389451570e-01
14                                     9.3048630671792887e-01
15                                     9.6985770196974985e-01
16                                     1.0295216420507960e+00
17                                     7.0191659071205237e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8690559553060373e+00
1                                      3.9105925222836362e+00
2                                      3.5813244182136126e+00
3                                      3.9001039465290086e+00
4                                      3.8659635954516718e+00
5                                      3.8823753703392887e+00
6                                      9.6513658784257050e-01
7                                      9.6408053144909622e-01
8                                      9.6996273730010973e-01
9                                      9.6790677167332495e-01
10                                     9.6510358770539939e-01
11                                     3.7716217157076724e+00
12                                     3.3374035401137441e+00
13                                     9.3082177389451926e-01
14                                     9.3048630671792176e-01
15                                     9.6985770196973919e-01
16                                     1.0295216420507969e+00
17                                     7.0191659071200263e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 658
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670299456171513e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 658
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670299456171513e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9022564981265162e+01
   &eCorr [&Type "Double"]      -3.8600585289079721e+00
   &eXC [&Type "Double"]      -9.2882623510173133e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 658
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035302000000000e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3076661304000004e+02
$End
$SCF_Timings
   &GeometryIndex 658
   &TOTAL [&Type "Double"]       1.1249326999999999e+01
   &PREP [&Type "Double"]       4.2175300000000000e+00
   &FOCK [&Type "Double"]       8.6866009999999996e+00
   &DENS [&Type "Double"]       8.5261999999996618e-02
   &ETOT [&Type "Double"]       5.4089000000001164e-02
   &POP [&Type "Double"]       4.7657990000000012e+00
   &TRAFO [&Type "Double"]       6.0228999999999644e-02
   &DIIS [&Type "Double"]       7.5472000000000428e-02
   &SOSCF [&Type "Double"]       2.4949200000000360e-01
   &XC [&Type "Double"]       2.8655139999999992e+00
   &FOCKSTART [&Type "Double"]       2.7434000000000403e-02
   &SOLV [&Type "Double"]       7.0427999999999980e-01
   &SOLV_INIT [&Type "Double"]       1.2170900000000007e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.7595000000018288e-02
   &INT_DENS [&Type "Double"]       7.6123000000013263e-02
   &INT_DENSIO [&Type "Double"]       2.1750018970000001e+03
   &INT_FUNC [&Type "Double"]       6.7319999999995161e-03
   &INT_POT [&Type "Double"]       7.8974999999967821e-02
   &INT_POTIO [&Type "Double"]       2.8689999999942373e-03
   &INT_SUM [&Type "Double"]       9.0699999999976910e-04
   &SPLITRIJ [&Type "Double"]       6.1179400000000239e-01
   &COSX [&Type "Double"]       5.5942549999999995e+00
$End
$VdW_Correction
   &GeometryIndex 658
   &vdW [&Type "Double"]      -3.3705725183916388e-02
$End
$Single_Point_Data
   &GeometryIndex 658
   &FinalEnergy [&Type "Double"]      -1.9670636513423351e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 658
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7237601928033301e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7706607199157435e+01
1                                      1.4997932082922508e+01
2                                     -8.2137622032274515e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4508485954944938e+01
1                                     -1.3094962846998637e+01
2                                      9.5221416570067641e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1981212442124978e+00
1                                      1.9029692359238712e+00
2                                      1.3083794537793125e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 659
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.592849252413    4.169393361982    3.898499675960
              C     -3.292133106175    5.131839725198    3.074776329886
              C     -1.069102596479    3.755439635329    3.410147049062
              C     -1.185841011726    1.391775111407    4.573391307489
              C     -3.486056055421    0.421937070620    5.395599461091
              C     -5.692491263696    1.812115024578    5.062253933998
              H     -7.308283620316    5.249404465286    3.622161106705
              H     -7.485113314658    1.057375858814    5.696255022376
              H     -3.221321653091    6.959791812972    2.152219118083
              H      0.529511297295    0.301091418103    4.831065947574
              H     -3.557434433427   -1.417631214705    6.288059716730
              C      1.448514570059    4.805362015046    2.595915899574
              N      2.582992429073    6.467608371682    4.604581922059
              H      2.715528466410    5.457951298912    6.238342389427
              H      1.370678647290    7.908960098958    4.988278959119
              H      1.215329602614    5.984255976586    0.924334242068
              H      2.370519889479    3.774545533285    2.332564713630
              Cu     5.889445366744    7.887607033957    3.846541843491
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 659
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2548852979025149e-01
1                                     -2.1328125620840854e-01
2                                      1.3403102535175382e-01
3                                     -1.9980298244417050e-01
4                                     -1.2565950532851033e-01
5                                     -1.3631271183302918e-01
6                                      1.4250024027500485e-01
7                                      1.4441207031909831e-01
8                                      1.3653705489780954e-01
9                                      1.3717642239933869e-01
10                                     1.4233902835271617e-01
11                                    -6.2066753983468281e-02
12                                    -4.3557675735203727e-01
13                                     2.7430194268462882e-01
14                                     2.7613909392481228e-01
15                                     1.4143094476610707e-01
16                                     1.1860627694603898e-01
17                                     6.5071439702248313e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 659
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3484775073441302e-01
1                                     -1.1105288163427307e-01
2                                     -1.3546972937456481e-01
3                                     -1.0894044033524519e-01
4                                     -1.3506167131750146e-01
5                                     -1.3441185086578589e-01
6                                      1.5051782875422159e-01
7                                      1.5042853086872687e-01
8                                      1.5255090374076008e-01
9                                      1.5352530567182954e-01
10                                     1.5049094176102518e-01
11                                    -1.3506694494395255e-01
12                                     1.9341458471222595e-03
13                                     1.9811667544810740e-01
14                                     1.9805126498666792e-01
15                                     1.6626784332644229e-01
16                                    -1.9727313321533657e-03
17                                     5.7494056013290873e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 659
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4106991129796702e+00
1                                      1.3836484662010049e+00
2                                      9.7375762553973444e-01
3                                      1.3388053399275952e+00
4                                      9.7778152114718053e-01
5                                      1.3473511944354726e+00
6                                      9.0102230813994277e-01
7                                      1.4018874212765848e+00
8                                      9.7860224994423950e-01
9                                      1.3900389610580153e+00
10                                     9.7317259596521910e-01
11                                     9.6776046218262513e-01
12                                     8.1661586282855947e-01
13                                     9.7434491765891773e-01
14                                     1.0736158603472208e+00
15                                     9.1030188682323698e-01
16                                     9.1350110537973506e-01
17                                     6.5344374462536081e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1254885297902515e+00
1                                      6.2132812562084041e+00
2                                      5.8659689746482462e+00
3                                      6.1998029824441705e+00
4                                      6.1256595053285121e+00
5                                      6.1363127118330318e+00
6                                      8.5749975972499470e-01
7                                      8.5558792968090125e-01
8                                      8.6346294510219002e-01
9                                      8.6282357760066142e-01
10                                     8.5766097164728372e-01
11                                     6.0620667539834674e+00
12                                     7.4355767573520382e+00
13                                     7.2569805731537107e-01
14                                     7.2386090607518838e-01
15                                     8.5856905523389315e-01
16                                     8.8139372305396113e-01
17                                     2.8349285602977528e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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16                                     1.0000000000000000e+00
17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2548852979025149e-01
1                                     -2.1328125620840410e-01
2                                      1.3403102535175382e-01
3                                     -1.9980298244417050e-01
4                                     -1.2565950532851211e-01
5                                     -1.3631271183303184e-01
6                                      1.4250024027500530e-01
7                                      1.4441207031909875e-01
8                                      1.3653705489780998e-01
9                                      1.3717642239933858e-01
10                                     1.4233902835271628e-01
11                                    -6.2066753983467393e-02
12                                    -4.3557675735203816e-01
13                                     2.7430194268462893e-01
14                                     2.7613909392481162e-01
15                                     1.4143094476610685e-01
16                                     1.1860627694603887e-01
17                                     6.5071439702247247e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8687710067794807e+00
1                                      3.9105404503819088e+00
2                                      3.5811858848918341e+00
3                                      3.8975854871904412e+00
4                                      3.8655534761683654e+00
5                                      3.8826312201658055e+00
6                                      9.6514120337313791e-01
7                                      9.6408547639966025e-01
8                                      9.6989354036785702e-01
9                                      9.6794168212714315e-01
10                                     9.6509144487768295e-01
11                                     3.7782608647702745e+00
12                                     3.3351219739836058e+00
13                                     9.3078224765217532e-01
14                                     9.3050503470431967e-01
15                                     9.6960669624293516e-01
16                                     1.0400104951100815e+00
17                                     7.0189615043480558e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8687710067795251e+00
1                                      3.9105404503821646e+00
2                                      3.5811858848919549e+00
3                                      3.8975854871901010e+00
4                                      3.8655534761682455e+00
5                                      3.8826312201657123e+00
6                                      9.6514120337314013e-01
7                                      9.6408547639964293e-01
8                                      9.6989354036786712e-01
9                                      9.6794168212705989e-01
10                                     9.6509144487767939e-01
11                                     3.7782608647704725e+00
12                                     3.3351219739836679e+00
13                                     9.3078224765218520e-01
14                                     9.3050503470431301e-01
15                                     9.6960669624296580e-01
16                                     1.0400104951101090e+00
17                                     7.0189615043489084e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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5                                      0.0000000000000000e+00
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9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
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14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     0.0000000000000000e+00
17                                     0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 659
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670059194002022e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 659
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670059194002022e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9031778647100992e+01
   &eCorr [&Type "Double"]      -3.8604430745979608e+00
   &eXC [&Type "Double"]      -9.2892221721698959e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 659
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035360200000000e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3075706875900005e+02
$End
$SCF_Timings
   &GeometryIndex 659
   &TOTAL [&Type "Double"]       1.6590068000000002e+01
   &PREP [&Type "Double"]       4.8100459999999998e+00
   &FOCK [&Type "Double"]       1.3484171999999999e+01
   &DENS [&Type "Double"]       2.2955899999999829e-01
   &ETOT [&Type "Double"]       1.2467199999999767e-01
   &POP [&Type "Double"]       2.8228970000000011e+00
   &TRAFO [&Type "Double"]       8.9276800000000112e-01
   &DIIS [&Type "Double"]       1.2006170000000029e+00
   &SOSCF [&Type "Double"]       3.3393099999999976e-01
   &XC [&Type "Double"]       3.2276750000000041e+00
   &FOCKSTART [&Type "Double"]       4.1960000000005770e-02
   &SOLV [&Type "Double"]       1.2220090000000017e+00
   &SOLV_INIT [&Type "Double"]       1.3354099999999924e-01
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       1.2447000000003339e-01
   &INT_DENS [&Type "Double"]       1.2008399999994523e-01
   &INT_DENSIO [&Type "Double"]       6.1600329519999996e+03
   &INT_FUNC [&Type "Double"]       1.2049000000042831e-02
   &INT_POT [&Type "Double"]       1.0583100000000201e-01
   &INT_POTIO [&Type "Double"]       5.8000000000015817e-03
   &INT_SUM [&Type "Double"]       2.7209999999984191e-03
   &SPLITRIJ [&Type "Double"]       1.9301510000000013e+00
   &COSX [&Type "Double"]       7.4319890000000006e+00
$End
$VdW_Correction
   &GeometryIndex 659
   &vdW [&Type "Double"]      -3.3713684364277595e-02
$End
$Single_Point_Data
   &GeometryIndex 659
   &FinalEnergy [&Type "Double"]      -1.9670396330845665e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 659
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.5982961690082425e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.1492240440846152e-05
1                                     -1.8370295038976366e-05
2                                      3.7022370270338030e-06
3                                      9.4619765407761907e-06
4                                      1.8805306097740234e-05
5                                     -3.7621223063708832e-05
6                                     -1.2423495028531309e-06
7                                     -1.1993526410722003e-04
8                                      7.6263076366080748e-05
9                                     -1.0562770361832106e-04
10                                    -1.6838683591409529e-05
11                                     5.3411812519041694e-05
12                                     2.4842754169952038e-05
13                                     1.0362646282173916e-06
14                                     1.1322093888352521e-06
15                                    -1.3063971917047013e-05
16                                     1.4995237630537075e-05
17                                    -1.2108618529246959e-05
18                                     6.7926381713443677e-08
19                                    -1.3862790762068900e-06
20                                    -9.0029553824551000e-06
21                                    -1.4497494214344613e-06
22                                    -4.4721051236018203e-06
23                                    -1.1302641557740006e-05
24                                     2.3985199636447586e-06
25                                     2.4135800270341529e-06
26                                    -1.4597843418662096e-06
27                                    -2.0366216283037827e-06
28                                     6.2919373038040818e-06
29                                    -1.3377398362473506e-05
30                                    -2.2303788045650443e-06
31                                    -3.0711439413293943e-06
32                                    -6.5118791575168662e-06
33                                     4.4449207131700297e-01
34                                    -4.9698371850572487e-01
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38                                     7.5718257841567808e-05
39                                     2.7631172069914219e-05
40                                     1.4694439162009972e-05
41                                     1.8845440005084966e-06
42                                    -5.6296309197283748e-05
43                                     2.7698176314620068e-06
44                                     3.2482587499285567e-05
45                                     7.5310390256118825e-05
46                                     4.2864651441065020e-05
47                                    -1.3187534956595089e-04
48                                    -4.4449727896653302e-01
49                                     4.9696872519931407e-01
50                                     1.2677092093825748e-01
51                                     2.3500845852317417e-05
52                                     2.3557144039113975e-05
53                                     1.5412307477465006e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 660
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.592675593828    4.169561597228    3.899625085921
              C     -3.292116983138    5.132391362771    3.075979964876
              C     -1.069104802352    3.755809774014    3.410458103715
              C     -1.185535782502    1.391586742207    4.572475312619
              C     -3.485659102585    0.421278449200    5.394445396631
              C     -5.692119278424    1.811655105719    5.062187721113
              H     -7.308154512520    5.249719470537    3.624150750246
              H     -7.484629324550    1.056635807501    5.696169148598
              H     -3.221426575417    6.960757507432    2.154247549692
              H      0.529908378778    0.300879346463    4.829588512326
              H     -3.556888594764   -1.418701319647    6.286064803303
              C      1.448500537167    4.804926404280    2.596479691832
              N      2.581884517573    6.469106936438    4.603641680986
              H      2.710500538260    5.462046211059    6.239341753736
              H      1.371157244937    7.912832120656    4.982913542017
              H      1.215991514932    5.981797936761    0.923807310407
              H      2.370703372093    3.773728509489    2.335322443651
              Cu     5.891558407903    7.882810635902    3.848089866650
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 660
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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0                                                        6
1                                                        6
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2542897688651600e-01
1                                     -2.1345629980081071e-01
2                                      1.3425624680428250e-01
3                                     -1.9976198977446913e-01
4                                     -1.2572404933591752e-01
5                                     -1.3632967715048672e-01
6                                      1.4250647696899665e-01
7                                      1.4442013780637752e-01
8                                      1.3653623129316483e-01
9                                      1.3717220644773120e-01
10                                     1.4231910899700795e-01
11                                    -6.1953559294190441e-02
12                                    -4.3556324272581648e-01
13                                     2.7428734358112139e-01
14                                     2.7612439732837046e-01
15                                     1.4146919347322084e-01
16                                     1.1844211414938466e-01
17                                     6.5068433811900306e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 660
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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12                                                       7
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3484686429658854e-01
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3                                     -1.0891018744659320e-01
4                                     -1.3506826196692234e-01
5                                     -1.3443067784394458e-01
6                                      1.5051952761732312e-01
7                                      1.5042993446546493e-01
8                                      1.5255202425143588e-01
9                                      1.5353542111458840e-01
10                                     1.5048912108935042e-01
11                                    -1.3523462485799786e-01
12                                     2.0333038365754064e-03
13                                     1.9813783038884858e-01
14                                     1.9803130764329591e-01
15                                     1.6624795183046415e-01
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 660
   &NAtoms [&Type "Integer"] 18 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 18 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (18,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           6
1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      12                           7                          13                           1
16                                                      12                           7                          14                           1
17                                                      12                           7                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (18,1)] "The bond orders"
                                                         0

0                                      1.4108207724465418e+00
1                                      1.3835792913811251e+00
2                                      9.7375825502075386e-01
3                                      1.3387216256576093e+00
4                                      9.7780283744170693e-01
5                                      1.3474526356942198e+00
6                                      9.0076245419322021e-01
7                                      1.4018361392546699e+00
8                                      9.7859103284763060e-01
9                                      1.3900630277007910e+00
10                                     9.7321006711004099e-01
11                                     9.6774978525498812e-01
12                                     8.1657711935011668e-01
13                                     9.7434995704516081e-01
14                                     1.0737811814898937e+00
15                                     9.1030579927852251e-01
16                                     9.1351378536207239e-01
17                                     6.5349363556913465e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1254289768865160e+00
1                                      6.2134562998008080e+00
2                                      5.8657437531957175e+00
3                                      6.1997619897744753e+00
4                                      6.1257240493359175e+00
5                                      6.1363296771504858e+00
6                                      8.5749352303100368e-01
7                                      8.5557986219362192e-01
8                                      8.6346376870683461e-01
9                                      8.6282779355226835e-01
10                                     8.5768089100299205e-01
11                                     6.0619535592941904e+00
12                                     7.4355632427258165e+00
13                                     7.2571265641887872e-01
14                                     7.2387560267162976e-01
15                                     8.5853080652677927e-01
16                                     8.8155788585061567e-01
17                                     2.8349315661880986e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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17                                     2.9000000000000000e+01
   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.2542897688651600e-01
1                                     -2.1345629980080805e-01
2                                      1.3425624680428250e-01
3                                     -1.9976198977447535e-01
4                                     -1.2572404933591752e-01
5                                     -1.3632967715048583e-01
6                                      1.4250647696899632e-01
7                                      1.4442013780637808e-01
8                                      1.3653623129316539e-01
9                                      1.3717220644773165e-01
10                                     1.4231910899700795e-01
11                                    -6.1953559294190441e-02
12                                    -4.3556324272581648e-01
13                                     2.7428734358112128e-01
14                                     2.7612439732837024e-01
15                                     1.4146919347322073e-01
16                                     1.1844211414938433e-01
17                                     6.5068433811901372e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8687798038774783e+00
1                                      3.9106621482669919e+00
2                                      3.5807319461667610e+00
3                                      3.8977276395952076e+00
4                                      3.8655667821657307e+00
5                                      3.8825675986271797e+00
6                                      9.6513810089833407e-01
7                                      9.6408203511683210e-01
8                                      9.6990122906568244e-01
9                                      9.6793966547184185e-01
10                                     9.6509974660294851e-01
11                                     3.7781496192156512e+00
12                                     3.3351548218751699e+00
13                                     9.3079832283328356e-01
14                                     9.3050997986688611e-01
15                                     9.6959352241280172e-01
16                                     1.0400586864840982e+00
17                                     7.0193867639220286e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8687798038775565e+00
1                                      3.9106621482669945e+00
2                                      3.5807319461667024e+00
3                                      3.8977276395950584e+00
4                                      3.8655667821653488e+00
5                                      3.8825675986271415e+00
6                                      9.6513810089832186e-01
7                                      9.6408203511681057e-01
8                                      9.6990122906567566e-01
9                                      9.6793966547181964e-01
10                                     9.6509974660287690e-01
11                                     3.7781496192154904e+00
12                                     3.3351548218752001e+00
13                                     9.3079832283328456e-01
14                                     9.3050997986689088e-01
15                                     9.6959352241276497e-01
16                                     1.0400586864840671e+00
17                                     7.0193867639213181e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 660
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670059230035749e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 660
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670059230035749e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9031998659184964e+01
   &eCorr [&Type "Double"]      -3.8604609082843218e+00
   &eXC [&Type "Double"]      -9.2892459567469288e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 660
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035691500000000e-01
   &NPoints [&Type "Integer"] 1687
   &SurfaceArea [&Type "Double"]       6.3068062944500002e+02
$End
$SCF_Timings
   &GeometryIndex 660
   &TOTAL [&Type "Double"]       1.4119019000000002e+01
   &PREP [&Type "Double"]       4.1292350000000004e+00
   &FOCK [&Type "Double"]       1.2169793000000002e+01
   &DENS [&Type "Double"]       9.4608000000002690e-02
   &ETOT [&Type "Double"]       4.8275000000000290e-02
   &POP [&Type "Double"]       3.9945319999999995e+00
   &TRAFO [&Type "Double"]       5.1166999999999518e-02
   &DIIS [&Type "Double"]       6.6466999999999388e-02
   &SOSCF [&Type "Double"]       4.8500300000000074e-01
   &XC [&Type "Double"]       5.5590479999999962e+00
   &FOCKSTART [&Type "Double"]       2.7730999999998396e-02
   &SOLV [&Type "Double"]       5.2608400000000088e-01
   &SOLV_INIT [&Type "Double"]       1.2810800000000011e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       5.4636000000011897e-02
   &INT_DENS [&Type "Double"]       5.6596000000014968e-02
   &INT_DENSIO [&Type "Double"]       2.7297722720000002e+03
   &INT_FUNC [&Type "Double"]       5.2859999999856910e-03
   &INT_POT [&Type "Double"]       5.7085000000008712e-02
   &INT_POTIO [&Type "Double"]       1.9730000000137693e-03
   &INT_SUM [&Type "Double"]       2.7770000000018058e-03
   &SPLITRIJ [&Type "Double"]       5.1528799999999908e-01
   &COSX [&Type "Double"]       6.3287589999999989e+00
$End
$VdW_Correction
   &GeometryIndex 660
   &vdW [&Type "Double"]      -3.3715457376987015e-02
$End
$Single_Point_Data
   &GeometryIndex 660
   &FinalEnergy [&Type "Double"]      -1.9670396384609519e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 660
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7237075847318226e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7729618624114593e+01
1                                      1.4961066934706123e+01
2                                     -8.1955083374960092e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4531897910867997e+01
1                                     -1.3057547912668095e+01
2                                      9.5068339798279844e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1977207132465963e+00
1                                      1.9035190220380276e+00
2                                      1.3113256423319752e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Info
   &GeometryIndex 660
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 1
   &NumOfAtoms [&Type "Integer"] 18
   &NumOfElectrons [&Type "Integer"] 86
   &NumOfBasisFuncts [&Type "Integer"] 347
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 582
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 660
   &GTOINT [&Type "Double"]       3.1204783439999737e+03
   &SCF [&Type "Double"]       1.4584951267000013e+04
   &SCFGRAD [&Type "Double"]       4.6415208139999950e+03
   &GSTEP [&Type "Double"]       5.9884170000291963e+00
   &PROP [&Type "Double"]       3.3957166799999698e+02
   &SUM [&Type "Double"]       2.2692510510000007e+04
$End
